lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC/C1=C/c1ccccc1
InChIKey: KPNWEHZMMBQVLY-LEAAFYOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.56, ALogP 4.24, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): COc1cccc2c1CC[C@H](NC(=O)N(C)C)C2
InChIKey: JZJRNNWTYHSFGH-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)N(C)C)C2
InChIKey: YEUPQAFFNFOQJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C[C@@H](NC(=O)N(C)C)CC2
InChIKey: NTWUGWNPVACDLR-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1cccc2c1CCC(NS(=O)(=O)N(C)C)C2
InChIKey: LUSWQSMTZUPZOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CCC(NS(=O)(=O)N(C)C)C2
InChIKey: FGLFSCKOWSXYQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CC(NS(=O)(=O)N(C)C)CC2
InChIKey: VSKWWYNXPZTTMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CN(C)C(=O)N[C@H]1CCc2c(O)cccc2C1
InChIKey: JCGJTFBZTOZPAF-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)C(=O)NC1CCc2cc(O)ccc2C1
InChIKey: XNDCARDVIREOCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)C(=O)N[C@H]1CCc2ccc(O)cc2C1
InChIKey: VUTDSMCTIDTUEP-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)NC1CCc2c(O)cccc2C1
InChIKey: QSMQIDSXAKBFRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CCc2cc(O)ccc2C1
InChIKey: ZALMTBIBEGCEJF-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)NC1CCc2ccc(O)cc2C1
InChIKey: JLIPZZZIHAMHFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NIPARCYTBXBSLE-WVRXEKPCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H](2R,7R)-10 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins in presence of sodium-free HEPES buffer by liquid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1790.16
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WVXNDHVRQPRDRL-RQJUBWCJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H](2R,7R)-10 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins in presence of sodium-free HEPES buffer by liquid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1846.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LJIWUPHPKKONTE-ZCWJDUOTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H](2R,7R)-10 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins in presence of sodium-free HEPES buffer by liquid scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1676.01
Compound (SMILES): Cc1cc2nc(N)[nH]c2cc1C
InChIKey: YPFQISHSXCFZMU-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LasR co-transfected with LVAgfp reporter assessed as inhibition of GFP production measured after 12 to 24 hrs by fluorescence based analysis
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 161.21, ALogP 1.76, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: MREATSZIGJDNKB-HLIPFELVSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.36, ALogP 3.38, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1ccccc1-c1ccc(/C=C/C(=O)NO)cc1
InChIKey: PRMXPZIOPNPPCX-JDWGSQHISA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC5 (657 to 1123 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.47, ALogP 5.83, HBA 2, HBD 3, PSA 65.12, QED 0.23
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: OLIHKSYTBDCPSM-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 3.14, HBA 6, HBD 2, PSA 88.88, QED 0.83
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: GZTLLBIEEIZFFD-BSPHMWTBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.92, ALogP 4.1, HBA 6, HBD 2, PSA 88.88, QED 0.75
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)co4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: AGDRDTDMBKFWKW-BSPHMWTBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.85, ALogP 3.63, HBA 6, HBD 2, PSA 102.02, QED 0.78
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4ccc(C(=O)O)o4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: XQSJIUXLYLOZTG-SODDHMGDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.86, ALogP 4.24, HBA 5, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4csc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: BOUVPWYXHRMMHT-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.93, ALogP 4.7, HBA 5, HBD 2, PSA 75.99, QED 0.73
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4coc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: PGFAYOUFUJNOPE-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.86, ALogP 4.24, HBA 5, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2O)ccc1Cl
InChIKey: GZTLLBIEEIZFFD-GPYXMWEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.92, ALogP 4.1, HBA 6, HBD 2, PSA 88.88, QED 0.75
Compound (SMILES): CO[C@H]1C[C@@H]2O[C@@H](c3nc(C(=O)O)cs3)CC[C@@H]2[C@H]1COc1ccc(Cl)c(C)c1
InChIKey: HUQZFXSMBFRVFL-ACJWMLNOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.95, ALogP 4.75, HBA 6, HBD 1, PSA 77.88, QED 0.7
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2F)ccc1Cl
InChIKey: VXRQUUAMYQLEKO-OGSMBTDCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.91, ALogP 5.08, HBA 5, HBD 1, PSA 68.65, QED 0.72
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O
InChIKey: DPBKLIVPNYGQQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 domain 2 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 421.52, ALogP 3.08, HBA 5, HBD 3, PSA 119.57, QED 0.45
Compound (SMILES): O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccc(F)cc1
InChIKey: GMKHQRCPNMGCIX-ZWKOTPCHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane A2 receptor (unknown origin)
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 457.85, ALogP 1.39, HBA 8, HBD 2, PSA 125.6, QED 0.58
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
InChIKey: QNOJAPBYTXGBLX-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human CREBBP (R1081 to G1197 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.45, ALogP 3.75, HBA 4, HBD 2, PSA 88.26, QED 0.66
Compound (SMILES): CCOc1ccc(S(=O)(=O)CC)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIKey: XRQXPDFUZRIANE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of human GCN5L2 by AlphaScreen assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 451.55, ALogP 3.8, HBA 7, HBD 0, PSA 83.19, QED 0.45
Compound (SMILES): CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1
InChIKey: XVECNLUKQDKOST-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Alphascreen assay. Binding to FALZA (domain start/stop: S2791-H2911) by alphascreen assay
Measurement: IC50 = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 495.69, ALogP 5.34, HBA 7, HBD 2, PSA 88.91, QED 0.43
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: CZNFQLDDPKKPMX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 203.2, ALogP 1.18, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): COc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
InChIKey: XGBOARWPNSLLHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in human ZR-75-1 cells assessed as reduction in H3K4me3 demethylation incubated for 72 hrs by fluorometric immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 2.86, HBA 5, HBD 1, PSA 77.24, QED 0.8
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(OCC2CC2)cc1
InChIKey: MWJQMQXBUJYTHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in human ZR-75-1 cells assessed as reduction in H3K4me3 demethylation incubated for 72 hrs by fluorometric immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 3.64, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): Cn1cnc(-c2cc(-c3nnn[nH]3)ccn2)c1
InChIKey: JYEUQFOUZAUNTD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A in human ZR-75-1 cells assessed as reduction in H3K4me3 demethylation incubated for 72 hrs by fluorometric immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.23, ALogP 0.66, HBA 6, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2)c1
InChIKey: SMXDPQZYSIFABV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) preincubated with enzyme
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 329.74, ALogP 3.2, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in human ZR-75-1 cells assessed as reduction in H3K4me3 demethylation incubated for 72 hrs by fluorometric immunoassay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-n2ncc(CCO)c2OCc2ccc(F)cc2)c1
InChIKey: MAYCQAAYKTWJKJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) preincubated with enzyme
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.34, ALogP 2.22, HBA 6, HBD 2, PSA 97.47, QED 0.67
Compound (SMILES): O=C(O)c1ccncc1Nc1nn(C2CCCC2)c2ccc(F)cc12
InChIKey: LJHFNRZRNINLGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Enzymatic Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 340.36, ALogP 4.13, HBA 5, HBD 2, PSA 80.04, QED 0.75
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(-c2ccc([C@H]3C[C@@H]3N)cc2)c1
InChIKey: UNMUJLUQVFHXSH-MSOLQXFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Assay: Briefly, a fixed amount of LSD1 was incubated on ice for 15 minutes, in the absence and/or in the presence of various concentrations of inhibitor (e.g., from 0 to 75 μM, depending on the inhibitor strength). Tranylcypromine (Biomol International) was used as a control for inhibition. Within the experiment, each concentration of inhibitor was tested in triplicate. After leaving the enzyme interacting with the inhibitor, 12.5 μM of di-methylated H3-K4 peptide was added to each reaction and the experiment was left for 1 hour at 37° C. in the dark. The enzymatic reactions were set up in a 50 mM sodium phosphate, pH 7.4 buffer. At the end of the incubation, Amplex® Red reagent and horseradish peroxidase (HPR) solution were added to the reaction according to the recommendations provided by the supplier (Invitrogen), and left to incubate for 30 extra minutes at room temperature in the dark. A 1 μM H2O2 solution was used as a control of the kit efficiency. The conversion of the Amplex® Red reagent to resorufin due to the presence of H2O2 in the assay, was monitored by fluorescence (excitation at 540 nm, emission at 590 nm) using a microplate reader (Infinite 200, Tecan).
