lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
InChIKey: XYJYINJWXKGOJA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.5, ALogP 4.23, HBA 4, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): CC1(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC2(CCCCC2)OO1
InChIKey: RQERHAIDHUSWSQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.48, ALogP 2.15, HBA 5, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(-c4cccnc4)ccc23)cc1
InChIKey: FNBDRRWLIIBBNJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.32, ALogP 5.65, HBA 4, HBD 1, PSA 50.95, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(-c4ccncc4)ccc23)cc1
InChIKey: KRVQKKAWPQTXQH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.32, ALogP 5.65, HBA 4, HBD 1, PSA 50.95, QED 0.52
Compound (SMILES): Cc1c(-c2ccc3c(c2)CN(C(C)C)C3=O)nnn1-c1cccnc1F
InChIKey: ZUWMBBZBDLJVHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.39, ALogP 3.14, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3ccc(C(F)(F)F)cc23)cc1
InChIKey: TVOVOEONQIZBEK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 346.23, ALogP 5.61, HBA 3, HBD 1, PSA 38.06, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(-c4ccccc4C(F)(F)F)ccc23)cc1
InChIKey: CGPOWCKLBWQVKJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.33, ALogP 7.28, HBA 3, HBD 1, PSA 38.06, QED 0.35
Compound (SMILES): COc1cccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)c1
InChIKey: ONWYPTYCJIAWIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 333.43, ALogP 3.52, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): CC1(CC(=O)NCc2ccc(Br)cc2F)CC2(CCCCC2)OO1
InChIKey: KJBIXUOGFIZTTB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 400.29, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2noc3ccccc23)cc1
InChIKey: IYBMCJQELFUABB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 294.23, ALogP 4.47, HBA 4, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2noc3ccccc23)c1
InChIKey: PPPYOTGWHNYUJR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.23, ALogP 4.47, HBA 4, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): Cc1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)noc2c1
InChIKey: SXJAHHQMDLEPCN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 369.35, ALogP 5.96, HBA 4, HBD 1, PSA 50.95, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(-c4ccccc4C(F)(F)F)cccc23)cc1
InChIKey: GHMMGNGURMNRPZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.33, ALogP 7.28, HBA 3, HBD 1, PSA 38.06, QED 0.35
Compound (SMILES): CCOc1ccccc1CNC(=O)CC1(C)CC2(CCCCC2)OO1
InChIKey: YYQFCQMYJKFEBT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.46, ALogP 3.91, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(-c4cccc(C(F)(F)F)c4)cccc23)cc1
InChIKey: NYHXPSCVLJLSMW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.33, ALogP 7.28, HBA 3, HBD 1, PSA 38.06, QED 0.35
Compound (SMILES): Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F
InChIKey: XZBFQWRAIYRPPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 349.37, ALogP 2.9, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): Cc1c(-c2ccc3c(c2)CN(C(C)C)C3=O)nnn1-c1ccc(F)cc1F
InChIKey: KKZVYGIANGOHBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGluR2 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 3.89, HBA 4, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc(OC)c1
InChIKey: IBCNGCWXJWSCOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.45, ALogP 3.52, HBA 5, HBD 1, PSA 66.02, QED 0.78
Compound (SMILES): COc1cc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc(OC)c1OC
InChIKey: OBMNRUUTVNRXAU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.48, ALogP 3.53, HBA 6, HBD 1, PSA 75.25, QED 0.71
Compound (SMILES): CC1(CC(=O)NCc2ccccc2N2CCCCC2)CC2(CCCCC2)OO1
InChIKey: ANYUTTCGGOBCGY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.54, ALogP 4.5, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CC1(CC(=O)NCc2ccc(N3CCOCC3)cc2)CC2(CCCCC2)OO1
InChIKey: SEXWHEGZWUEBDD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.51, ALogP 3.34, HBA 5, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cnccc12
InChIKey: SXYMVJZFEUONDV-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3)CC2)n1
InChIKey: JCSAJCBJJWFNIO-CALCHBBNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]rauwolsine from human 5HT2B receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 387.92, ALogP 3.66, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): N#Cc1cncc(/C=C/c2ccccc2)c1Nc1cc2cc[nH]c2cc1Cl
