lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: QNOLCEYBNIBMOW-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.42, ALogP 2.76, HBA 5, HBD 3, PSA 97.11, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)nc3)ncc2Cl)cc1Cl
InChIKey: LGHYIGVWQBVHRA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 V561M mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 499.41, ALogP 4.54, HBA 8, HBD 3, PSA 98.31, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: XXARTRKPXSZSIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 576.7, ALogP 5.35, HBA 8, HBD 3, PSA 123.4, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: OHLTVKXYRSFZSI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 606.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.33, ALogP 3.89, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(/C(N)=N/O)c2)c1
InChIKey: FEKYTTYUOFPQHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 300.32, ALogP 2.43, HBA 4, HBD 4, PSA 108.97, QED 0.3
Compound (SMILES): COCCNC(=O)CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: PZTJPZYBWQCIII-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 589.74, ALogP 4.35, HBA 9, HBD 1, PSA 103.88, QED 0.2
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)NCCOCCOCCNC(=O)CCCCCN2/C(=C/C=C/C3=[N+](C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.F[B-](F)(F)F
InChIKey: HVUOUECZRNAZTR-UHFFFAOYSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1006.72
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=S)SCCCN4CCOCC4)CC3)cc2)ncc1Cl
InChIKey: RIYIWLOFGFZNDV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 641.27, ALogP 4.84, HBA 10, HBD 3, PSA 97.89, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc(F)cc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: BIFIUDZXOVRBQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 502.55, ALogP 2.2, HBA 6, HBD 3, PSA 152.66, QED 0.47
Compound (SMILES): COc1cc(C(=O)O)cc(NS(=O)(=O)c2cc(Cl)ccc2C)c1Cl
InChIKey: OCRLYEFLKHFOEO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 using PDHKtide and Mn2+ as substrates pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 3.81, HBA 4, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in calcein-AM fluorescence intensity using calcein-AM as tracer preincubated for 30 mins followed by calcein-AM addition and measured within 30 mins at 30s intervals by fluorescence based analysis
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): COCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: CAYMPNKZKJYXQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 323.42, ALogP 1.76, HBA 6, HBD 2, PSA 76.38, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)sn1
InChIKey: KZEIANFJZMOYRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.49, ALogP 4.36, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: JVNLSMTUYJQROQ-RMSUTWCESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 4147.87
Compound (SMILES): O=C(c1ccc2cn[nH]c2c1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: HBNFLKPKZWDEDR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 387.4, ALogP 4.68, HBA 2, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3cccc(C(F)(F)F)c3)o2)c(C(=O)O)c1
InChIKey: CDKKKFRECNVLCU-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced cAMP decrease preincubated for 30 mins followed by MDL29,951 addition and measured after 60 mins in presence of forskolin by fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.43, ALogP 6.59, HBA 4, HBD 2, PSA 88.77, QED 0.32
Compound (SMILES): C=CC(=O)OCc1cc(-c2ccc(NC(=O)CC)cc2)nc2ccccc12
InChIKey: UIEVIMUKPVOOPY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase-3 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.41, ALogP 4.48, HBA 4, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2F)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: KRONSMABPCAKPZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 2337 nM (pChEMBL 5.630000114440918)
Descriptors: MW 396.42, ALogP 3.39, HBA 5, HBD 3, PSA 96.25, QED 0.42
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3F)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: SLYRYQGKFIGQJP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin) using H-D-Pro-Phe-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 504.91, ALogP 3.38, HBA 10, HBD 1, PSA 126.63, QED 0.35
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CCCCC4)nc3C)oc12
InChIKey: CEEIPSFNYOHYRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 583.7, ALogP 8.32, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: VTAMZSLMINDKQQ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.23, ALogP 4.45, HBA 4, HBD 1, PSA 39.72, QED 0.83
