lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(F)cc1
InChIKey: AXQRBYFLZSHNKM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards human DP receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 1, PSA 76.37, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: UNZRWCRCVPJLCE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards human DP receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.39, ALogP 3.26, HBA 4, HBD 1, PSA 76.37, QED 0.77
Compound (SMILES): CN(C)CCN(C)c1ccc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2n1
InChIKey: ZEWDAMHLQDFCAZ-AWNIVKPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 458.48, ALogP 4.78, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc3nc(N(C)CCN(C)C)ccc3c2)cc1
InChIKey: GEGLJDPEPGLWCZ-NTEUORMPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 388.52, ALogP 4.19, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CCN1CCN(c2nc3ccc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)cc3cc2C)CC1
InChIKey: NFOYAHBROWDAQX-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 484.52, ALogP 5.24, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1
InChIKey: WFTMOACTNNIYQO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Concentration required to inhibit A beta 40 peptide
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 313.15, ALogP 4.99, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(C3CCCCC3)cc2)c(F)c1
InChIKey: KKDPGNCSRACGCK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Concentration required to inhibit A beta 40 peptide
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 326.41, ALogP 5.73, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CC(C(N)=O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1
InChIKey: ADVYTFXYFVVYDN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Concentration required to inhibit A beta 40 peptide 100 uM
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 312.17, ALogP 4.39, HBA 1, HBD 1, PSA 43.09, QED 0.9
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1
InChIKey: PAQRNRXJRSCEOL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.26, ALogP 4.7, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1nc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cn1C
InChIKey: FUMGENIWIXFGTF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards human DP receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 1.99, HBA 6, HBD 1, PSA 94.19, QED 0.76
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2C(F)(F)F)c(F)c1
InChIKey: WSAZDNHBARIONP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 312.26, ALogP 4.7, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XEEATOCFEUTHHG-MFOYZWKCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant carbonic anhydrase IX
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.3, ALogP 0.57, HBA 6, HBD 1, PSA 107.41, QED 0.46
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccncc2)c(F)c1
InChIKey: RXVYMKYGSXJURY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 245.25, ALogP 3.08, HBA 2, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): COc1ccc(-c2ccc(C(C)C(=O)O)cc2F)cc1
InChIKey: ADNQRQZIGOHTSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Interaction with human cytochrome P450 isoform 2C19 expressed in baculovirus-insect cells
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 274.29, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1cc(N2CCC(N)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: BEVTZBDUQNCQFB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 474.48, ALogP 4.39, HBA 6, HBD 2, PSA 89.71, QED 0.55
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: LVJCVDSXJBWGMI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 459.47, ALogP 5.45, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(-c3ccc(O)cc3)cc2)c(F)c1
InChIKey: SWCLDFSCLHXNAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Interaction with human cytochrome P450 isoform 2C19 expressed in baculovirus-insect cells
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 336.36, ALogP 5.05, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: FWSBSBDRADXORX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 461.39, ALogP 4.87, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): CNCCN(C)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2n1
InChIKey: ZKAMUYRESJQUBC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 447.37, ALogP 4.52, HBA 5, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIKey: PLUFPQZYPPYBJR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards human DP receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 2.69, HBA 4, HBD 1, PSA 76.37, QED 0.88
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccccc3)c(F)c2)CC1
InChIKey: XVWGBBAJYDIQRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 256.28, ALogP 3.61, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: DUFXUYDTVSRSQN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards human DP receptor expressed in CHO cells
Measurement: Ki = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 416.26, ALogP 4.26, HBA 4, HBD 1, PSA 76.37, QED 0.69
Compound (SMILES): Cc1cc(NCCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZZOFPJLORHEXGT-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.48, ALogP 5.07, HBA 5, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1
InChIKey: LIYLTQQDABRNRX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Concentration required to inhibit A beta 40 peptide 100 uM
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.17, ALogP 4.92, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1cc(NC(C)CN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VHJCFOPANRJFEX-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.51, ALogP 5.46, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): CC1(C)CCC(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3F)cc2)CC1
