lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccco2)cc1
InChIKey: NRVIUQVTXHGWQR-JYRVWZFOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 301.32, ALogP 3.39, HBA 4, HBD 1, PSA 72.03, QED 0.88
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccccn2)cc1
InChIKey: LMKYFZPBULAOJD-ZROIWOOFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 2585 nM (pChEMBL 5.590000152587891)
Descriptors: MW 312.35, ALogP 3.19, HBA 4, HBD 1, PSA 71.78, QED 0.88
Compound (SMILES): COc1ccc(COc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1
InChIKey: BJKMXXBYUOILHA-YBEGLDIGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.39, ALogP 3.6, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): Cc1ccc(COc2ccc(/C=C3\SC(O)=NC3=O)cc2)cc1
InChIKey: QRQFKWSDXNSVRG-YBEGLDIGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 325.39, ALogP 4.1, HBA 3, HBD 1, PSA 58.89, QED 0.86
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccc3c(c2)OCO3)cc1
InChIKey: VMGMHUAWUUMFEB-PXNMLYILSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.37, ALogP 3.52, HBA 5, HBD 1, PSA 77.35, QED 0.85
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccncc3)ncc1CC2
InChIKey: UOLGGWWZSJIIHY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1923 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.37, ALogP 1.08, HBA 7, HBD 2, PSA 111.61, QED 0.74
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NCc3cccnc3)ncc1CC2
InChIKey: OPCCGXSXPYCKGR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 2306 nM (pChEMBL 5.639999866485596)
Descriptors: MW 335.37, ALogP 1.08, HBA 7, HBD 2, PSA 111.61, QED 0.74
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccccn3)ncc1CC2
InChIKey: ODEUXLJOADOSHS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 4643 nM (pChEMBL 5.329999923706055)
Descriptors: MW 335.37, ALogP 1.08, HBA 7, HBD 2, PSA 111.61, QED 0.74
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NCCN3CCOCC3)ncc1CC2
InChIKey: IGNFICQZFLTMED-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.42, ALogP -0.18, HBA 8, HBD 2, PSA 111.19, QED 0.76
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NCCO)ncc1CC2
InChIKey: BTYJREGEVYGXIK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 4597 nM (pChEMBL 5.340000152587891)
Descriptors: MW 288.31, ALogP -0.52, HBA 7, HBD 3, PSA 118.95, QED 0.7
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC2CCCC2)CC1
InChIKey: WSFPOQJWAMIGPU-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 522.6, ALogP 3.18, HBA 6, HBD 2, PSA 129.14, QED 0.52
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCCC2CC2)CC1
InChIKey: OPLKSTGTYCOYFI-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 508.58, ALogP 2.79, HBA 6, HBD 2, PSA 129.14, QED 0.5
Compound (SMILES): CC(C)CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: VBVQLLCINBCHCB-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 510.59, ALogP 3.04, HBA 6, HBD 2, PSA 129.14, QED 0.5
Compound (SMILES): CC(C)CN1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: NSPFQMNJDYCNJI-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 508.66, ALogP 3.77, HBA 6, HBD 1, PSA 91.84, QED 0.52
Compound (SMILES): CCCCCN1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: OAYVBMJXLZFBRA-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 522.69, ALogP 4.3, HBA 6, HBD 1, PSA 91.84, QED 0.35
Compound (SMILES): CCCCCCN1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: JOKADRPLJINYMK-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 2710 nM (pChEMBL 5.566999912261963)
Descriptors: MW 536.72, ALogP 4.69, HBA 6, HBD 1, PSA 91.84, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: LBLAERJQWJCFLF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 415.37, ALogP 5.02, HBA 5, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)c(C)c2)cc1
InChIKey: YSCJZJPYACVLEA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 429.4, ALogP 5.33, HBA 5, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: YEDRBFDVJFLNJB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 429.4, ALogP 4.95, HBA 5, HBD 2, PSA 80.32, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc(Cc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: NQDANYJQIKAVSP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 414.38, ALogP 4.87, HBA 4, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3cccc(O)c13)C2
