lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: LCSUYPLAJDFOPV-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 250.73, ALogP 1.7, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: KDQDLBUUQXAIEY-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.76, ALogP 2.09, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CCc1ccc(Cl)c2c1[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: TVRYULRVVKKIMV-GNAZCLTHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 250.73, ALogP 1.7, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2ccc(Cl)c(Cl)c21
InChIKey: GYAMIAFDFGPBLN-HNJRQZNRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 257.12, ALogP 1.79, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cc1ccc2c(c1Cl)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: ATRDWUIBOZSQLL-RJUBDTSPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2C receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 236.7, ALogP 1.45, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(C)C2=O.Cl
InChIKey: SPUFPAWPFKPQSW-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.76, ALogP 2.04, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: PORJTZAEJQLNJS-DHXVBOOMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 216.28, ALogP 1.1, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): CCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: OYVMLFPEBRBZAD-LYCTWNKOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 230.31, ALogP 1.36, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): N#Cc1ccc(N2CCC(O)(Cc3ccccc3)C2)cc1Cl
InChIKey: NOTNXUMZXQAPPB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 312.8, ALogP 3.4, HBA 3, HBD 1, PSA 47.26, QED 0.94
Compound (SMILES): N#Cc1ccc(N2CCC(O)C2)cc1Cl
InChIKey: MZHRLYSIRDXSOJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 222.68, ALogP 1.78, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): N#Cc1ccc(N2CCC(O)(c3ccccc3)C2)cc1Cl
InChIKey: IBMUCEBOZFGDGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 298.77, ALogP 3.31, HBA 3, HBD 1, PSA 47.26, QED 0.93
Compound (SMILES): N#Cc1ccc(N2CCC(O)(c3ccc(F)cc3)C2)cc1Cl
InChIKey: APGSUVBRVVNRPJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 316.76, ALogP 3.45, HBA 3, HBD 1, PSA 47.26, QED 0.92
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(F)cc1
InChIKey: OVDZZJAUKDINIY-SGTLLEGYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 330.79, ALogP 3.84, HBA 3, HBD 1, PSA 47.26, QED 0.91
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(N)=O)cc1
InChIKey: CONUXBCBVUEWCE-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.83, ALogP 2.8, HBA 4, HBD 2, PSA 90.35, QED 0.89
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cc1
InChIKey: KORIGYKUUPAWED-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 369.85, ALogP 3.06, HBA 4, HBD 2, PSA 76.36, QED 0.87
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)nc1
InChIKey: UAOZWGPKKJVBSQ-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cn1
InChIKey: ZZRUBPUOTYXWMT-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(=O)N(C)C)nc1
InChIKey: GKWGLSVLWXPCQU-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.87, ALogP 2.79, HBA 5, HBD 1, PSA 80.46, QED 0.88
Compound (SMILES): CNC(=O)c1ccc([C@@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@@H]2C)cn1
InChIKey: ZZRUBPUOTYXWMT-CWTRNNRKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1392.8
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: FGQTUBBIXYISNM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS4 expressed in HEk293 cells using FAM-AEwLQGRPISIAK-TAMRA as substrate measured for 15 mins by fluorometric analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)NO
InChIKey: ZVJILQAAQQNBOP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 336.37, ALogP 1.05, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: UGRPRGWEEBXORM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS4 expressed in HEk293 cells using FAM-AEwLQGRPISIAK-TAMRA as substrate measured for 15 mins by fluorometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 336.37, ALogP 1.65, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)nc1)NO
InChIKey: BTMSEVQRJBBBAY-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS4 expressed in HEk293 cells using FAM-AEwLQGRPISIAK-TAMRA as substrate measured for 15 mins by fluorometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 323.33, ALogP 0.66, HBA 6, HBD 3, PSA 117.62, QED 0.53
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)NO
InChIKey: CHTZMALPRVCUIK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 388.8, ALogP 1.84, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: ITNPUMWFZSSQHR-OURKOHGDSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human constitutive 20s proteasome beta-2 subunit using Boc-LRR-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1089.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: GGDCRYXHMVNDSR-MBXWNNNFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1202.5
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VZMANQFEVRSMIN-WHDKMUDOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1749.09
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: SHLORHMSEWCWNG-XXWMGPBWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1862.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VORINBOSCFXILU-XTUFHSFUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1975.41
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VTCPKUWVGRDXTB-BFFKYOPISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 2088.57
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: LEFDHTPNDGQXKD-KUNNGYQLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Mixed type inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 749.87, ALogP 4.24, HBA 8, HBD 6, PSA 184.19, QED 0.1
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: PNAOQGBEWNBVLZ-NTFIELQZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 649.75, ALogP 2.67, HBA 7, HBD 6, PSA 171.88, QED 0.12
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(CO)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: RAZOFRCGTLUGNK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.42, ALogP 2.9, HBA 4, HBD 4, PSA 93.7, QED 0.5
