lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(F)ccc(Nc2cccc(Cl)c2-c2ccc3c(c2)CCO3)c1C(=O)O
InChIKey: AEXSFYRPHQUGTJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP3 (unknown origin) expressed in Escherichia coli ER2566 assessed as inhibition constant preincubated with compound for 10 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based analysis
Measurement: Ki = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 397.83, ALogP 5.83, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CC(NC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1)C1CC1
InChIKey: ATJZYPCBBRVANB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 5.63, HBA 3, HBD 2, PSA 57.78, QED 0.45
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1)C(C)C
InChIKey: QPVPBCXDMKGAQP-FBUQYSLZSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 774.92, ALogP 0.36, HBA 9, HBD 9, PSA 262.38, QED 0.03
Compound (SMILES): CC[C@H]1C(C(=O)NCCCc2cn(CCCC(=O)Nc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)nn2)CC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: KMHMVYMGAVCKEQ-CZODKEPOSA-J
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to E-selectin SCR2 domain (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1314.43
Compound (SMILES): COc1ccc(CNc2nncc3c2sc2nc(C)c(Cl)c(C)c23)cc1F
InChIKey: MLGZQNHNCVBBHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 402.88, ALogP 5.27, HBA 6, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): O=c1cc(O)cc(CCCCCC2CCCCC2)[nH]1
InChIKey: DFFULFCPKWLZLW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 263.38, ALogP 3.76, HBA 2, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1)C(C)C
InChIKey: WSGJLZWGFILROL-KGZBIEIFSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of recombinant human PARL using KSp106 as substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 685.87, ALogP 0.47, HBA 8, HBD 6, PSA 208.9, QED 0.08
Compound (SMILES): COc1cc(-c2ccc3[nH]c(NC(=O)NCCOc4cccnc4)nc3c2)cnc1OC
InChIKey: YBPCYHFIQZVIRM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 434.46, ALogP 3.24, HBA 7, HBD 3, PSA 123.28, QED 0.36
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)cc2)c1
InChIKey: ANHYOVWSJNFDLF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 523.03, ALogP 5.05, HBA 7, HBD 1, PSA 102.01, QED 0.39
Compound (SMILES): c1cc(-c2cc(C3CCNCC3)n[nH]2)c2cc[nH]c2n1
InChIKey: KAVINHSQSZLJGI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 120.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 267.34, ALogP 2.42, HBA 3, HBD 3, PSA 69.39, QED 0.67
Compound (SMILES): O=C1N[C@H](C2CC2)[C@@H](C(=O)N2CCC(N3CCCCC3)CC2)c2ccc(F)cc21
InChIKey: DQYMWLNPJQWTSD-LEWJYISDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 399.51, ALogP 2.91, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)c(OC)c1OC
InChIKey: JGOPTESGPYJSBC-NVNXTCNLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.32, ALogP 3.03, HBA 6, HBD 1, PSA 74.22, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: CJOHTROHGPRFGL-DQAZYZLLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 4201.69
Compound (SMILES): CO[C@@]1(C)[C@@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-BQFCYCMXSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): Cc1nc2ncnn2c(NCc2ccccc2)c1Cc1cccc(N)c1
InChIKey: VRAGLLHTHJHMSS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.42, ALogP 3.22, HBA 6, HBD 2, PSA 81.13, QED 0.54
Compound (SMILES): COc1cccc2cc(-c3cc(C)cc4nc(OC(F)F)cnc34)oc12
InChIKey: VXKKYOLEQBFNIL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.33, ALogP 4.96, HBA 5, HBD 0, PSA 57.38, QED 0.52
Compound (SMILES): COC(=O)c1ccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)cc1
InChIKey: CYTPXFVWWMFAJD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.45, ALogP 3.27, HBA 6, HBD 1, PSA 80.34, QED 0.68
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2c(Br)cc(OC)c(CC(=O)O)c2n1
InChIKey: OWMORJBWVIOWLK-PGGUUEOZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to N-terminal Avi-tagged biotinylated human Cbl-b (40 to 426 residues) expressed in Escherichia coli by SPR assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 661.46, ALogP 3.72, HBA 10, HBD 1, PSA 170.87, QED 0.23
Compound (SMILES): COCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: GVCRWBFUCLSMAG-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.56, ALogP 4.99, HBA 5, HBD 1, PSA 52.17, QED 0.3
Compound (SMILES): CN1CCCN(c2ccc(Nc3ncc(Br)c(Nc4ccccc4NS(=O)(=O)C4CC4)n3)cc2)CC1
InChIKey: CMLZWOZIYPTVCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: IC50 = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 572.53, ALogP 4.77, HBA 8, HBD 3, PSA 102.49, QED 0.35
Compound (SMILES): Cc1nc2oc3c(NC4CC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: PSYRZNJHKGGCAB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.74, ALogP 3.62, HBA 5, HBD 1, PSA 63.84, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: KBDMHWKHXBSPGM-HHHXNRCGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 30 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 83600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 563.68, ALogP 4.84, HBA 6, HBD 2, PSA 128.11, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(COC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: KIIFAHOTUJUAOZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis-tagged full-length recombinant human HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2368 nM (pChEMBL 5.630000114440918)
Descriptors: MW 455.51, ALogP 4.5, HBA 5, HBD 2, PSA 83.8, QED 0.34
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2ccc3ncccc3c2)CC1
InChIKey: BYOLFCFXBMKTDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 407.5, ALogP 3.15, HBA 6, HBD 0, PSA 80.46, QED 0.52
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCNC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: DLNQQIKPLWYLIB-QNGOZBTKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 15.65 nM (pChEMBL 7.800000190734863)
Descriptors: MW 503.52, ALogP 0.29, HBA 6, HBD 5, PSA 156.94, QED 0.11
Compound (SMILES): CN1CCN(C(=O)NC2CCCCC2)CC(Cn2cc3c(=O)n(C)cc(-c4ccn(C)n4)c3n2)C1
InChIKey: TYZAIZWLYSMRFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 480.62, ALogP 2.04, HBA 8, HBD 1, PSA 93.22, QED 0.62
Compound (SMILES): O=C(OCCCOc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: HJOPDTWXIWUHRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.33, ALogP 2.19, HBA 8, HBD 0, PSA 118.71, QED 0.22
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)CO
InChIKey: USNVOJDHIXBAFO-NVHJMKHWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at wildtype Estrogen receptor (unknown origin) transfected in SK-BR-3 cells co-transfected with estrogen receptor element incubated for 24 hrs in presence of beta-estradiol by Dual-Glo reporter gene assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 698.7, ALogP 6.23, HBA 5, HBD 3, PSA 77.59, QED 0.15
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: SFKAXUUDIGSMBK-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 586.66, ALogP 5.13, HBA 8, HBD 1, PSA 98.94, QED 0.27
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NO)cc1
InChIKey: FMCAMBYZONPQAZ-WQLSENKSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 299.29, ALogP -0.26, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCNCC5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: BQUHUDOWTAYJIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.13, ALogP 3.93, HBA 9, HBD 3, PSA 113.99, QED 0.24
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3nc(Cl)c(Cl)n3CC3CCOCC3)c2o1
InChIKey: BGXYNRUOVHTASG-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 572.52, ALogP 3.19, HBA 9, HBD 0, PSA 102.81, QED 0.45
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ncccc2C)CC1
InChIKey: HTXWLTSAWFRCQK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 505.58, ALogP 3.01, HBA 7, HBD 2, PSA 125.59, QED 0.38
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2cccc(C)c2)CC1
InChIKey: IDEONIWVCYOQED-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 504.59, ALogP 3.62, HBA 6, HBD 2, PSA 112.7, QED 0.38
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccccc2C(=O)N1Cc1cc2cccnc2[nH]1
InChIKey: FOSINXDOLAIHSG-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 414.44, ALogP 3.72, HBA 3, HBD 2, PSA 78.09, QED 0.52
Compound (SMILES): O=C(N/N=C(\CS(=O)(=O)c1ccccc1)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIKey: XFTQPZUUCHXBFM-CTIFCZGASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 717.89, ALogP 4.33, HBA 8, HBD 3, PSA 155.5, QED 0.16
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4ccc(C5CCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)nc23)ccc1C(=O)N(C)C
InChIKey: LXGXWTBAJXFYLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 750.86, ALogP 4.77, HBA 9, HBD 2, PSA 151.91, QED 0.22
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCc2cccc(C(=O)NO)c2)cc1
InChIKey: MCRFDLGSJWXWCS-UNOMPAQXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.44, ALogP 0.67, HBA 5, HBD 4, PSA 127.84, QED 0.23
