lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: HROGANPCJBTDFB-IRFCIJBXSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 570.68, ALogP 3.08, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnc(C)n2C)CC1
InChIKey: CPZWMNKBALQWMS-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 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.47, ALogP 1.65, HBA 7, HBD 0, PSA 85.39, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)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(C)C)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
InChIKey: ZXKPJTGTGBUORA-HOSRMERESA-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 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 5100.78
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CC(=O)O)C2)c(OC(F)F)n1
InChIKey: IBXSEJKRMCEICT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 461.47, ALogP 3.31, HBA 5, HBD 2, PSA 108.83, QED 0.58
Compound (SMILES): CCN(CC)c1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: CWLMFBKWOCHLEQ-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 295.39, ALogP 2.87, HBA 5, HBD 0, PSA 46.32, QED 0.73
Compound (SMILES): OCCN1CCC(c2ccc(Nc3nccc(-c4ccc5nc(N6C[C@@H]7C[C@H]6CO7)ncc5c4)n3)cn2)CC1
InChIKey: YZVSEVMXAIJHKO-ZEQRLZLVSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 524.63, ALogP 3.37, HBA 10, HBD 2, PSA 112.42, QED 0.37
Compound (SMILES): Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)cc4)ccc3ncc21
InChIKey: HNGQMAWSKLQFDG-UHFFFAOYSA-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 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.64, ALogP 5.16, HBA 7, HBD 0, PSA 61.52, QED 0.33
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)N(C(C)C)C(C)C
InChIKey: QZQIWWJXMJNKBO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 291.44, ALogP 4.14, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4ccncc4)on3)cc2)c1
InChIKey: BOWRGVJQHZFVNK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): NC(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: KQEOIRNGVQPPCE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 302.28, ALogP 2.92, HBA 2, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NC(=O)N1CCOCC1
InChIKey: HAIMLAPJMGWVGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated 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 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 509.58, ALogP 4.69, HBA 6, HBD 2, PSA 93.03, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)cc1
InChIKey: VMBRIESIHKRFRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 418.48, ALogP 2.66, HBA 6, HBD 2, PSA 115.04, QED 0.59
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: SLRCWYQROAXBEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 379.82, ALogP 2.98, HBA 5, HBD 1, PSA 99.6, QED 0.7
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C)cc3F)cccc2cc1OC
InChIKey: QGSTUTFNTLWSLX-UHFFFAOYSA-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 622.48, ALogP 9.04, HBA 6, HBD 2, PSA 102.69, QED 0.17
Compound (SMILES): Fc1cnccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: PLIDOJLGHGPVBG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.37, ALogP 4.55, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): O=C(Nc1cccc(-n2cccn2)c1)C1=NN(c2ccc(Cl)cc2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(O)c1
InChIKey: KZVNWGAQQJSTDL-IUDBTDONSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 609.47, ALogP 6.33, HBA 7, HBD 3, PSA 111.85, QED 0.22
Compound (SMILES): CN(C)c1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: QDLONGHMIAFYJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 374.42, ALogP 2.09, HBA 6, HBD 1, PSA 102.84, QED 0.69
Compound (SMILES): C[C@@H](O)CN1CCC(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GXRGIPXWUAHXNG-RLDYEDSHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 421.55, ALogP 4.29, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(NO)c1cccc(CN2CCc3[nH]c4ccccc4c3C2)c1
InChIKey: HOYUZPGFSIJVDU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.85, HBA 3, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: UQXSHJNDDVKTOJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 411.38, ALogP 5.91, HBA 5, HBD 1, PSA 60.18, QED 0.43
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F
InChIKey: PONOMMJXJQRWSX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 3062 nM (pChEMBL 5.510000228881836)