InChIKey: CCTCISPYUXWOGO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 366.48, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCN1CCCC1CNc1cc(C)c2cc(NC(=O)COc3ccc(OC(F)(F)F)cc3)ccc2n1
InChIKey: WTECJAHWHNJGGJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.54, ALogP 5.36, HBA 6, HBD 2, PSA 75.72, QED 0.41
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2ccc(C3CCCCC3)cc2)c(F)c1
InChIKey: BRRLRVSLZIYEQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Interaction with human cytochrome P450 isoform 3A4 expressed in baculovirus-insect cells
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 340.44, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): Cc1cc(NCCCN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: IRTFNVYFUVVXDO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 476.5, ALogP 4.82, HBA 6, HBD 2, PSA 75.72, QED 0.41
Compound (SMILES): Cc1cc(OCCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: GKDBTHSYQZTDAJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory concentration against histamine H1 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 448.35, ALogP 4.81, HBA 5, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): Cc1cc(OCCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: OWXQNZISSGATPD-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 459.47, ALogP 5.03, HBA 5, HBD 1, PSA 63.69, QED 0.48
Compound (SMILES): Cc1cc(N(C)CCO)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: FKLOHGYBYOWNQD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 434.32, ALogP 4.3, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(-c4ccc(O)cc4)cc3)c(F)c2)CC1
InChIKey: TUOLQOHKRDLKLU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Interaction with human cytochrome P450 isoform 2C19 expressed in baculovirus-insect cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 348.37, ALogP 4.98, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(-c4ccc(O)cc4)c(F)c3)c(F)c2)CC1
InChIKey: PNSGYWXRFOWVFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Interaction with human cytochrome P450 isoform 2C19 expressed in baculovirus-insect cells
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 366.36, ALogP 5.12, HBA 2, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): Cc1cc(N(C)CCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: WTOMXQPJJMYNRR-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 445.44, ALogP 4.52, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CC(=O)OCCN(C)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2n1
InChIKey: DTUSYZOXNYGOKX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.36, ALogP 4.87, HBA 6, HBD 1, PSA 80.76, QED 0.47
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(-c4ccc(F)cc4)c(F)c3)c(F)c2)CC1
InChIKey: PYLGXNLJVJXKBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Interaction with human cytochrome P450 isoform 2C19 expressed in baculovirus-insect cells
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 368.35, ALogP 5.55, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC1(C)CC(Oc2ccc(-c3ccc(C4(C(=O)O)CC4)cc3F)cc2)CC(C)(C)C1
InChIKey: NPPAGUSXMQPYGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 410.53, ALogP 6.59, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: XRPAUIBGXYFJRR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards human DP receptor expressed in CHO cells
Measurement: Ki = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 377.39, ALogP 2.96, HBA 5, HBD 1, PSA 85.6, QED 0.74
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(OC4CCC(C(F)(F)F)CC4)cc3)c(F)c2)CC1
InChIKey: UJEZCMCMAKNZKV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.42, ALogP 6.11, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc21
InChIKey: ADFGJCKLRVQNKX-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P04293
Assay: Inhibition of herpes simplex virus type 1 DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.89, ALogP 3.11, HBA 5, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2ccccc2I)c2ccccc21
InChIKey: KSLCYQTUSSEGPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 458.34, ALogP 4.96, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: GCKMFJBGXUYNAG-HLXURNFRSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 302.46, ALogP 4.27, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1csc2c(N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)ncnc12
InChIKey: NJQQVASVGXHRDC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.45, ALogP 4.25, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): Fc1ccc(-c2ncoc2-c2ccncc2)cc1
InChIKey: NKWYMYOCYVDEFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 240.24, ALogP 3.54, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)sc21
InChIKey: WRWZKICFIPWGNY-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.95, ALogP 3.02, HBA 6, HBD 1, PSA 63.57, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnc2ccc(CCCO)cc2c1O
InChIKey: VMPDJKLCDOCUMM-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P04293
Assay: Inhibition of herpes simplex virus type 1 DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.84, ALogP 3.45, HBA 4, HBD 3, PSA 82.45, QED 0.62
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CC1CC1
InChIKey: SUCZRVASFXLXDM-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: In vitro inhibition of CRF-stimulated cAMP production in cell membranes expressing human CRF1 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.34, ALogP 5.72, HBA 4, HBD 0, PSA 33.95, QED 0.56
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)ccc21