Compound (SMILES): COC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: ZREKTMNXUFQZAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 325.45, ALogP 4.33, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCOC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: CLJSEPHWOLCFPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 339.48, ALogP 4.72, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COCCOC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: SXVNZFOIDCRHRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.51, ALogP 4.34, HBA 3, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: XFUZEHDTQWLVQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 310.44, ALogP 3.69, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: PUOVTWNUSGOYMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.79, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1Cc2ccccc2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: GSTJEWFIXZLJGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.75, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC1(C)CN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: ZLQWPOMATSXNAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.45, ALogP 4.53, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1cccc2c1CCN2C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: OURFGJMYPYSEAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(N1CCc2cc(F)ccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: UPGRPJQVXCCOIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.39, ALogP 3.93, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCc2ccc(C(F)(F)F)cc21)C12CC3CC(CC(C3)C1)C2
InChIKey: UZCKQJYJNVYGCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 349.4, ALogP 4.81, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Cc1cccc2c1N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2
InChIKey: POGKSHDEBWTDPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1Cc2ccccc2C1
InChIKey: VFPXTPUNANYVKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 296.41, ALogP 3.68, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC1C3)C2
InChIKey: IHHKHUAUHBZSOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.4, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(C1C2CC3CC(C2)CC1C3)N1CCc2ccccc21
InChIKey: RTHRVYFSGYJUOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 281.4, ALogP 3.65, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: ZYYJHMAXCTYOMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor by cAMP read-out assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 297.4, ALogP 2.91, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIKey: YOZBGTLTNGAVFU-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.35, ALogP 2.86, HBA 5, HBD 3, PSA 108.75, QED 0.65
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: VCLPNFMJSSBBKX-WFYKWJGLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 291.35, ALogP 2.46, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)[C@H](Cc2ccccn2)C1
InChIKey: XNBNPTNODRUPCB-YVGNARHYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 2.23, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)[C@@H](Cc2ccccn2)C1
InChIKey: XNBNPTNODRUPCB-IPJDOKCGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 2.23, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)N2
InChIKey: DTQWCHXPSGNTKM-BWAGFHJFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.51, ALogP 4.8, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): CN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1
InChIKey: DIKKTLPJDURHSW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat brain after 60 mins by scintillation counting analysis
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.64, ALogP 3.93, HBA 4, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1
InChIKey: XREFXUCWSYMIOG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human recombinant P2X7 receptor expressed in human 1321N1 cell membranes after 1 hr by fluorescence assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 488.66, ALogP 4.33, HBA 6, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)[O-])OC)C(C)C)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.[Na+]
InChIKey: KPKJQINJXGFAPS-NBGICTFWSA-M
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of Plasmin (unknown origin) using H-D-CHA -Ala-Arg-AMC.2AcOH substrate incubated for 15 mins prior to substrate addition measured for 2 hrs
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 1000.14
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2ccccc2c1O
InChIKey: GTIRCXWYMTWWRW-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 399.29, ALogP 5.84, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(Cl)c1O
InChIKey: MIFXBNFNNPOWOG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1O
InChIKey: OWGDIPHHKWBGJY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IORJPTSIJDJGHA-WTOXNGCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JENXBMNLMNZGDU-PQBYYLDZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GBZWEJDRTZPHRK-XELDOGJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2)cc1O
InChIKey: LQVOQKJUHJKVFE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 ul portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 ul of diluted compound was then added via automated plate to plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 ul of human DAAO enzyme and then 5 ul D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 ul Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C., and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 216.24, ALogP 1.26, HBA 3, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): CC(c1ccccc1)c1cc(O)c(=O)[nH]n1
InChIKey: XKZZYQUOKITTMO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 ul portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 ul of diluted compound was then added via automated plate to plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 ul of human DAAO enzyme and then 5 ul D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 ul Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C., and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 216.24, ALogP 1.63, HBA 3, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=c1cc(CCC2CCCCC2)[nH]nc1O
InChIKey: XOTMJYKZULIBIT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 ul portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 ul of diluted compound was then added via automated plate to plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 ul of human DAAO enzyme and then 5 ul D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 ul Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C., and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 222.29, ALogP 1.99, HBA 3, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): O=c1[nH]nc(CCc2ccc(Cl)cc2)cc1O
InChIKey: JZILLMBFJMBFQR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 ul portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 ul of diluted compound was then added via automated plate to plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 ul of human DAAO enzyme and then 5 ul D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 ul Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C., and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 250.69, ALogP 1.91, HBA 3, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): O=c1[nH]nc(C2CCCCC2)cc1O