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Cl)c1
InChIKey: SZVXAPLAMWLCCP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CN(CC5COC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)C5)CCN43)C2=O)C(=O)N1
InChIKey: DGOOGLKGZDROBO-XTWCAYRSSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 807.99, ALogP 5.97, HBA 9, HBD 2, PSA 114.89, QED 0.23
Compound (SMILES): CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c2ccc(O)cc12)c1ccc2scnc2c1
InChIKey: ZEQNNGUVENPVCM-DEOSSOPVSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to hexameric HIV-1 NL4.3 capsid protein assessed as dissociation constant by SPR assay
Measurement: Kd = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 520.56, ALogP 4.69, HBA 5, HBD 3, PSA 98.32, QED 0.29
Compound (SMILES): COc1cncc(-c2cn[nH]c2/C=C/c2ccc(NC(=O)Nc3cc(C(C)(C)C(F)(F)F)on3)c(Cl)c2)c1
InChIKey: DZFGFFOWGLWGDC-GQCTYLIASA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) V804M mutant
Measurement: IC50 = 162.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 546.94, ALogP 6.78, HBA 6, HBD 3, PSA 117.96, QED 0.24
Compound (SMILES): COc1cn(Cc2cn(-c3cc(Br)cnc3C#N)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: PHVXLQBVHSJYJU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 14198 nM (pChEMBL 4.849999904632568)
Descriptors: MW 599.24, ALogP 4.07, HBA 11, HBD 0, PSA 129.33, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: LMCWPKSAYAYMAO-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.33, ALogP 5.26, HBA 5, HBD 2, PSA 118.41, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCCCCCNc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: BUULUTGYNYYXCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.5, ALogP 7.03, HBA 5, HBD 2, PSA 80.09, QED 0.17
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NCc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: HXNTUZCBBYNYCU-ZGELKJLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 2596.7 nM (pChEMBL 5.590000152587891)
Descriptors: MW 588.75, ALogP 6.19, HBA 6, HBD 1, PSA 60.03, QED 0.24
Compound (SMILES): COc1cc2c(cc1C1=CCNCCC1)N=C(N)C21CCC1
InChIKey: MYVMGPPNOVGMFB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using H3 as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 297.4, ALogP 2.89, HBA 4, HBD 2, PSA 59.64, QED 0.88
Compound (SMILES): COc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F
InChIKey: PTKRHBXNNDLRPO-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 548.55, ALogP 4.64, HBA 11, HBD 1, PSA 111.82, QED 0.31
Compound (SMILES): CCCCNC(=O)C(c1ccccc1Br)N(CC(C)CC)C(=O)Cn1cc(-c2ccccc2)nn1
InChIKey: ZZIPXSMPGXQPLU-UHFFFAOYSA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to recombinant human BAG3 domain assessed as dissociation constant by SPR analysis
Measurement: Kd = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 540.51, ALogP 5.24, HBA 5, HBD 1, PSA 80.12, QED 0.32
Compound (SMILES): Cc1nc(NC(=O)N[C@@H]2CCCC[C@H]2O)ccc1Oc1c[nH]c2ncc(Cl)cc12
InChIKey: GOBKWNPOFYTENA-HUUCEWRRSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to recombinant CSF-1R (unknown origin) assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 415.88, ALogP 4.14, HBA 5, HBD 4, PSA 112.16, QED 0.51
Compound (SMILES): Nc1ccccc1C(=O)/C=C/c1ccc(Cl)nc1
InChIKey: GACQEEWWCJDXID-FNORWQNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 258.71, ALogP 3.21, HBA 3, HBD 1, PSA 55.98, QED 0.4
Compound (SMILES): O=C1NCc2cc(-c3cccnc3C3CC3)c(-c3ccc(F)cc3F)cc21
InChIKey: QLFHTYMYLVAWCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulator activity at rat mGluR3 receptor by TI flux assay-based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.38, ALogP 4.81, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(Cl)cc3)c2-c2ccccc2)cc1
InChIKey: FSWPHUCAJJFFFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 467.94, ALogP 4.48, HBA 5, HBD 3, PSA 119.11, QED 0.4
Compound (SMILES): CN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3cn[nH]c(=O)c23)ccc1C1CCOCC1
InChIKey: AAGQENGNKQLQIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 1 hr followed by anti-CD3 addition and measured after 15 min by ELISA method
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 513.58, ALogP 4.47, HBA 8, HBD 2, PSA 100.44, QED 0.35
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)N2CC(O)C2)n1
InChIKey: PUPNANPKHXRFHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 476.53, ALogP 2.05, HBA 8, HBD 2, PSA 120.66, QED 0.58