Descriptors: MW 545.66, ALogP 6.87, HBA 7, HBD 2, PSA 112.25, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: JSUHLLZAUIFKRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 545.68, ALogP 3.52, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: KGWDKPJFUQIBSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.37, ALogP 1.46, HBA 6, HBD 2, PSA 128.7, QED 0.65
Compound (SMILES): CNc1nccc(Sc2ncc(N3CCC4(CC3)Cc3ncccc3[C@H]4N)nc2N)c1Cl
InChIKey: VHDDCHNQIZYXGX-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) by SPR analysis
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.02, ALogP 3.54, HBA 9, HBD 3, PSA 118.87, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: RIRTYAAQUXGTMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 576.1, ALogP 5.2, HBA 9, HBD 2, PSA 96.78, QED 0.24
Compound (SMILES): COc1ccc2c(c1)C(=O)N(Cc1cnc(NC(=N)N)s1)C2C(=O)NCc1ccc(F)cc1
InChIKey: YEOBATLEUGAITQ-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 468.51, ALogP 2.61, HBA 6, HBD 4, PSA 133.43, QED 0.31
Compound (SMILES): CCC(=O)NCC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: OUDRBZCWNITYKJ-UHFFFAOYSA-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 440.59, ALogP 4.9, HBA 4, HBD 2, PSA 62.81, QED 0.4
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(NCC3CCCN3C)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: VLALYXWPIBJVAQ-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 586.83, ALogP 5.82, HBA 8, HBD 2, PSA 65.13, QED 0.26
Compound (SMILES): CCCc1oc2cc(-c3ccc(N4CCN(C)CC4)cc3)cnc2c1-c1cnn(C)c1
InChIKey: GGOWADGLISULSD-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 415.54, ALogP 4.6, HBA 6, HBD 0, PSA 50.33, QED 0.48
Compound (SMILES): CN1CCN(C(C(=O)NCCc2ccc(F)cc2)c2cccnc2)CC1
InChIKey: YGDPGKMYHVOLPF-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Positive allosteric modulation of EAAT1 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 356.45, ALogP 1.87, HBA 4, HBD 1, PSA 48.47, QED 0.86
Compound (SMILES): COc1ccc(-c2noc(C)c2-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OYHAYRNTWGZSRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.41, ALogP 6.12, HBA 4, HBD 0, PSA 44.49, QED 0.43
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: AEQQVUFKOWXXIA-DEOSSOPVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 444.62, ALogP 4.77, HBA 4, HBD 3, PSA 80.04, QED 0.37
Compound (SMILES): COc1ccc(/C=N/C2=NN=C(N)C2c2ccc(Cl)nn2)cc1
InChIKey: SWUVZSFIBSMELP-QGMBQPNBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 56730 nM (pChEMBL 4.25)
Descriptors: MW 328.76, ALogP 2.03, HBA 7, HBD 1, PSA 98.11, QED 0.87
Compound (SMILES): c1cncc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIKey: YOARPDOTYUXHTA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.43, ALogP 3.97, HBA 5, HBD 1, PSA 54.19, QED 0.6
Compound (SMILES): CP(C)(=O)c1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
InChIKey: IWOKBLADBNVQIK-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 530.04, ALogP 3.93, HBA 9, HBD 3, PSA 137.04, QED 0.43
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: GDZVTFLLGJNTRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): COc1cc2c(NC3CCN(C4CC4)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: PUCHZOBUKOKFRK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.6, ALogP 4.02, HBA 7, HBD 1, PSA 73.65, QED 0.58
Compound (SMILES): Cl.O=C(Cc1ccsc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: XDCWMSNHBJTEPR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 404.58, ALogP 5.03, HBA 3, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)C1c2ccccc2C(=O)N1Cc1cnc(NC(=N)N)s1
InChIKey: SRHSDSHCPBAPPL-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.52, ALogP 2.94, HBA 5, HBD 3, PSA 115.41, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]2)c1
InChIKey: YPRAHPJBKOCRRP-XBXARRHUSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.39, ALogP 1.37, HBA 5, HBD 2, PSA 101.15, QED 0.83
Compound (SMILES): CN(C)c1c2c(c3nc4ccccc4c4c3c1N=C4N1C(=O)c3c4c(nc5ccccc35)C3=C(C(=O)CCN3)C(=[N+](C)C)C41)NCCC2=O
InChIKey: TXCYNOPQKCEXKX-UHFFFAOYSA-O
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin) by biochemical assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 647.72, ALogP 4.59, HBA 9, HBD 2, PSA 122.9, QED 0.2
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@]4(O)[C@H](C2)N(C)CC[C@@]314