InChIKey: VVTXBSWKKUAAHP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Enzyme Assay: The functional activity of compounds inhibiting the DAAO enzyme was determined by utilizing the co-product of the catalysis of D-Serine, H2O2, which can be quantitatively measured using the Amplex (trade mark) Red (Invitrogen) detection. Amplex Red reagent is a colorless substrate that reacts with hydrogen peroxide (H2O2) with a 1:1 stoichiometry to produce highly fluorescent resorufin (excitation/emission maxima=570/585 nm). The changes in fluorescence were monitored by a fluorescence plate reader, Envision (Perkin Elmer) and increases in DAAO activity were readily detected upon addition of D-Serine and suppression of this response observed with the application of test compounds.Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 μl portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 μl of diluted compound was then added via automated plate-to-plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 μl of human DAAO enzyme, and then 5 μl D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 μl Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C. and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 194.23, ALogP 1.52, HBA 3, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2F)cc1O
InChIKey: MRTSKJFBZYCZPQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 ul portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 ul of diluted compound was then added via automated plate to plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 ul of human DAAO enzyme and then 5 ul D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 ul Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C., and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2C(F)(F)F)cc1O
InChIKey: KRZDWEDLOFEVQC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 ul portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 ul of diluted compound was then added via automated plate to plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 ul of human DAAO enzyme and then 5 ul D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 ul Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C., and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): O=c1[nH]nc(CCc2cccc(F)c2)cc1O
InChIKey: SGRRWLUYJCYTST-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 ul portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 ul of diluted compound was then added via automated plate to plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 ul of human DAAO enzyme and then 5 ul D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 ul Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C., and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2cccc(C(F)(F)F)c2)cc1O
InChIKey: ZYHBNBNPWBZULJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 ul portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 ul of diluted compound was then added via automated plate to plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 ul of human DAAO enzyme and then 5 ul D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 ul Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C., and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): O=c1[nH]nc(CCc2ccc(F)cc2)cc1O
InChIKey: VXMITFXRZIEUCJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 ul portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 ul of diluted compound was then added via automated plate to plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 ul of human DAAO enzyme and then 5 ul D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 ul Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C., and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2ccc(C(F)(F)F)cc2)cc1O
InChIKey: QBQMUMMSYHUDFM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 ul portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 ul of diluted compound was then added via automated plate to plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 ul of human DAAO enzyme and then 5 ul D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 ul Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C., and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): O=c1[nH]nc(CCc2cc(F)cc(F)c2)cc1O
InChIKey: BLEWCUQOJLGDAH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 ul portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 ul of diluted compound was then added via automated plate to plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 ul of human DAAO enzyme and then 5 ul D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 ul Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C., and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 252.22, ALogP 1.54, HBA 3, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): O=c1[nH]nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIKey: JRZSGUBDBHTWCQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro DAAO Enzyme Assay: Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable levels of activity. The Km of D-Serine was measured for each enzyme batch to maintain consistency; this Km was used in subsequent assays.On the day of the assay compounds were serially diluted in DMSO before being diluted 1:20 with assay buffer (20 mM Tris ph 7.4). A 5 ul portion of assay buffer was added to the wells of a 384 clear base black-walled plate (Corning), 5 ul of diluted compound was then added via automated plate to plate transfer using the Bravo liquid handler (Agilent technologies) followed by 5 ul of human DAAO enzyme and then 5 ul D-Serine 50 mM was added to all but the negative control wells (final concentration of 10 mM). Finally 5 ul Amplex red reagent (Invitrogen) was added to all wells as per manufacturer's protocol. The plate was incubated for 60 minutes in the dark at 25° C., and the fluorescence in each well was measured in the Envision plate reader.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 352.23, ALogP 3.3, HBA 3, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1
InChIKey: ZVVXAODXPVWGMF-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20s constitutive proteasome beta-5c (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 394.48, ALogP 3.9, HBA 6, HBD 0, PSA 81.35, QED 0.55
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GST-tagged PPAR-gamma ligand binding domain (unknown origin) assessed as recruitment of fluorescein-labeled SRC3 coactivator peptide by LanthaScreen TR-FRET Coactivator assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1
InChIKey: QSZCQZXVVCYKLQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MCF7 cells assessed as down regulation of ERalpha after 18 to 24 hrs by Hoechst staining based cellomics arrayscan analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 517.56, ALogP 3.07, HBA 8, HBD 0, PSA 79.1, QED 0.5