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.45, ALogP 3.32, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21
InChIKey: KNOUWGGQMADIBV-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of mouse RIP1 V159L mutant transfected in HEK293T cells assessed as reduction in S166 phosphorylation by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.4, ALogP 2.42, HBA 5, HBD 1, PSA 84.67, QED 0.75
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UXZPRKAHCBPPDA-LYJCWSOSSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V362I double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 628.94, ALogP 8.71, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(Cl)cccc3C2=O)c(Cl)c1
InChIKey: FVHRTMALRHTFIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulatory activity at human mGlu4 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.25, ALogP 5.31, HBA 3, HBD 1, PSA 62.55, QED 0.65
Compound (SMILES): CC1(C)CCC(Nc2ncnc3c2nn2ccccc32)CC1
InChIKey: FTXDDNJNCMXZRD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.39, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: KPFJYRMZTKXKJH-KPRFIHOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 400.52, ALogP 3.68, HBA 3, HBD 3, PSA 59.49, QED 0.62
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1c([nH]c2ccccc12)C3
InChIKey: MRHCIINEVDJAOZ-NODVFIEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 414.55, ALogP 4.07, HBA 3, HBD 3, PSA 59.49, QED 0.59
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: AJBWZNMIEOMJCC-NODVFIEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1cc2ccccc2nc1C3
InChIKey: ZPAYHZRIBLQGNL-DXISBFFWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 426.56, ALogP 4.14, HBA 4, HBD 2, PSA 56.59, QED 0.65
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C\c1ccccc1
InChIKey: IGVCBUFJKDIFNJ-ZKAOPGHISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 8.02 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.53, ALogP 3.85, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C/c1ccccc1
InChIKey: IGVCBUFJKDIFNJ-SLSARJKRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 3.85, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC/C1=C/c1ccccc1
InChIKey: KPNWEHZMMBQVLY-LEAAFYOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 429.56, ALogP 4.24, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): COc1cccc2c1CC[C@H](NC(=O)N(C)C)C2
InChIKey: JZJRNNWTYHSFGH-NSHDSACASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)N(C)C)C2
InChIKey: YEUPQAFFNFOQJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C[C@@H](NC(=O)N(C)C)CC2
InChIKey: NTWUGWNPVACDLR-LBPRGKRZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1cccc2c1CCC(NS(=O)(=O)N(C)C)C2
InChIKey: LUSWQSMTZUPZOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CCC(NS(=O)(=O)N(C)C)C2
InChIKey: FGLFSCKOWSXYQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CC(NS(=O)(=O)N(C)C)CC2
InChIKey: VSKWWYNXPZTTMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CN(C)C(=O)N[C@H]1CCc2c(O)cccc2C1
InChIKey: JCGJTFBZTOZPAF-JTQLQIEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)C(=O)NC1CCc2cc(O)ccc2C1
InChIKey: XNDCARDVIREOCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)C(=O)N[C@H]1CCc2ccc(O)cc2C1
InChIKey: VUTDSMCTIDTUEP-NSHDSACASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)NC1CCc2c(O)cccc2C1
InChIKey: QSMQIDSXAKBFRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CCc2cc(O)ccc2C1
InChIKey: ZALMTBIBEGCEJF-NSHDSACASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)NC1CCc2ccc(O)cc2C1
InChIKey: JLIPZZZIHAMHFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NIPARCYTBXBSLE-WVRXEKPCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [3H]propionyl-pNPY from human NPY Y5 receptor expressed in human HEC1b cells after 120 mins by liquid scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1790.16
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WVXNDHVRQPRDRL-RQJUBWCJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]18 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins by liquid scintillation counting
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1846.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LJIWUPHPKKONTE-ZCWJDUOTSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [3H]propionyl-pNPY from human NPY Y5 receptor expressed in human HEC1b cells after 120 mins by liquid scintillation counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1676.01
Compound (SMILES): Cc1cc2nc(N)[nH]c2cc1C
InChIKey: YPFQISHSXCFZMU-UHFFFAOYSA-N
Target: HTH-type quorum-sensing regulator RhlR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P54292
Assay: Inhibition of Pseudomonas aeruginosa PAO1 RhlR co-transfected with LVAgfp reporter assessed as inhibition of GFP production measured after 12 to 24 hrs by fluorescence based analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 161.21, ALogP 1.76, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: MREATSZIGJDNKB-HLIPFELVSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.36, ALogP 3.38, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1ccccc1-c1ccc(/C=C/C(=O)NO)cc1
InChIKey: PRMXPZIOPNPPCX-JDWGSQHISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells using RHK-K(Ac)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.47, ALogP 5.83, HBA 2, HBD 3, PSA 65.12, QED 0.23
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: OLIHKSYTBDCPSM-HSMRXVHUSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 3.14, HBA 6, HBD 2, PSA 88.88, QED 0.83