InChIKey: SXLQSQMKOYVAAW-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P04293
Assay: Inhibition of herpes simplex virus type 1 DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 425.92, ALogP 2.95, HBA 5, HBD 1, PSA 63.57, QED 0.68
Compound (SMILES): CC(C)CC(C/C=C1/COC(CO)(COC(=O)C(C)(C)C)C1)CC(C)C
InChIKey: ZZNLNGDYKWBALR-DJKKODMXSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to C1b domain of protein kinase C delta with phosphatidylserine
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 368.56, ALogP 4.75, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COCC(C)(C)C)OC1=O)CC(C)C
InChIKey: OEXHUZRSQNHBKQ-DJKKODMXSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to C1b domain of protein kinase C delta with phosphatidylserine
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 368.56, ALogP 4.75, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(COCC(C)(C)C)OC1=O)CC(C)C
InChIKey: OEXHUZRSQNHBKQ-OCKHKDLRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to C1b domain of protein kinase C delta with phosphatidylserine
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 368.56, ALogP 4.75, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CCCCNc1ccc(C(=O)OCC[N+](C)(C)CCCC)cc1
InChIKey: GVEZNLXUGOVBIY-UHFFFAOYSA-O
Target: Cyclic nucleotide-gated channel alpha-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q00194
Assay: Apparent dissociation constant against Cyclic nucleotide gated channel alpha 1 at 0 mV
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 321.49, ALogP 3.93, HBA 3, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=S)CC(C)C
InChIKey: WEAXGDQVWHPARP-GIJQJNRQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to C1b domain of protein kinase C delta with phosphatidylserine
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 398.61, ALogP 5.08, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=S)C(C)(C)C)OC1=O)CC(C)C
InChIKey: MJVOZZPYOLLRCY-GIJQJNRQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to C1b domain of protein kinase C delta with phosphatidylserine
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 398.61, ALogP 5.08, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: IBQOBNDLECMLEW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.51, ALogP 3.49, HBA 3, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC2CCCC2)c1C#N
InChIKey: JLIDQWKTZPUAMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibitory concentration against ERK
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.45, ALogP 4, HBA 8, HBD 3, PSA 128.76, QED 0.56
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KLGDIFUIQLJAAR-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 7.69 nM (pChEMBL 8.109999656677246)
Descriptors: MW 421.91, ALogP 2.99, HBA 6, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KUPKOIOPQVEAPX-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 423.9, ALogP 3.9, HBA 5, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CN(C)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: SDPNOIGDWTUQEV-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 379.87, ALogP 3.22, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: RCVMZVZBCGIKNQ-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 438.91, ALogP 2.71, HBA 6, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: BIPJMTJKFWKTPB-BLORVFSFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.48, ALogP 4.66, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: CWYUNIAGLBIPIP-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.556 nM (pChEMBL 9.260000228881836)
Descriptors: MW 419.89, ALogP 3.28, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: XVBPEQFOAPLQGK-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.155 nM (pChEMBL 9.8100004196167)
Descriptors: MW 453.88, ALogP 2.66, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(C(F)(F)F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: DRBHMPWPYAXXIX-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.915 nM (pChEMBL 9.039999961853027)
Descriptors: MW 503.89, ALogP 3.54, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)s1
InChIKey: RPXYGWOWNPRMRE-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.853 nM (pChEMBL 9.069999694824219)
Descriptors: MW 480.34, ALogP 2.63, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCOCC4=O)cc3)C(=O)O2)s1
InChIKey: YWRVKEHHSZEJNV-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.684 nM (pChEMBL 9.15999984741211)
Descriptors: MW 415.47, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)o1
InChIKey: ITNMNPHEONYWAC-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 464.27, ALogP 2.16, HBA 6, HBD 1, PSA 101.32, QED 0.73
Compound (SMILES): Nc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1N1CCOCC1=O
InChIKey: INLXEGDYWOAZAA-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.742 nM (pChEMBL 9.130000114440918)
Descriptors: MW 450.9, ALogP 2.1, HBA 7, HBD 2, PSA 114.2, QED 0.67
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
InChIKey: OYFFEZUIIXCYJD-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 435.93, ALogP 3.3, HBA 6, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1nnnn1CCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CC[C@H](NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCCn1nnnc1C(C)(C)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: DIGMLMRBDDSXMD-MSOXLDFBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against human leukotriene B4 receptor using competing agent [111In]-(17)] as radioligand in pH 7.2 buffer, for 1 hr at 37 degree C; (n=2)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 3127.46
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: PQLBJVPZXNPVOS-HLBWOJLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory constant against Protease-activated receptor 1