InChIKey: KAWMNMBJDDWUNT-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.84, ALogP 6, HBA 3, HBD 2, PSA 64.5, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC[C@@H](Nc3ncc(C)c(N(C)C)n3)CC2)cc1
InChIKey: NDWXGJDJKXDMOV-HDICACEKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]rauwolsine from human 5HT2B receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.5, ALogP 3.31, HBA 5, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: JVSULVHQOCWQHQ-ZZXKWVIFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 492.63, ALogP 5.28, HBA 6, HBD 2, PSA 80.21, QED 0.35
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2)cc(Cl)c2[nH]ccc12
InChIKey: QEQRMPXQCBZMSU-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 384.87, ALogP 6.31, HBA 3, HBD 2, PSA 64.5, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2OCCN2CCCC2)ccc2[nH]ccc12
InChIKey: DDVKURVSLBGSOS-CMDGGOBGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.59, ALogP 6.13, HBA 5, HBD 2, PSA 76.97, QED 0.33
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)cc3)CC2)nc1N(C)C
InChIKey: BAZQBEOFVYAFHT-CALCHBBNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]rauwolsine from human 5HT2B receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 371.46, ALogP 3.14, HBA 5, HBD 2, PSA 70.15, QED 0.84
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(OCCN3CCCC3)c2)ccc2[nH]ccc12
InChIKey: IWZNOWDHBWUZLK-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.59, ALogP 6.13, HBA 5, HBD 2, PSA 76.97, QED 0.33
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3ccc(F)c(F)c3)CC2)nc1N(C)C
InChIKey: NFQWOMAFZMZYOX-FZNQNYSPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]rauwolsine from human 5HT2B receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 403.48, ALogP 3.53, HBA 5, HBD 2, PSA 70.15, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2)ccc2[nH]ccc12
InChIKey: JSBPEIYUYLNLLN-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 350.43, ALogP 5.66, HBA 3, HBD 2, PSA 64.5, QED 0.5
Compound (SMILES): Cc1c(Oc2c(C#N)cncc2/C=C/c2ccccc2)ccc2[nH]ccc12
InChIKey: FNZNXXYVWMRNAP-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.41, ALogP 5.71, HBA 3, HBD 1, PSA 61.7, QED 0.51
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3)CC2)nc1N(C)C
InChIKey: XEOSDWIUBUJPES-CALCHBBNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]rauwolsine from human 5HT2B receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.92, ALogP 3.66, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): N#Cc1cncc(/C=C/c2ccccc2)c1Nc1ccc2[nH]ccc2c1
InChIKey: GLBDOEWDGNREFF-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.4, ALogP 5.35, HBA 3, HBD 2, PSA 64.5, QED 0.53
Compound (SMILES): N#Cc1cncc(/C=C/c2ccccc2)c1Nc1cccc2c1CC=N2
InChIKey: DNYURFSSJKXPTF-MDZDMXLPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 336.4, ALogP 5.13, HBA 4, HBD 1, PSA 61.07, QED 0.72
Compound (SMILES): CN(c1ccc2[nH]ccc2c1)c1c(C#N)cncc1/C=C/c1ccccc1
InChIKey: IXCRWOJIHRXWSN-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.43, ALogP 5.37, HBA 3, HBD 1, PSA 55.71, QED 0.54
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2CCc2ccccc2)ccc2[nH]ccc12
InChIKey: SBTUVVZTMJEJMZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 352.44, ALogP 5.27, HBA 3, HBD 2, PSA 64.5, QED 0.51
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12
InChIKey: PEDXJGLVPJEZIK-QPJJXVBHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 463.59, ALogP 6.13, HBA 5, HBD 2, PSA 76.97, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C\c2ccccc2)ccc2[nH]ccc12
InChIKey: JSBPEIYUYLNLLN-FPLPWBNLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.43, ALogP 5.66, HBA 3, HBD 2, PSA 64.5, QED 0.5
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/C2CCCCC2)ccc2[nH]ccc12
InChIKey: TZLVNGQSHBVJDQ-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 356.47, ALogP 6.08, HBA 3, HBD 2, PSA 64.5, QED 0.6
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N(C)C
InChIKey: OOUPDYBXVFKJRL-UJKQEGAGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]rauwolsine from human 5HT2B receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 503.49, ALogP 5.29, HBA 5, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: DXVNLEPWBPMCOF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.5, ALogP 3.61, HBA 7, HBD 0, PSA 65.3, QED 0.59
Compound (SMILES): Cn1ccc2cc(Nc3c(C#N)cncc3/C=C/c3ccccc3)ccc21
InChIKey: TWSGSMGLEVFTEX-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 350.43, ALogP 5.36, HBA 4, HBD 1, PSA 53.64, QED 0.54