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2ccc3nc[nH]c3c2)CC1
InChIKey: OYRJYNQYUCKCQW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 396.48, ALogP 2.48, HBA 6, HBD 1, PSA 96.25, QED 0.57
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccn(C)n3)c2o1
InChIKey: XQODQNSFZKRZIC-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 419.51, ALogP 1, HBA 8, HBD 0, PSA 93.58, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: LUDLXALGIXHFKE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 349.39, ALogP 2.41, HBA 3, HBD 3, PSA 85.43, QED 0.5
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3ccc4ncnn4c3)CC2)c1Cl
InChIKey: BGKSJLCSMVZTBH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 380.86, ALogP 1.68, HBA 7, HBD 0, PSA 85.39, QED 0.69
Compound (SMILES): COc1ncc(C#CC2CCN(Cc3cnc(NC(C)=O)s3)CC2)cn1
InChIKey: ZSINBCSGIUCGCZ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 48.51 nM (pChEMBL 7.309999942779541)
Descriptors: MW 371.47, ALogP 2.16, HBA 7, HBD 1, PSA 80.24, QED 0.83
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(OCCN5CCNCC5)cc4)cc3c2)cs1
InChIKey: XJINQPXIAIYVNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.59, ALogP 4.53, HBA 6, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): N#Cc1n[nH]c2ccc(NCc3cc(F)ccc3OCC(F)F)cc12
InChIKey: UWXAGMXVWDWRRX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 346.31, ALogP 3.83, HBA 4, HBD 2, PSA 73.73, QED 0.71
Compound (SMILES): O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)c(F)c2)C1)NO
InChIKey: QUGSSYCUBMQIII-ZDUSSCGKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 609.53, ALogP 2.92, HBA 7, HBD 5, PSA 166.17, QED 0.17
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1ccco1)NC(=O)C2=C(C)C
InChIKey: JEYWMXMCGVSPIM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 424.48, ALogP 4.5, HBA 5, HBD 2, PSA 97.64, QED 0.59
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2C[C@@H](CO)C2)c(=O)n4C)cn1
InChIKey: DLHJRAKHDORRSU-UJKQEGAGSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.47, ALogP 3.04, HBA 7, HBD 1, PSA 82.17, QED 0.55
Compound (SMILES): c1cnc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: KNGDSLDIOAICSE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3ncccc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: JJCBZFRZCRLUGS-QFIPXVFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.34
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OCC)cc2)c1
InChIKey: CWBOWKBAALOURN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 488.59, ALogP 4.4, HBA 7, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(OC)cc4)cc3F)ncnc2cc1OC
InChIKey: SVNFOGJWSOMBNJ-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.58, ALogP 6.05, HBA 7, HBD 2, PSA 111.67, QED 0.22
Compound (SMILES): COc1ccc(O)c(Nc2ncc3cc(-c4ccc(-c5cccc(C)n5)cc4Cl)c(=O)n(CCCCN)c3n2)c1
InChIKey: AUGTXTWXBQFBCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 557.05, ALogP 5.68, HBA 9, HBD 3, PSA 128.18, QED 0.16
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cnc1OC
InChIKey: ZGOADLIMIODLBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 434.46, ALogP 3.01, HBA 8, HBD 2, PSA 111.9, QED 0.41
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@@H](N)CSC23CC4CC(CC(C4)C2)C3)[C@H]1O
InChIKey: HERNYZLLIUIKRL-ODUMNJGYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase N (unknown origin) using Ala-AMC as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 550.13, ALogP 1.9, HBA 10, HBD 3, PSA 131.42, QED 0.42
Compound (SMILES): Cn1ccnc1C(=O)c1ccc(NC(=O)CC(C(=O)O)c2csc(-c3ccccc3)n2)cc1
InChIKey: RTKAEEWKNXZBSL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 38120 nM (pChEMBL 4.420000076293945)
Descriptors: MW 460.52, ALogP 3.97, HBA 7, HBD 2, PSA 114.18, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: VYZKTQAFGPNQBW-AREMUKBSSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 490.57, ALogP 3.31, HBA 6, HBD 2, PSA 112.7, QED 0.39
Compound (SMILES): c1ccc2c(NCCCCCCNCCc3c[nH]cn3)c3c(nc2c1)CCCC3
InChIKey: OCIWKQUQLWGQQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.56, ALogP 4.64, HBA 4, HBD 3, PSA 65.63, QED 0.42
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: UJKLWKJOOKVYPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 324.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 510.38, ALogP 3.41, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): O=C(O)CC(NC(=O)Cc1ccccc1)c1cccc(Cl)c1