InChIKey: YYCRAERBSFHMPL-LIRZEXBASA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity at TLR4 in mouse BV-2 cells assessed as inhibition of LPS-induced TNF-alpha production by ELISA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 313.35, ALogP 0.82, HBA 5, HBD 1, PSA 59, QED 0.83
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)ccc2nn1C
InChIKey: LIGLTZIBSCDRNX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 445.55, ALogP 4.9, HBA 7, HBD 2, PSA 80.55, QED 0.45
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
InChIKey: YGXSZSKCCFUFCG-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 497.03, ALogP 2.78, HBA 9, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): Cc1cc2ncnn2nc1C1CCN(S(=O)(=O)c2cnn(C)c2Cl)CC1
InChIKey: YKRPBFQIPHGRFC-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 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 395.88, ALogP 1.39, HBA 8, HBD 0, PSA 98.28, QED 0.66
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)N1Cc2ccccc2C1
InChIKey: QOTSTOXUEPONQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.41, ALogP 4.04, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): NCC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: ARAWUKFPWQNTFG-IMVGXKCNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.95, ALogP 4.09, HBA 6, HBD 1, PSA 78.85, QED 0.68
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccc(F)cc2F)c(OCC(=O)NC2CC2)cc1=O
InChIKey: FUDBCMSBGZWJJN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated 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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 484.5, ALogP 4.01, HBA 6, HBD 2, PSA 89.79, QED 0.5
Compound (SMILES): Cc1nc2sc3c(N4CCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: ZJCYIAVSDWOZNQ-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 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 304.81, ALogP 3.72, HBA 5, HBD 0, PSA 41.91, QED 0.69
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: BTJHNHKMMJBRLF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin) by FRET assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.44, ALogP 3.92, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CP(C)(=O)c1cccc2c1CC1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)[C@@H]2N
InChIKey: JLWFMQUTLKHSNF-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.04, ALogP 3.93, HBA 9, HBD 3, PSA 137.04, QED 0.43
Compound (SMILES): Clc1ccc2c(c1)CC(NC1COC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: FEILYUZRMOWBBX-KTXPCHDKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 465.99, ALogP 3.88, HBA 7, HBD 1, PSA 74.09, QED 0.62
Compound (SMILES): CCCCCC(=O)N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N[C@H](C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N2C1
InChIKey: HDBFFTYMERRCIX-PWDPXLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1204.44
Compound (SMILES): COc1cc(N(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)[C@H]2C[C@H](c3ccn(C)n3)C2)c2ccnn2c1
InChIKey: ZYZIEYQSISIMCY-KESTWPANSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 641.61, ALogP 4.77, HBA 11, HBD 1, PSA 124.47, QED 0.25
Compound (SMILES): Cc1cc(-c2nc(Nc3cnn(C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)ncc2F)ccc1CNC(=O)c1cn(C(C)(C)C)nn1
InChIKey: YJSLNCQHRATHFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to BTK (unknown origin) assessed as inhibition constant measured after 60 mins incubation by microtiter-plate reader
Measurement: Ki = 151.93 nM (pChEMBL 6.820000171661377)
Descriptors: MW 886.01, ALogP 4.76, HBA 15, HBD 3, PSA 205.47, QED 0.15
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(Cl)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3nccn4nccc34)C2)n1
InChIKey: UOOGWERBQFOXKZ-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 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 629.03, ALogP 4.67, HBA 11, HBD 1, PSA 128.13, QED 0.27
Compound (SMILES): COC(=O)/C=C/c1ccc(CN(C(=O)OC(C)(C)C)C2CC2c2ccc(F)cc2)cc1
InChIKey: CBHJAQSSOXSUFD-NTEUORMPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in Baculovirus infected Sf9 cells using AMC-K(Ac)GL as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.5, ALogP 5.31, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: NQWIHILFCJBZCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 40.02 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.55, ALogP 6.1, HBA 4, HBD 3, PSA 79.04, QED 0.28