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C1
InChIKey: LKPPJLGXLLPHKQ-UVWWXKGLSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 647.68, ALogP 5.28, HBA 5, HBD 3, PSA 127.25, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)C6CC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: ABYQYMJWHBPTHY-MCAHOCMRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 566.7, ALogP 4.93, HBA 6, HBD 1, PSA 77.1, QED 0.36
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3cc(P(C)(C)=O)ccc13)CCCCC(=O)N2
InChIKey: QHILCUORSZQEKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 589.68, ALogP 5.22, HBA 9, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)C(=O)N4CCCC4)CC3)C2=O)c(F)c1
InChIKey: WULFDXCNSFJWHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 6743 nM (pChEMBL 5.170000076293945)
Descriptors: MW 523.57, ALogP 1.73, HBA 6, HBD 2, PSA 113.5, QED 0.36
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CSc2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: HXHWIARVNZXUMW-IXCJQBJRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 481.61, ALogP 6.14, HBA 4, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): Cc1c(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c(C2CC2)nn1C
InChIKey: KGJPPSLYTCGVBK-MRXNPFEDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.57, ALogP 4.39, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): COc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: LTUSVQXTFPRAFB-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.32, ALogP 4.55, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): COc1cc2c(cc1O)CC(CC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: DSMISVLYMKJMLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.47, ALogP 4.06, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)on1
InChIKey: KLCBEXKZLLKSAW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 440.51, ALogP 4.88, HBA 6, HBD 2, PSA 101.63, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1cn([C@@H]2[C@@H](O)[C@@H](Sc3ccc(F)c(F)c3)O[C@H](CO)[C@@H]2O)nn1)c1cc(F)c(F)c(F)c1
InChIKey: QLQQULWYWPPNKX-MMXJFWRNSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 644.6, ALogP 3.21, HBA 10, HBD 4, PSA 146.8, QED 0.17
Compound (SMILES): N#Cc1cc(C(=O)N2CCC[C@H](c3ccnc(N4CCCC4)n3)C2)c[nH]1
InChIKey: YCEPTOSNCVVMQK-AWEZNQCLSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19/cyclin C overexpressed in insect cells assessed as apparent dissociation constant
Measurement: Kd < 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.43, ALogP 2.3, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NCCO)CC3)nc2n1C1CCCC1
InChIKey: NGUCWQFIGVJAIF-QAQDUYKDSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.55, ALogP 2.55, HBA 7, HBD 3, PSA 95.31, QED 0.64
Compound (SMILES): CCn1cc(C2CC2)c2c(CN3CCC(F)(F)CC3(C)C)n(C)nc2c1=O
InChIKey: DMKFEILINJRPBJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 378.47, ALogP 3.64, HBA 5, HBD 0, PSA 43.06, QED 0.82
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: SLMBMWIBJWYEMS-HUCYYKTBSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 584.55, ALogP 4.42, HBA 4, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CC5CCC(C4)O5)n3)cs2)c1
InChIKey: VYQDMCDOCOASRT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 494.62, ALogP 3.5, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): Cn1ncc2ccc(Cc3cccc(OC4CCN(Cc5nc6sc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)c(F)c21
InChIKey: DJRDKVIJNXTOGU-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 590.68, ALogP 4.64, HBA 10, HBD 1, PSA 107.53, QED 0.26
Compound (SMILES): C[C@@H](C(=O)Nc1cc(Cl)cc(-c2cn[nH]c2)c1)N(C)C(=O)c1cccnc1C(=O)O
InChIKey: RJETUFXHPAOVMR-NSHDSACASA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 427.85, ALogP 2.92, HBA 5, HBD 3, PSA 128.28, QED 0.55
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(Cl)cc1
InChIKey: KAZYSMPIKFHSPX-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.06, ALogP 5.01, HBA 9, HBD 1, PSA 115.77, QED 0.24
Compound (SMILES): c1csc([C@@H]2CNCCO2)c1
InChIKey: PBAULEGLRQCXKD-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2CR expressed in HEK293 cells incubated for 2 hrs by FLIPR calcium assay
Measurement: EC50 = 3485 nM (pChEMBL 5.460000038146973)
Descriptors: MW 169.25, ALogP 1.41, HBA 3, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: KLOSDKQPJQWVHR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 653.2, ALogP 5.62, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): CCn1c(N[C@H](C)CC(=O)N2CCCC2)nc2c(Br)csc2c1=O