InChIKey: CGNLROWYSDSBMN-STQMWFEESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 328.42, ALogP 2.02, HBA 5, HBD 2, PSA 70.39, QED 0.88
Compound (SMILES): COc1cccc2c1c(C(=O)NC1C[C@@H]3CCC[C@@H](C1)N3C)nn2C
InChIKey: OIVVFYLMLVRCHQ-KBPBESRZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 342.44, ALogP 2.33, HBA 5, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccc2)c2cc(O)ccc2c1
InChIKey: AZWLEOHSTMDFSZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 21110 nM (pChEMBL 4.679999828338623)
Descriptors: MW 454.53, ALogP 4.15, HBA 5, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): O=C(O)COc1ccc(Br)cc1/C=C1\CC/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O
InChIKey: UXDTXNQAUDAVRJ-FNCQTZNRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 566.2, ALogP 4.97, HBA 5, HBD 2, PSA 110.13, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)c(O)c1
InChIKey: XLANBBIVLZYAFC-JAIQZWGSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 361.83, ALogP 4.04, HBA 5, HBD 3, PSA 85.16, QED 0.51
Compound (SMILES): Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)cc2)c1
InChIKey: SVWUVFBDHGEBNF-XMMPIXPASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 427.5, ALogP 4.83, HBA 4, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): Nc1nc(N)c2c(CNc3cccc4cc5ccccc5cc34)coc2n1
InChIKey: DHFXXOXXHAZNIO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 355.4, ALogP 4.31, HBA 6, HBD 3, PSA 102.99, QED 0.42
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc4c(c3)Cc3ccccc3-4)coc2n1
InChIKey: ODAGVXOQWQWXRK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 343.39, ALogP 3.57, HBA 6, HBD 3, PSA 102.99, QED 0.46
Compound (SMILES): OCCCc1cncn1Cc1ccc(F)cc1
InChIKey: MTJKAAUUQRJJML-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 234.27, ALogP 2, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): OCCCc1cncn1Cc1ccc(Cl)cc1
InChIKey: OFJNDBDGVKNLNM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 250.73, ALogP 2.51, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): OCCCc1cncn1Cc1ccc(Br)cc1
InChIKey: HNOJMJNDVRPLSW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 295.18, ALogP 2.62, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): COc1ccc(Cn2cncc2CCCO)cc1
InChIKey: JXKOXHSAQGTKRS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 246.31, ALogP 1.86, HBA 4, HBD 1, PSA 47.28, QED 0.85
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: HPKNNFRLCPHIRD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 259.31, ALogP 3.47, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): Fc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: OLGSJJAJXFNAKF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 252.29, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccc(F)cc3)c3ccccc3)cccc2s1
InChIKey: IOTRRXDZDXKPBV-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.51, ALogP 5.69, HBA 5, HBD 3, PSA 97.43, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: ABVQGTJUWOIMBS-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.54, ALogP 5.86, HBA 5, HBD 3, PSA 97.43, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: IEKKKOCYKOJJBP-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.54, ALogP 5.56, HBA 6, HBD 3, PSA 106.66, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)OC[C@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: IEKKKOCYKOJJBP-NRFANRHFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.54, ALogP 5.56, HBA 6, HBD 3, PSA 106.66, QED 0.24
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccc(CCl)cc2)cc1
InChIKey: VRGDAOVHIVTSOT-SXGWCWSVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 359.83, ALogP 4.53, HBA 3, HBD 1, PSA 58.89, QED 0.63
Compound (SMILES): CC1CCC(COc2ccc(/C=C3\SC(O)=NC3=O)cc2)CC1
InChIKey: LSMFQERSGNTVHF-YBEGLDIGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 331.44, ALogP 4.42, HBA 3, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCOC2CCCCC2)cc1
InChIKey: IEEUGBNDMZQXIA-VBKFSLOCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.44, ALogP 3.94, HBA 4, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC3COc4ccccc4O3)cc2)S1
InChIKey: DFEJSZCZXHPODS-RQZCQDPDSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 369.4, ALogP 3.23, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): COC(=O)C1CCC(COc2ccc(/C=C3\SC(=O)NC3=O)cc2)CC1
InChIKey: PSYKMFLSDVUOFK-YBEGLDIGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.45, ALogP 3.37, HBA 6, HBD 1, PSA 81.7, QED 0.63