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: HZPGVFKYDDQWIZ-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]rauwolsine from human 5HT2B receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.36, ALogP 4.31, HBA 5, HBD 2, PSA 70.15, QED 0.75
Compound (SMILES): Cc1cc2cc(Nc3c(C#N)cncc3/C=C/c3ccccc3)ccc2[nH]1
InChIKey: CLGKERUQODCNJI-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.43, ALogP 5.66, HBA 3, HBD 2, PSA 64.5, QED 0.5
Compound (SMILES): COc1ccccc1/C=C/c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
InChIKey: DQGXZJOMYLWAKM-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.45, ALogP 5.67, HBA 4, HBD 2, PSA 73.73, QED 0.47
Compound (SMILES): Cc1cc2c(C)c(Nc3c(C#N)cncc3/C=C/c3ccccc3)ccc2[nH]1
InChIKey: JBXKODTZBBUAQG-CMDGGOBGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 364.45, ALogP 5.97, HBA 3, HBD 2, PSA 64.5, QED 0.47
Compound (SMILES): COc1cccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1
InChIKey: JHSOAROIYKSHKX-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.45, ALogP 5.67, HBA 4, HBD 2, PSA 73.73, QED 0.47
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: KDUIBMLGMZJDAG-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 375.43, ALogP 2.72, HBA 3, HBD 1, PSA 73.48, QED 0.57
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIKey: YHSRTUXPXLVIAG-CALCHBBNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]rauwolsine from human 5HT2B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.46, ALogP 5.04, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CC[C@@H](Nc3ncc(C)c(N(C)C)n3)CC2)c1
InChIKey: AIMNRLCNWYRUPJ-HDICACEKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]rauwolsine from human 5HT2B receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 367.5, ALogP 3.31, HBA 5, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2)cc(C)c2[nH]ccc12
InChIKey: POAUSQBRASMNQO-CMDGGOBGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.45, ALogP 5.97, HBA 3, HBD 2, PSA 64.5, QED 0.47
Compound (SMILES): COc1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIKey: SWZXKBUPFISEFY-ZZXKWVIFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.45, ALogP 5.67, HBA 4, HBD 2, PSA 73.73, QED 0.47
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccnc12
InChIKey: VBVWWMHZQQUOKJ-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12
InChIKey: YAHQEFRFUBPDAT-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.63, ALogP 5.28, HBA 6, HBD 2, PSA 80.21, QED 0.35
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2)ccc2c1ccn2C
InChIKey: OLHUPCIDRDIHRN-CMDGGOBGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 364.45, ALogP 5.67, HBA 4, HBD 1, PSA 53.64, QED 0.51
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: TUKOILYAIRACKC-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP kinase assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.63, ALogP 5.28, HBA 6, HBD 2, PSA 80.21, QED 0.35
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ccncc12
InChIKey: ZWGZFELFBFJIHY-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCN(C)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DSIZXWXUMBOCLV-OTYNPTLCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 463.96, ALogP 2.14, HBA 7, HBD 3, PSA 91.62, QED 0.6
Compound (SMILES): COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(Oc4nccs4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ALSQUTLPOIELFL-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.94, ALogP 3.31, HBA 8, HBD 3, PSA 101.27, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: XEEROTCYZVZEEI-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 408.88, ALogP 2.46, HBA 6, HBD 3, PSA 88.38, QED 0.68
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: SMYUUGPPHGGHTK-RPKDUVEISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.46, ALogP 2.11, HBA 6, HBD 3, PSA 88.38, QED 0.7
Compound (SMILES): CCOc1ccc(Cc2cccc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: HUUIJUQVHFPDNW-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 374.43, ALogP 1.8, HBA 6, HBD 3, PSA 88.38, QED 0.71
Compound (SMILES): COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC(=S)N(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZEWWRYWRLJNZMV-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 467.97, ALogP 2.28, HBA 7, HBD 3, PSA 91.62, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC)C[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: PXKSVTZRXLFMBJ-ISUXGXDNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.88, ALogP 3.49, HBA 5, HBD 2, PSA 68.15, QED 0.79
Compound (SMILES): COc1ccc(Sc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YBYASAOVMRDJJK-OKLPXFMBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.89, ALogP 2.63, HBA 7, HBD 3, PSA 88.38, QED 0.7