InChIKey: HMPWCSIZHKJZES-SNVBAGLBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 413.34, ALogP 3.05, HBA 6, HBD 1, PSA 67.23, QED 0.82
Compound (SMILES): COc1cccc2c(N3CCC(O)(CNS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: QVYCNHKRNVUFOZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 391.45, ALogP 0.24, HBA 7, HBD 3, PSA 141.57, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
InChIKey: ANBQDJXTPUCMMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 647.73, ALogP 3.12, HBA 8, HBD 3, PSA 155.04, QED 0.24
Compound (SMILES): COc1cn(Cc2cn(-c3cccnc3C(=O)O)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: UNHLGMDKTHTKRJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 6801 nM (pChEMBL 5.170000076293945)
Descriptors: MW 539.34, ALogP 3.13, HBA 11, HBD 1, PSA 142.84, QED 0.33
Compound (SMILES): Fc1ccc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)cc1
InChIKey: OPEZNCUXTGZKFA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 372.43, ALogP 5.79, HBA 5, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): CNCCN1CC[C@H](C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)C1
InChIKey: WMLCUWLXOJRZEV-KRWDZBQOSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.92, ALogP 3.54, HBA 6, HBD 2, PSA 83.29, QED 0.6
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](O)(c1ccc(C(F)(F)F)c(C#N)c1)C(F)(F)F
InChIKey: YDMYUWKMBGXIHX-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.33, ALogP 3.15, HBA 7, HBD 1, PSA 96.73, QED 0.61
Compound (SMILES): OC1CCN(C(=S)SSc2ccc(C(F)(F)F)cc2)CC1
InChIKey: CRMVRCNTYGUGPI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.46, ALogP 4.19, HBA 4, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): CCCc1nc(C)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: VLLXBCRQPDGAPA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 175.13 nM (pChEMBL 6.760000228881836)
Descriptors: MW 543.64, ALogP 7.23, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): CC(NC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O)C(=O)O
InChIKey: ZJRFUFMTWGNAKC-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal His6-tagged recombinant human AspH (315 to 758 residues) extracted from Escherichia coli BL21 (DE3) cells using hFX-CP/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 346.34, ALogP 0.75, HBA 6, HBD 3, PSA 117.86, QED 0.71
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QHMMZOKWGDLZLQ-DSITVLBTSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.59, ALogP 4.5, HBA 5, HBD 2, PSA 74.69, QED 0.5
Compound (SMILES): CCOC(=O)C(c1ccccc1)N(C)C1CCN(Cc2ccccc2)CC1
InChIKey: TXGHDQIWFKTGFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG in CHO-K1 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.51, ALogP 3.89, HBA 4, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes in presence of NADPH
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): CCCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: BDNKENNQGMHXCE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 387.43, ALogP 3.28, HBA 5, HBD 1, PSA 89.21, QED 0.78
Compound (SMILES): COc1cc(-c2cc(-c3cnc(C)s3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CXNVJLYPMMWIOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 448.47, ALogP 4.33, HBA 6, HBD 1, PSA 81.34, QED 0.64
Compound (SMILES): CC(C)(C)c1csc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)n1
InChIKey: XSGWEIRLPQMMRA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 110.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 577.71, ALogP 6.59, HBA 9, HBD 4, PSA 143.29, QED 0.08
Compound (SMILES): COC(=O)c1sccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RTCLKJXXVVYWKW-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 2.24, HBA 7, HBD 1, PSA 115.61, QED 0.51
Compound (SMILES): CC(F)(F)CN(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BATMJJVCKOVERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 88800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.45, ALogP 2.93, HBA 6, HBD 0, PSA 117.9, QED 0.32
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1cc(F)c(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: OLGQYGXWUOZQOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 573.64, ALogP 7.76, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCCCn1cc(CCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: QDPOOUABAGUDJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of CP55940 ligand by HitHunter assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 844.9, ALogP 9.25, HBA 7, HBD 3, PSA 126.7, QED 0.06