InChIKey: KPNXJVGYPYRCHY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.77, ALogP 3.21, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c4c2[C@@H](F)[C@@H](F)[C@]4(O)C(F)(F)C3(F)F)c1
InChIKey: XBKXKZWZHRTYSX-OAGGEKHMSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: VEGF ELISA Assay: The ability of the disclosed compounds to inhibit HIF-2α was measured by determining VEGF expression in 786-O cells. About 7500 786-O cells were seeded into each well of a 96-well, white, clear bottom plate (07-200-566, Fisher Scientific) with 200 ul growth medium. Four hours later, compounds were dispensed into wells by Tecan D300e digital dispenser with starting concentration of 10 uM and ½ log of dilution down to 1 nM as final concentration. Each concentration of treatment was performed in duplicate. About 20 hours later, medium was removed and fresh medium was added, followed by compounds treatment as described above. 24 hours later, cell culture medium was collected to determine VEGF concentration using an ELISA kit (R&D systems, cat #DVE00) following the manufacturer's instruction.The EC50 is calculated by GraphPad Prism using the dose-response-inhibition (four parameter) equation. The plate with cells was then subjected to CellTiter-Glo luminescence cell viability assay (Promega) to determine the effect of these compounds on cell numbers after the above treatment.
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.25, ALogP 4.78, HBA 3, HBD 1, PSA 53.25, QED 0.73
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccc(F)cc2C(=O)N1Cc1cc2cccnc2[nH]1
InChIKey: BBYFVFBCLWNUQR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.43, ALogP 3.85, HBA 3, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc([C@H]2CC[C@H](N3CCC3)CC2)ncc1Cl
InChIKey: AKLKAOAZHFERJC-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 572.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 449.02, ALogP 4.79, HBA 6, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): Cc1cc(Nc2ncc(Br)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)ccc1N1CCCN(C)CC1
InChIKey: AYHLAGYMKZQTMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: IC50 = 10.24 nM (pChEMBL 7.989999771118164)
Descriptors: MW 586.56, ALogP 5.08, HBA 8, HBD 3, PSA 102.49, QED 0.34
Compound (SMILES): COCCCNc1ncnc2c1oc1nc(C)c(Cl)c(C)c12.Cl
InChIKey: DRAVXTBKCBLNKS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 320.78, ALogP 3.49, HBA 6, HBD 1, PSA 73.07, QED 0.73
Compound (SMILES): Cc1ccc(N2CCN(C)CC2)cc1C(=O)NC1(c2cc(-c3cnn(C)c3)nc3ccccc23)CC1
InChIKey: MMVYUHFDLZLNDJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease using Z-RLRGG-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 60 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.62, ALogP 4.11, HBA 6, HBD 1, PSA 66.29, QED 0.47
Compound (SMILES): O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)Oc2cc(O)ccc21
InChIKey: USOZWYNTHPTMDM-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.36, ALogP 4.73, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C3OCCO3)c2)cc1OC
InChIKey: PAZUJBZUWKVGSF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 587.5, ALogP 5.59, HBA 8, HBD 1, PSA 103.4, QED 0.35
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CN)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: HRNCQKBAXVJBKY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.26, ALogP 1.69, HBA 8, HBD 3, PSA 148.75, QED 0.55
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC(C)/C=C/S(C)(=O)=O)n[nH]1
InChIKey: BCOGTWRAWDRSOP-MDZDMXLPSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 363.44, ALogP 2.15, HBA 5, HBD 2, PSA 101.15, QED 0.78
Compound (SMILES): CC1Cc2ccccc2N(c2cc(Cl)nc(OCCC(=O)O)n2)C1
InChIKey: UNTLIBYKHAHIIR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 347.8, ALogP 3.31, HBA 5, HBD 1, PSA 75.55, QED 0.84
Compound (SMILES): Fc1ccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: CJYPLQDLOHHSGA-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 373.43, ALogP 4.71, HBA 4, HBD 1, PSA 41.3, QED 0.56
Compound (SMILES): Nc1ccc2cc(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3ccc(F)cc3)C4=O)[nH]c2n1
InChIKey: PFLMLTFIZDNHRL-SANMLTNESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.48, ALogP 3.71, HBA 4, HBD 2, PSA 95.32, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: MLOLQJNKXBNWFW-JMUPIODPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 4731.42
Compound (SMILES): Cc1nc2ncnn2c(NCc2cccnc2)c1Cc1cccc(N)c1