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: GZTLLBIEEIZFFD-BSPHMWTBSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 423.92, ALogP 4.1, HBA 6, HBD 2, PSA 88.88, QED 0.75
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)co4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: AGDRDTDMBKFWKW-BSPHMWTBSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.85, ALogP 3.63, HBA 6, HBD 2, PSA 102.02, QED 0.78
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4ccc(C(=O)O)o4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: XQSJIUXLYLOZTG-SODDHMGDSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 406.86, ALogP 4.24, HBA 5, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4csc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: BOUVPWYXHRMMHT-YRGVVPAESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.93, ALogP 4.7, HBA 5, HBD 2, PSA 75.99, QED 0.73
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4coc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: PGFAYOUFUJNOPE-YRGVVPAESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.86, ALogP 4.24, HBA 5, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2O)ccc1Cl
InChIKey: GZTLLBIEEIZFFD-GPYXMWEOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.92, ALogP 4.1, HBA 6, HBD 2, PSA 88.88, QED 0.75
Compound (SMILES): CO[C@H]1C[C@@H]2O[C@@H](c3nc(C(=O)O)cs3)CC[C@@H]2[C@H]1COc1ccc(Cl)c(C)c1
InChIKey: HUQZFXSMBFRVFL-ACJWMLNOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.95, ALogP 4.75, HBA 6, HBD 1, PSA 77.88, QED 0.7
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2F)ccc1Cl
InChIKey: VXRQUUAMYQLEKO-OGSMBTDCSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.91, ALogP 5.08, HBA 5, HBD 1, PSA 68.65, QED 0.72
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O
InChIKey: DPBKLIVPNYGQQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 domain 1 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.52, ALogP 3.08, HBA 5, HBD 3, PSA 119.57, QED 0.45
Compound (SMILES): O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccc(F)cc1
InChIKey: GMKHQRCPNMGCIX-ZWKOTPCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.85, ALogP 1.39, HBA 8, HBD 2, PSA 125.6, QED 0.58
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
InChIKey: QNOJAPBYTXGBLX-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of human BAZ2A (M1792 to L1905 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.45, ALogP 3.75, HBA 4, HBD 2, PSA 88.26, QED 0.66
Compound (SMILES): CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1
InChIKey: XVECNLUKQDKOST-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Affinity On-target Cellular interaction (NanoBRET assay (dose-dependent displacement from histone H3.3 in HEK293T cells)) EUB0000201c CECR2
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 495.69, ALogP 5.34, HBA 7, HBD 2, PSA 88.91, QED 0.43
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: CZNFQLDDPKKPMX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged KDM5B (2 to 751 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 203.2, ALogP 1.18, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): COc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
InChIKey: XGBOARWPNSLLHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 309.33, ALogP 2.86, HBA 5, HBD 1, PSA 77.24, QED 0.8
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(OCC2CC2)cc1
InChIKey: MWJQMQXBUJYTHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP 3.64, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): Cn1cnc(-c2cc(-c3nnn[nH]3)ccn2)c1
InChIKey: JYEUQFOUZAUNTD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in human ZR-75-1 cells assessed as reduction in H3K4me3 demethylation incubated for 72 hrs by fluorometric immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.23, ALogP 0.66, HBA 6, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2)c1
InChIKey: SMXDPQZYSIFABV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 329.74, ALogP 3.2, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-n2ncc(CCO)c2OCc2ccc(F)cc2)c1
InChIKey: MAYCQAAYKTWJKJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 357.34, ALogP 2.22, HBA 6, HBD 2, PSA 97.47, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21
InChIKey: KNOUWGGQMADIBV-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.fmk induced necroptosis after 24 hrs by Cell titer-Glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.4, ALogP 2.42, HBA 5, HBD 1, PSA 84.67, QED 0.75
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(Cl)cccc3C2=O)c(Cl)c1
InChIKey: FVHRTMALRHTFIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 401.25, ALogP 5.31, HBA 3, HBD 1, PSA 62.55, QED 0.65
Compound (SMILES): CC1(C)CCC(Nc2ncnc3c2nn2ccccc32)CC1
InChIKey: FTXDDNJNCMXZRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.39, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WVXNDHVRQPRDRL-RQJUBWCJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [3H]propionyl-pNPY from human NPY Y5 receptor expressed in human HEC1b cells after 120 mins by liquid scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1846.22
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: MREATSZIGJDNKB-HLIPFELVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.36, ALogP 3.38, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1ccccc1-c1ccc(/C=C/C(=O)NO)cc1
InChIKey: PRMXPZIOPNPPCX-JDWGSQHISA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal GST-tagged HDAC7 (518 to 991 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.47, ALogP 5.83, HBA 2, HBD 3, PSA 65.12, QED 0.23