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: CRWVJSVREKYGOE-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 360.43, ALogP 3.56, HBA 4, HBD 0, PSA 51.54, QED 0.56
Compound (SMILES): CC(Nc1ncnc2[nH]c(-c3ccccc3)cc12)C1CCOCC1
InChIKey: PFWONNPADCUPCL-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 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 322.41, ALogP 3.85, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): Cc1nc2sc3c(N4CCCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: MDOMPPZSQONJQD-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 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 318.83, ALogP 4.11, HBA 5, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3C)CC2)s1
InChIKey: SACPQRJYKMMRAR-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 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 377.5, ALogP 2.37, HBA 7, HBD 0, PSA 80.46, QED 0.7
Compound (SMILES): CC(c1ccccc1)c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: HINYALNEOQZWPQ-UXBLZVDNSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.41, ALogP 1.85, HBA 4, HBD 2, PSA 91.92, QED 0.84
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(Cl)c(Cl)cc34)nn2)nc(N)n1
InChIKey: GZFKHHADHQMTGE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 209.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 475.34, ALogP 5, HBA 7, HBD 2, PSA 122.09, QED 0.38
Compound (SMILES): CCCN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1
InChIKey: VLRKJLHBCPYEDK-UHFFFAOYSA-N
Target: Atypical chemokine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00590
Assay: Agonist activity at human ACKR2 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.57, ALogP 5.45, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: FYWNSODYJWGXTK-UHFFFAOYSA-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 = 497.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.53, ALogP 5.66, HBA 6, HBD 2, PSA 102.44, QED 0.27
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CN2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1
InChIKey: SPGWKNITNYHIGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to BTK (unknown origin) assessed as inhibition constant measured after 60 mins incubation by microtiter-plate reader
Measurement: Ki = 50.28 nM (pChEMBL 7.300000190734863)
Descriptors: MW 837.94, ALogP 3.19, HBA 14, HBD 2, PSA 192.43, QED 0.2
Compound (SMILES): Cc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(c1)cc(C(=O)O)n2C
InChIKey: LLPLQIDXJPIHFF-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.205 nM (pChEMBL 9.6899995803833)
Descriptors: MW 726.7, ALogP 9.31, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4ccc(OC)c(OC)c4)cc3F)ncnc2cc1OC
InChIKey: OUDSEYHLKYANGG-UHFFFAOYSA-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 563.59, ALogP 5.3, HBA 8, HBD 3, PSA 132.93, QED 0.22
Compound (SMILES): O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: PHQOLWOIWRSJNI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 20.46 nM (pChEMBL 7.690000057220459)
Descriptors: MW 505.62, ALogP 6.64, HBA 5, HBD 3, PSA 91.93, QED 0.21
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)c(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIKey: PMBNARITVGVQPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K+HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 456.9, ALogP 4.07, HBA 6, HBD 2, PSA 93.09, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccccc2)cnc1N
InChIKey: NMFOHKBBJRAXGJ-SUMWQHHRSA-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 at holding potential of -80 mV by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.44, ALogP 2.91, HBA 4, HBD 2, PSA 88.32, QED 0.81
Compound (SMILES): COc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnn(C)c2Cl)CC1
InChIKey: YTKRRQHSQKYJAM-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 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 410.89, ALogP 1.69, HBA 8, HBD 0, PSA 94.62, QED 0.65
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIKey: PENPGKFHSVULEC-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 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.43, ALogP 2.88, HBA 5, HBD 0, PSA 67.57, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Oc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: JSWMDCKRCYJPSU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 386.45, ALogP 5.17, HBA 3, HBD 2, PSA 63.35, QED 0.48
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2ccc3c(c2)CCCO3)CC1