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@H](F)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JFVIJDSBSHXAJV-DQKSBWHRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 410.87, ALogP 3.43, HBA 5, HBD 2, PSA 68.15, QED 0.76
Compound (SMILES): CCOc1ccc(C(=O)c2cc([C@@H]3O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JDGRCNIETMIZNO-CRSSMBPESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 422.86, ALogP 2.1, HBA 7, HBD 3, PSA 105.45, QED 0.61
Compound (SMILES): CCOc1ccc(-c2cccc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: KQVVKGCCRNPRJA-WYGKVCCSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.41, ALogP 1.88, HBA 6, HBD 3, PSA 88.38, QED 0.75
Compound (SMILES): CCOc1ccc(Cc2cc([C@]3(C)OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: GLURLYOHPZNJHO-OTGIXZHXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.91, ALogP 2.63, HBA 6, HBD 3, PSA 88.38, QED 0.66
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OCC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: OJECUDIXZNSYFI-RPKDUVEISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 422.91, ALogP 2.85, HBA 6, HBD 3, PSA 88.38, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2cc([C@H]3OC(OC)[C@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1
InChIKey: XEEROTCYZVZEEI-PPSGHYAZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 408.88, ALogP 2.46, HBA 6, HBD 3, PSA 88.38, QED 0.68
Compound (SMILES): COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YSQLKZLRLCWBQK-OKLPXFMBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.82, ALogP 1.76, HBA 6, HBD 4, PSA 99.38, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UTJMJMFVPBQKQV-VBRJGFDYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.93, ALogP 3.23, HBA 6, HBD 3, PSA 88.38, QED 0.62
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OCCO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: ZHGKJUJOMWAJJC-RPKDUVEISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.9, ALogP 1.82, HBA 7, HBD 4, PSA 108.61, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QKEQDXYUUYYDDR-HKQFDGPLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 484.98, ALogP 4.03, HBA 6, HBD 3, PSA 88.38, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YZWOETIOLJSKIN-WYGKVCCSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.85, ALogP 1.8, HBA 6, HBD 4, PSA 99.38, QED 0.62
Compound (SMILES): CCOc1ccc(Oc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: ZZWKQTNFWCJGDA-WYGKVCCSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.85, ALogP 2.66, HBA 7, HBD 3, PSA 97.61, QED 0.67
Compound (SMILES): COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CHFZDLOZVXBPTO-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 424.88, ALogP 1.43, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): COCCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: ISUUGWMDLMATOX-RPKDUVEISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.9, ALogP 2.08, HBA 7, HBD 3, PSA 97.61, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OCCN(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: AKPQPDAOEGXSIR-SFGZKKEESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 465.97, ALogP 2.39, HBA 7, HBD 3, PSA 91.62, QED 0.52
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: KBQBHEGYJAOYON-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.42, ALogP 4.82, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: XRSOWGONYCGLBZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 383.45, ALogP 4.99, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: OCAMXWVPNXLVEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.38, ALogP 3.91, HBA 6, HBD 1, PSA 76.73, QED 0.61
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: JEBBAUQIOXUGTI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.41, ALogP 4.08, HBA 6, HBD 1, PSA 69.16, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccc(F)c3)c2c1
InChIKey: BPBAVYLFZPTYRL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 348.38, ALogP 4.65, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: CPGZGDUXBGTOQD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 389.48, ALogP 5.05, HBA 6, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: GFOASKPCKCZBDL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.45, ALogP 4.74, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: LNSNZJAJEBFPSO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 278.31, ALogP 3.3, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ACIBITXFBJEMDM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: OAZQUTMJTTUDBQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.45, ALogP 4.88, HBA 6, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: SFOUDLQYBQLSRX-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.42, ALogP 4.58, HBA 6, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccco4)cc23)c1