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NCCN3CCCCC3)ncc1CC2
InChIKey: UZVSTORNWGBKAL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.45, ALogP 0.97, HBA 7, HBD 2, PSA 101.96, QED 0.83
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCCCC3)ncc1CC2
InChIKey: ABEYZUJMIYFBTH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.9
Compound (SMILES): CCN1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: YNYBKXDJIMUFAQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.45, ALogP 0.97, HBA 7, HBD 2, PSA 101.96, QED 0.85
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCCC3)ncc1CC2
InChIKey: VIUFPQPXJYQVSE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.38, ALogP 1.43, HBA 6, HBD 2, PSA 98.72, QED 0.89
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCCC3)nc1-2
InChIKey: HDNVPRNOUJXPEZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 1.69, HBA 6, HBD 2, PSA 84.73, QED 0.9
Compound (SMILES): CC(C)(C)CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: KHDHNZYGEGHHJX-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 524.62, ALogP 3.43, HBA 6, HBD 2, PSA 129.14, QED 0.51
Compound (SMILES): COCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: MDKZDQKJJIYCCT-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 498.54, ALogP 1.64, HBA 7, HBD 2, PSA 138.37, QED 0.47
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: IBSLJRBNLBOEAO-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 530.58, ALogP 3.19, HBA 6, HBD 2, PSA 129.14, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O)cc(-c3ccccc3)n2)CC1
InChIKey: MDLGOQYRFXDQJY-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 484.51, ALogP 1.72, HBA 7, HBD 3, PSA 149.37, QED 0.51
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: MJQPMGGQARDTJX-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 494.59, ALogP 2.66, HBA 6, HBD 1, PSA 108.91, QED 0.59
Compound (SMILES): CCC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: UFGBKTNDWHUPHR-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 508.62, ALogP 3.05, HBA 6, HBD 1, PSA 108.91, QED 0.55
Compound (SMILES): CC(C)C(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: YMCGRKXNVOGPJW-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 522.65, ALogP 3.3, HBA 6, HBD 1, PSA 108.91, QED 0.53
Compound (SMILES): CCCC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: ULXYRNBVCMCDQO-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 522.65, ALogP 3.44, HBA 6, HBD 1, PSA 108.91, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)C(C)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: KUYVDHHSNTWCBC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by time-dependent studies
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.43, ALogP 5.51, HBA 5, HBD 2, PSA 80.32, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CNC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: DPBBAMULBBJNIT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 472.42, ALogP 4.14, HBA 6, HBD 3, PSA 109.42, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CNC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)c(C)c2)cc1
InChIKey: NHPSRTIFNNDGNK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 486.45, ALogP 4.45, HBA 6, HBD 3, PSA 109.42, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CNC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: JGJLMMREHNNUJW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 486.45, ALogP 4.07, HBA 6, HBD 3, PSA 109.42, QED 0.33
Compound (SMILES): CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3cccc(OCc4ccccc4)c13)C2
InChIKey: KWVHDIHZHBHZBJ-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.54, ALogP 3.9, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccc(O)cc13)C2
InChIKey: FKNBNSUXUZHSKP-STQMWFEESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 328.42, ALogP 2.02, HBA 5, HBD 2, PSA 70.39, QED 0.88
Compound (SMILES): COc1ccc2c(c1)c(C(=O)NC1C[C@@H]3CCC[C@@H](C1)N3C)nn2C
InChIKey: XQKKWUYBGYIOKW-KBPBESRZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5306 nM (pChEMBL 5.28000020980835)
Descriptors: MW 342.44, ALogP 2.33, HBA 5, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccc(OCc4ccccc4)cc13)C2