InChIKey: REKBZIINVKBDJD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.41, ALogP 2.61, HBA 7, HBD 2, PSA 94.02, QED 0.54
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(F)c1
InChIKey: BJCJPPYJQMCKQD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.33, ALogP 2.23, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): Cc1ccc(Oc2ccc3nc4c(c(N)c3c2)CCCCC4)cc1.Cl
InChIKey: QXJDCEIBSCUVGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 318.42, ALogP 5.19, HBA 3, HBD 1, PSA 48.14, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2OC(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]1O
InChIKey: JCVPTKQTWLZBHT-YNUHATHGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 667.77, ALogP 3.51, HBA 11, HBD 3, PSA 140.57, QED 0.21
Compound (SMILES): O=C(CCCCCOc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: YYTVHUNDYNUXIM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 602.75, ALogP 6.81, HBA 8, HBD 3, PSA 108.33, QED 0.06
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2ncsc2c1
InChIKey: CDZYJHRBAVIMAQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 296.31, ALogP 3.24, HBA 5, HBD 2, PSA 94.21, QED 0.76
Compound (SMILES): CC(C)COc1ccc(-c2ccc(C(=O)O)c(O)c2)cc1C#N
InChIKey: OVQODKWBAMSPAQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 8302 nM (pChEMBL 5.079999923706055)
Descriptors: MW 311.34, ALogP 3.66, HBA 4, HBD 2, PSA 90.55, QED 0.88
Compound (SMILES): Cc1nc2sc3c(NC4CCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: SWHYPVCIFKRIEU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.83, ALogP 4.47, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): O=C(NCCN1CCNCC1)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: RLAROMMNQNOOBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.56, ALogP 3.73, HBA 5, HBD 3, PSA 73.05, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
InChIKey: XZEXONCHEDFNRN-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) by fluorescence polarization method
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 815.99, ALogP 5.26, HBA 11, HBD 4, PSA 195.68, QED 0.14
Compound (SMILES): CCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: RMRXXRGSWZMUHN-XAWYEFCRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 275.39, ALogP 0.15, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)Oc2cc(O)ccc21
InChIKey: UXPLUBCJOXYHRI-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.81, ALogP 5.24, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3nccn4nccc34)C2)n1
InChIKey: JZBISQRYUUZSEV-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET F1200I mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 612.58, ALogP 4.16, HBA 11, HBD 1, PSA 128.13, QED 0.28
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc4c(c3)CCCN4)CC2)s1
InChIKey: ULSIBXYDGDCUIR-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 184.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 395.53, ALogP 3.12, HBA 6, HBD 2, PSA 70.15, QED 0.78
Compound (SMILES): Cc1nc2sc3c(N4CCCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: MPHZKSQSYNUGQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 318.83, ALogP 4.11, HBA 5, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCN1CCNCC1
InChIKey: LPBVBHBFWUMHMQ-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 617.95, ALogP 6.09, HBA 6, HBD 4, PSA 94.73, QED 0.08
Compound (SMILES): Cl.OCCC[C@H](O)CCCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: BQPNCWXURUAKCD-PFSRLQKBSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCC(O)CF)cc12
InChIKey: SZIZMZKXYVOCGE-UEWDXFNNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Ala-Pro-paranitroanilide as chromogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.39, ALogP 1.43, HBA 6, HBD 2, PSA 115.55, QED 0.68
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(NC)cc2)NC1=O
InChIKey: VRJGJJHXIJDUDK-IFQSKSCASA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 631.86, ALogP 4.96, HBA 5, HBD 5, PSA 128.43, QED 0.17
Compound (SMILES): CNC(=O)c1ncn2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIKey: ZYRAGIUNEKRKPA-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Activation of GCN2 in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by halofuginone addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 525.9, ALogP 3.64, HBA 7, HBD 2, PSA 114.69, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(N)=O
InChIKey: XLDMMEALGAAMIB-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 505.77, ALogP 6.56, HBA 4, HBD 3, PSA 93.45, QED 0.13