InChIKey: ADLMPZBCDZREAA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: OHKRWWVFAFGXJS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 356.39, ALogP 4.03, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)C(=O)c1c[nH]c2ccccc12
InChIKey: RHKKRPHBYSHRHN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.33, ALogP 2.8, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccc(C)c4)c3c2)c1
InChIKey: OFJDAOPECRJVTF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 355.44, ALogP 5.23, HBA 4, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cccnc1
InChIKey: UFYXZFVZKXUDLY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 293.33, ALogP 2.37, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cc(C)cs4)c3c2)c1
InChIKey: IGSDWZIZPDDIGH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.47, ALogP 5.29, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): Fc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: UOCWBNXQBNGWEH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 373.39, ALogP 4.78, HBA 5, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccccc1
InChIKey: RZBGGMHFGIUJNM-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus Sortase A
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 278.31, ALogP 3.3, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: LFOQBXJAFVJUTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): c1nc(NCc2ccoc2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: KRPDWHZTPZNLAZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 345.36, ALogP 4.23, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: ILSGPCUGHZGSDN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.45, ALogP 5.01, HBA 6, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): c1coc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: DQBNMNSFJFXDRV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.38, ALogP 4.56, HBA 5, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccc(F)c4)c3c2)c1
InChIKey: HDDUVXDUKPLWRV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.4, ALogP 5.06, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cn1
InChIKey: FYTAUNFPOYWHBC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) fibrils after 3 hrs by liquid scintillation counting
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 257.32, ALogP 3.11, HBA 5, HBD 2, PSA 58.04, QED 0.74
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F
InChIKey: VVECGOCJFKTUAX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]AZD2184 from human amyloid beta(1 to 40)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 274.32, ALogP 3.85, HBA 4, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIKey: MVMOMSLTZMMLJR-FMIVXFBMSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.4, ALogP 4.53, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CC(C)=CCc1c(O)cc(C(=O)[C@H]2[C@@H](c3c(O)ccc(C(=O)/C=C/c4ccc(O)cc4O)c3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)cc1O
InChIKey: BDUDECZOBBDZCJ-CQZGAYFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 678.73, ALogP 7.45, HBA 10, HBD 8, PSA 195.98, QED 0.05
Compound (SMILES): CC(C)=CCc1c(O)cc(C(=O)[C@H]2[C@@H](c3c(O)ccc(C(=O)/C=C/c4ccc(O)cc4)c3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)cc1O
InChIKey: PXFKYAIDSYKIJA-DLBCFTNOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 662.74, ALogP 7.75, HBA 9, HBD 7, PSA 175.75, QED 0.05
Compound (SMILES): CC(C)=CCc1c(O)cc(C(=O)[C@H]2[C@@H](c3c(O)ccc(C(=O)/C=C/c4ccc(O)cc4)c3O)C=C(C)C[C@@H]2c2ccc(O)cc2)cc1O
InChIKey: MYKDNKGHXHALEF-SJIVMEQQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 646.74, ALogP 8.04, HBA 8, HBD 6, PSA 155.52, QED 0.06
Compound (SMILES): O=C(Nc1nc(-c2cccc(Br)c2)cs1)Oc1ccccc1
InChIKey: TUESBQKXFVYGKJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.25, ALogP 5.18, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1
InChIKey: VVTXECFDYGXGOR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 464.5, ALogP 3.78, HBA 8, HBD 2, PSA 111.67, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)c2cc(CC(C)C)on2)no1
InChIKey: ARUFARLPAYCTLL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.27, ALogP 2.42, HBA 5, HBD 1, PSA 81.16, QED 0.9