InChIKey: SXJUZHRNCSMYNX-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3029 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.54, ALogP 3.9, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3cc(O)ccc13)C2
InChIKey: IJQKBGDDQMPHRI-STQMWFEESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.42, ALogP 2.02, HBA 5, HBD 2, PSA 70.39, QED 0.88
Compound (SMILES): O=C(O)CCC(=O)N1NC(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)=C[C@@H]1c1ccc(Br)cc1
InChIKey: UNOXNOWRPATWAA-HSZRJFAPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site with 0.1 % TX100
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 578.85, ALogP 6.32, HBA 5, HBD 3, PSA 102.76, QED 0.25
Compound (SMILES): O=C(O)COc1ccccc1/C=N\NC(=O)Cc1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: TZYCJQGYAOUYGY-MRUKODCESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 12390 nM (pChEMBL 4.909999847412109)
Descriptors: MW 478.45, ALogP 4.06, HBA 7, HBD 3, PSA 112.91, QED 0.32
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(CSc3ccc(Br)cc3)cc2)c1
InChIKey: DDWIAVFPVNJBQW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.33, ALogP 5.69, HBA 3, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: FNRIRVWOQHFTMB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.42, ALogP 4.91, HBA 4, HBD 2, PSA 79.29, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(NCc3coc4nc(N)nc(N)c34)ccc21
InChIKey: JKCQJYRGQDJDLA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.43, ALogP 4.13, HBA 7, HBD 3, PSA 107.92, QED 0.44
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc4c(c3)C(O)c3ccccc3-4)coc2n1
InChIKey: AVCHGHBDBVGAHD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 359.39, ALogP 3.06, HBA 7, HBD 4, PSA 123.22, QED 0.44
Compound (SMILES): CCn1c2ccccc2c2cc(N(C)Cc3coc4nc(N)nc(N)c34)ccc21
InChIKey: XXFANBSUUKPUGP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.46, ALogP 4.15, HBA 7, HBD 2, PSA 99.13, QED 0.48
Compound (SMILES): Nc1nc(N)c2c(CSc3ccccc3-c3ccccc3)coc2n1
InChIKey: OTFBLYFHZNVBDO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 348.43, ALogP 4.35, HBA 6, HBD 2, PSA 90.96, QED 0.53
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VCPMZDWBEWTGNW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.62, ALogP 6.14, HBA 2, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PPVBMJIAJXVQFX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.61, ALogP 5.89, HBA 2, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): O=C(CN(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DPOJHTYMAOYZKG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 461.61, ALogP 5.76, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin-B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)c1ccccc1
InChIKey: QXNYWQVYZYCACA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.61, ALogP 5.76, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VCPMZDWBEWTGNW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.62, ALogP 6.14, HBA 2, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PPVBMJIAJXVQFX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.61, ALogP 5.89, HBA 2, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): O=C(CN(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DPOJHTYMAOYZKG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 461.61, ALogP 5.76, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)c1ccccc1
InChIKey: QXNYWQVYZYCACA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.61, ALogP 5.76, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): Cc1ccccc1C1=N/C(=C/c2cccs2)C(=O)O1
InChIKey: UMHDIRZIQPSSFM-UKTHLTGXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.32, ALogP 3.4, HBA 4, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21.Cl
InChIKey: FAQGPGQGIRRZQZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 321.35, ALogP 0.68, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Br)o1
InChIKey: MDUAZIPHBQHGOJ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.24, ALogP 1.52, HBA 5, HBD 1, PSA 78.68, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCOc3ccccc3)CC2)c1C
InChIKey: HTPIIGRHHUDSMN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.48, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2c2c1CCS2
InChIKey: NANQLWDUWSXNND-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.29, ALogP 4.21, HBA 2, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): O=C1CN(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2N1