Compound (SMILES): O=c1[nH]ncc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@@H](F)C4)n3)c12
InChIKey: OKMLADOGWNBXBU-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human T cells assessed as increase in IL-2 secretion measured after 24 hrs by ELISA method
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 557.61, ALogP 4.95, HBA 8, HBD 2, PSA 100.44, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(C5CCNCC5)ccc43)cc2)on1
InChIKey: BEOLKQFOIDOFSZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.58, ALogP 4.96, HBA 6, HBD 2, PSA 84.98, QED 0.44
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1ccc(Cl)cc1
InChIKey: NJKXKAJUHGUSFW-ZZXKWVIFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.5, ALogP 5.17, HBA 3, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: BFXLAXBXCXOWNH-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 500.75, ALogP 5.61, HBA 5, HBD 2, PSA 118.41, QED 0.34
Compound (SMILES): Cl.O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1
InChIKey: UHAPPCMLEOFVDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 1283 nM (pChEMBL 5.889999866485596)
Descriptors: MW 538.53, ALogP 4.91, HBA 7, HBD 4, PSA 117.9, QED 0.28
Compound (SMILES): CC1(C)CCN(CCc2ccc(Nc3ccc(-c4ccc5[nH]ncc5c4)c4c3C(=O)NC4)cc2)CC1
InChIKey: LDIPDKDGAWJVNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 479.63, ALogP 5.88, HBA 4, HBD 3, PSA 73.05, QED 0.32
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1cccc(S(=O)(=O)N2CCOCC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: BOOYNFKPUPMUMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 625.67, ALogP 3.58, HBA 12, HBD 2, PSA 179.56, QED 0.28
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: DGRDPOMPMQRQQA-GOSISDBHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.59, ALogP 3.03, HBA 9, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): COC[C@H](NC(=O)c1cn(C(C)(C)C)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: YHRIJZGPWAHHCV-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 541.68, ALogP 3.15, HBA 10, HBD 2, PSA 123.5, QED 0.45
Compound (SMILES): CC(F)CNCCCN.Cl.Cl
InChIKey: MZEFCXUPBPGFBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 134.2, ALogP 0.28, HBA 2, HBD 2, PSA 38.05, QED 0.53
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N(C)C)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: NCPAOYGBHPFBDG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.37, ALogP 4.06, HBA 4, HBD 2, PSA 77.67, QED 0.72
Compound (SMILES): COc1cc(-c2cc(-c3cnn(CC4COC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: DGSPFRDDVGNAMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.48, ALogP 3.41, HBA 7, HBD 1, PSA 95.5, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3cc(Br)ccc3Br)c2cc1OC.Cl
InChIKey: XPUSFTUFVAQFBO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.11, ALogP 4.92, HBA 5, HBD 1, PSA 56.27, QED 0.63
Compound (SMILES): C[C@H]1CCCN1Cc1cc2cnc(NC(=O)c3ccc4nncn4c3)cc2[nH]1
InChIKey: MLZYQSOXVYKAFL-ZDUSSCGKSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.44, ALogP 2.84, HBA 6, HBD 2, PSA 91.21, QED 0.57
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4ccnc(Cc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: IUBWIZQFOGESEG-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 554.07, ALogP 4.66, HBA 9, HBD 1, PSA 102.6, QED 0.32
Compound (SMILES): CC(C)C[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2C(=N)NC[C@@H]2CCCNC(=N)N)C(=N)N1CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: ZXWZYQHEAQQMRQ-AWCRTANDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat cortical membrane DOR assessed as inhibition constant incubated for 2.5 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 696.97, ALogP 3.02, HBA 6, HBD 8, PSA 197.75, QED 0.07
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3cc(Cl)c(Cl)c(Cl)c3)nc2C1
InChIKey: CUEGMYFKNLYGIY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate assessed as dissociation constant of enzyme-substrate complex
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 370.67, ALogP 5.34, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccncc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: VWABYJXCLGLMDW-OPEKNORGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 6784 nM (pChEMBL 5.170000076293945)
Descriptors: MW 478.96, ALogP 3.58, HBA 6, HBD 2, PSA 114.51, QED 0.31
Compound (SMILES): Clc1ccc(CN2CCC3(CC2)CC(c2ccc4[nH]ccc4c2)CCO3)cc1
InChIKey: YFVCZFRMPMZYNA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 394.95, ALogP 5.75, HBA 2, HBD 1, PSA 28.26, QED 0.61