InChIKey: GJNPGRIDUNVMRQ-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 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 412.52, ALogP 2.93, HBA 6, HBD 0, PSA 76.8, QED 0.66
Compound (SMILES): Cc1cc(/C(C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=N\O)ccn1
InChIKey: MJSLGTDKVDKHMT-DCLFWYDYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in HEK293T cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): CC(C)NC1Cc2cc(C#N)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: RIGKAFAGGZDIEJ-CTTUZFCVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.57, ALogP 4.1, HBA 7, HBD 1, PSA 88.65, QED 0.64
Compound (SMILES): O=C(Oc1cc(OC(=O)N2CCCCC2)cc(C(O)CN2CCCCC2)c1)N1CCCCC1
InChIKey: BWDDGVMFEKGIRS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BChE (unknown origin) assessed as inhibition constant
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.59, ALogP 4.18, HBA 6, HBD 1, PSA 82.55, QED 0.71
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(C)cc(C)n3)CC2)s1
InChIKey: PUJQCLATZBPGFR-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 = 96.86 nM (pChEMBL 7.010000228881836)
Descriptors: MW 368.51, ALogP 3.38, HBA 5, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)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(C)C)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
InChIKey: NZCRDUWAIQXBHE-LZHYKXBFSA-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 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 4186.72
Compound (SMILES): N#Cc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: YDCLPHIJMRWSCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 352.4, ALogP 4.89, HBA 5, HBD 1, PSA 74.74, QED 0.55
Compound (SMILES): NC(=O)CNC(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: NXDAWRSNPYCGDV-FQUZAXHOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 9202 nM (pChEMBL 5.039999961853027)
Descriptors: MW 666.74, ALogP -2.63, HBA 9, HBD 9, PSA 263.94, QED 0.14
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5cnn(C(F)F)c5)c4c3C2)C1
InChIKey: IXTKCSAOBPWHAH-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): COc1ccc(C(C)ON(CCC(c2ccc(Cl)c(Cl)c2)P(=O)(O)O)C(C)=O)cc1.N.N
InChIKey: JRXYUICLMYGFBI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate in presence of NADPH by UV-visible spectrophotometry
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 476.29, ALogP 5.15, HBA 4, HBD 2, PSA 96.3, QED 0.38
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-XYJFISCASA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): Cc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N4CCOC[C@@H]4C)ccc3N3CCCC3)[nH]c2c1
InChIKey: AHVQTRMXTXRCRC-FQEVSTJZSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase subunit STT3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCJ2
Assay: Binding affinity to STT3B in human HepG2 cells assessed as apparent dissociation constant incubated for 1 hr by competition binding assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.66, ALogP 3.61, HBA 5, HBD 1, PSA 85.95, QED 0.55
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: ZAAOOIRCKFYPFT-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 352.44, ALogP 2.98, HBA 5, HBD 2, PSA 74.27, QED 0.74
Compound (SMILES): CC(=O)N(CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O)OC(C)c1ccc(F)cc1.N.N
InChIKey: RMINSUZTPDMYIW-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate in presence of NADPH by UV-visible spectrophotometry
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 464.26, ALogP 5.28, HBA 3, HBD 2, PSA 87.07, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CNS(C)(=O)=O)C2)c(OC(F)F)n1
InChIKey: JWPGBTSVEOJNEX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.56, ALogP 2.38, HBA 6, HBD 2, PSA 117.7, QED 0.54
Compound (SMILES): NC1=NN=C(/N=C/c2cccc(Br)c2)C1c1ccc(Cl)nn1
InChIKey: SYUJPVIDABKJNR-CNHKJKLMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 377.63, ALogP 2.78, HBA 6, HBD 1, PSA 88.88, QED 0.82
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(NS(C)(=O)=O)c3)c2o1
InChIKey: ZVMQEAYMQRXCPP-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 508.62, ALogP 1.64, HBA 8, HBD 1, PSA 121.93, QED 0.54
Compound (SMILES): N#Cc1c(-c2cccc(Cl)c2Cl)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: BIQJCRVAKMGXKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 475.34, ALogP 6.94, HBA 4, HBD 3, PSA 98.04, QED 0.3