InChIKey: VFHZXZJVSNFWAY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.41, ALogP 1.95, HBA 7, HBD 1, PSA 111.24, QED 0.56
Compound (SMILES): COC(=O)CCCNc1ncccc1[N+](=O)[O-]
InChIKey: PVJANZWQINAFQX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.23, ALogP 1.35, HBA 6, HBD 1, PSA 94.36, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1
InChIKey: QRRLVZBLKSOSPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.35, ALogP 2.66, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(C2CCCC2)c(=O)c2ccccc21
InChIKey: XTMGCJMNHNWVDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.4, ALogP 3.2, HBA 5, HBD 0, PSA 67.79, QED 0.73
Compound (SMILES): C/C=C/c1ccc(OCCCCN2C(=O)NC(C)(C)C2=O)c(OC)c1
InChIKey: DYZRHGJGNVYZCH-VMPITWQZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 3.22, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CC(=O)N1N=C(c2ccc3ccccc3c2)OC1(C)C
InChIKey: AKYZYSDSIOURDX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.32, ALogP 3.12, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): OC1(c2cccnc2)CCN(Cc2nnnn2Cc2ccccc2)CC1
InChIKey: LTWFBNRJPKVAEA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.43, ALogP 1.6, HBA 7, HBD 1, PSA 79.96, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3nc(O)cc(NC(=O)c4ccco4)n3n2)cc1
InChIKey: CCLHEJYXQBGCKF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.4, ALogP 3.64, HBA 7, HBD 2, PSA 105.55, QED 0.56
Compound (SMILES): COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)cc1
InChIKey: WYQBCCYUNHYXTC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.86, ALogP 5.68, HBA 5, HBD 1, PSA 81.47, QED 0.29
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccccc2)c1
InChIKey: XJKVHDLUUJXJGN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.51, ALogP 2.47, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): Cc1csc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1
InChIKey: UQVHPJOEBDUZIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CC(C)(C)N(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: OUETVWDFEBXIJG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.28, ALogP 4.97, HBA 2, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: WCXWRQHRYBYAMT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.31, ALogP 3.33, HBA 5, HBD 0, PSA 86.51, QED 0.37
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIKey: MYYXTSCXARVDFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.4, ALogP 4.52, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)c1csc(Nc2cccc3ccccc23)n1
InChIKey: GTWXBYHHAIEPAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.45, ALogP 3.33, HBA 5, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccccc1C(=O)O)CC2
InChIKey: XTLXMBILFMNULL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.36, ALogP 2.6, HBA 4, HBD 1, PSA 76.07, QED 0.92
Compound (SMILES): CC1(C)CC(=O)C(=NNc2cc(Cl)c(Cl)c(Cl)c2)C(=O)C1
InChIKey: TVXMWKACXBNTHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.63, ALogP 4.37, HBA 4, HBD 1, PSA 58.53, QED 0.64
Compound (SMILES): CCC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1
InChIKey: WIEYOZCINXNXAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.41, ALogP 2.76, HBA 6, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): Cc1cc(C)nc(NNC2=CC(=[N+]3CCCC3)CCC2)n1.[I-]
InChIKey: KOHXQYILXZBARG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.4, ALogP 2.33, HBA 4, HBD 2, PSA 52.85, QED 0.66
Compound (SMILES): CCCN(CCC)c1nc(NC2CCN(C(=O)OCC)CC2)nc(OC)n1
InChIKey: IZCBEWIIEYZEJD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.49, ALogP 2.54, HBA 8, HBD 1, PSA 92.71, QED 0.7
Compound (SMILES): NC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1
InChIKey: CIXKMTAKFNTCKL-DOMZBBRYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.24, ALogP 2.44, HBA 4, HBD 2, PSA 81.78, QED 0.72
Compound (SMILES): COc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: PPVBIHAPYJEXFC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.37, ALogP 1.49, HBA 6, HBD 0, PSA 58.56, QED 0.78
Compound (SMILES): CCCn1c(NCc2ccc(C)o2)nc2ccccc21
InChIKey: TUTGPBVYPHTTIX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.35, ALogP 3.96, HBA 4, HBD 1, PSA 42.99, QED 0.76
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RZDCYHMHWHWECB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 578.71, ALogP 1.97, HBA 8, HBD 1, PSA 125.56, QED 0.53