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 455.52, ALogP 6.78, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): O=c1cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2o1
InChIKey: FIRKPDSIWCEKFV-RMKNXTFCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 360.46, ALogP 4.38, HBA 4, HBD 1, PSA 45.48, QED 0.69
Compound (SMILES): O=c1cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2cc(Cl)ccc2o1
InChIKey: HMDKIXQRZGNMNZ-QPJJXVBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.9, ALogP 5.04, HBA 4, HBD 1, PSA 45.48, QED 0.62
Compound (SMILES): COc1ccc2oc(O)c/c(=N\C3CCN(C/C=C/c4ccccc4)CC3)c2c1
InChIKey: VZFMYWBHEYLPMY-ZYDZLLHBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 390.48, ALogP 4.23, HBA 5, HBD 1, PSA 58.2, QED 0.71
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc(CC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: LTBDUUVNJFIMTM-RWYGWLOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory concentration against gastrin receptor
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 743.91, ALogP 5.27, HBA 7, HBD 4, PSA 144.47, QED 0.12
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc2o1
InChIKey: OPTNEFBOFIJLSP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 418.92, ALogP 5.68, HBA 4, HBD 1, PSA 45.48, QED 0.43
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1
InChIKey: FBKMRPXQTLKWBJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.87, ALogP 4.25, HBA 6, HBD 1, PSA 63.94, QED 0.65
Compound (SMILES): Cc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: ZMFUPPRTLMBMMF-ATEXLJOTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 325.45, ALogP 4.41, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)CCO4)CC2)c2cc(Cl)ccc2o1
InChIKey: HXHZJLLLLXIFNR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 410.9, ALogP 4.46, HBA 5, HBD 1, PSA 54.71, QED 0.64
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OC(F)(F)O4)CC2)c2cc(Cl)ccc2o1
InChIKey: KSHGPOSCFJFCQM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 448.85, ALogP 4.84, HBA 6, HBD 1, PSA 63.94, QED 0.58
Compound (SMILES): CCCN(CCC)C1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: High binding affinity towards human dopamine receptor 2 (short) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor 2 (long) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4ocnc4c3)CC2)c2cc(Cl)ccc2o1
InChIKey: WGWDDVTVUIMJOE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 409.87, ALogP 4.66, HBA 6, HBD 1, PSA 71.51, QED 0.49
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4ncoc4c3)CC2)c2cc(Cl)ccc2o1
InChIKey: LYKCYSWDPGDWES-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 409.87, ALogP 4.66, HBA 6, HBD 1, PSA 71.51, QED 0.49
Compound (SMILES): CCCN(CCC)[C@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-LBPRGKRZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Low binding affinity towards human dopamine receptor 3 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)C1CCn2ncc(Cl)c2C1
InChIKey: SHBKBFYVWDZZMP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Low binding affinity towards human dopamine receptor 3 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 255.79, ALogP 2.97, HBA 3, HBD 0, PSA 21.06, QED 0.81
Compound (SMILES): CCCNC1CCn2ncc(C(=O)OC)c2C1
InChIKey: YTVZWXSONDLPSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor 2 (long) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 237.3, ALogP 0.98, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4[nH]ccc4c3)CC2)c2cc(Cl)ccc2o1
InChIKey: BFIQZZJZWAZAOI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.9, ALogP 5, HBA 4, HBD 2, PSA 61.27, QED 0.47
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4sccc4c3)CC2)c2cc(Cl)ccc2o1
InChIKey: MHJBIYWKMDQWTP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 424.95, ALogP 5.74, HBA 5, HBD 1, PSA 45.48, QED 0.42
Compound (SMILES): CCCN(CCC)C1CCn2ncc(C(=O)OC)c2C1
InChIKey: PBNAEPBSIPQZEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor 2 (long) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.38, ALogP 2.11, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): CCCN(CCC)C1CCn2ncc(CO)c2C1
InChIKey: RVLMLEAKRSXVHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor 2 (long) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.37, ALogP 1.81, HBA 4, HBD 1, PSA 41.29, QED 0.84
Compound (SMILES): CCCN(CCC)C1CCn2ncc(C=O)c2C1
InChIKey: GFJQMJYOLGYPBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor 2 (long) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 249.36, ALogP 2.13, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4cc[nH]c4c3)CC2)c2cc(Cl)ccc2o1
InChIKey: UHHIJJVXGANMKZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 407.9, ALogP 5, HBA 4, HBD 2, PSA 61.27, QED 0.47
Compound (SMILES): Cn1ccc2ccc(CN3CCC(/N=c4\cc(O)oc5ccc(Cl)cc45)CC3)cc21
InChIKey: LBIYINAQWOZHMS-YYADALCUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1 mediated [Ca2+] release in IMR-32 cells in Ca+2 release cell assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 421.93, ALogP 4.85, HBA 5, HBD 1, PSA 53.9, QED 0.51
Compound (SMILES): COc1ccc2oc(O)c/c(=N\C3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: ZVVXUNMBLOALQB-LYBHJNIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 (I3.4.2) cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.45, ALogP 3.44, HBA 7, HBD 1, PSA 76.66, QED 0.71
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: UDUYCVOUOVCOFL-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 455.96, ALogP 3.85, HBA 6, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: MAOZUYDDGGFCKF-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 439.9, ALogP 3.13, HBA 6, HBD 1, PSA 71.11, QED 0.77