lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): CC(C)(CO)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: XLWJPQQFJNGUPA-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Positive allosteric modulator activity at GABA-B receptor (unknown origin) assessed as potentiation of 1 uM GABA-induced [35S]GTPgammaS binding
Measurement: EC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 292.46, ALogP 4.55, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha1beta2gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): c1ccc(Cc2nc3c(N4CCNCC4)cccc3[nH]2)cc1
InChIKey: YTVICZASURPPDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 292.39, ALogP 2.56, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): CC(C)C(C)Nc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1
InChIKey: KQRFHCIRRCQGSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.47, ALogP 5.95, HBA 4, HBD 1, PSA 50.7, QED 0.46
Compound (SMILES): CC(C)[C@@H](C)Nc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1
InChIKey: KQRFHCIRRCQGSO-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.47, ALogP 5.95, HBA 4, HBD 1, PSA 50.7, QED 0.46
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(CCc2nnn[nH]2)cc1
InChIKey: XRJURZNPGYDGTB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 490.62, ALogP 5.2, HBA 7, HBD 1, PSA 90.1, QED 0.32
Compound (SMILES): CC(C)[C@H](C)Nc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1
InChIKey: KQRFHCIRRCQGSO-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.47, ALogP 5.95, HBA 4, HBD 1, PSA 50.7, QED 0.46
Compound (SMILES): CC(C)C(C)Nc1cc(-c2nc3cc(Cl)c(Cl)cc3nc2-c2ccc(F)cc2)ccn1
InChIKey: JGGZJXBRRUTWRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 455.36, ALogP 7.26, HBA 4, HBD 1, PSA 50.7, QED 0.34
Compound (SMILES): CCC(C)Nc1cc(-c2nc3cc(C)c(C)cc3nc2-c2ccc(F)cc2)ccn1
InChIKey: GAMWRQZPJNPVPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.5, ALogP 6.33, HBA 4, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): CN1CCN(c2cccc3[nH]c(C(=O)c4ccccc4)nc23)CC1
InChIKey: HKKDOFOWGCCUNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 320.4, ALogP 2.55, HBA 4, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): CN1CCN(c2cccc3[nH]c(Cc4ccccc4)nc23)CC1
InChIKey: XNQNBYVDOBUBNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 306.41, ALogP 2.91, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): Cc1cc2nc(-c3ccc(F)cc3)c(-c3ccnc(N[C@H]4CC[C@H](O)CC4)c3)nc2cc1C
InChIKey: GRBKEYMXMJRCDE-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 442.54, ALogP 5.83, HBA 5, HBD 2, PSA 70.93, QED 0.42
Compound (SMILES): O[C@H]1CC[C@H](Nc2cc(-c3nc4cc(Cl)c(Cl)cc4nc3-c3ccc(F)cc3)ccn2)CC1
InChIKey: RKHKZHHDCPWJAP-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 483.37, ALogP 6.52, HBA 5, HBD 2, PSA 70.93, QED 0.35
Compound (SMILES): CCCc1nc2c(C)cccc2n1Cc1ccc(OCC(=O)OCC)cc1
InChIKey: QESIQOCAEDTNEI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 4.29, HBA 5, HBD 0, PSA 53.35, QED 0.56
Compound (SMILES): c1ccc2c(Cc3nc4c(N5CCNCC5)cccc4[nH]3)cccc2c1
InChIKey: QGBIJZJXSDKKSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.45, ALogP 3.72, HBA 3, HBD 2, PSA 43.95, QED 0.6
Compound (SMILES): CCC(C)Nc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1
InChIKey: GOHDKZNWABSQCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 372.45, ALogP 5.71, HBA 4, HBD 1, PSA 50.7, QED 0.49
Compound (SMILES): CCCc1nc2c(C)cccc2n1Cc1ccc(OC(C)(C)C(=O)OCC)cc1
InChIKey: BAPKLCUYMABXMZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 5.07, HBA 5, HBD 0, PSA 53.35, QED 0.5
Compound (SMILES): Fc1ccc(-c2nc3ccccc3nc2-c2ccncc2)cc1
InChIKey: FNBHMLCCTFZWSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 301.32, ALogP 4.5, HBA 3, HBD 0, PSA 38.67, QED 0.55
Compound (SMILES): CC(C)CNc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1
InChIKey: XUHOVTUVLNZHGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 372.45, ALogP 5.57, HBA 4, HBD 1, PSA 50.7, QED 0.5
Compound (SMILES): O[C@H]1CC[C@H](Nc2cc(-c3nc4ccccc4nc3-c3ccc(F)cc3)ccn2)CC1
InChIKey: PTMUCXXRIKGRQL-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.48, ALogP 5.21, HBA 5, HBD 2, PSA 70.93, QED 0.48
Compound (SMILES): Cc1cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC(C)C)c3)nc2cc1C
InChIKey: RCSMCRJAAHLMIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.47, ALogP 5.94, HBA 4, HBD 1, PSA 50.7, QED 0.47
Compound (SMILES): CCCc1nc2c(C)cccc2n1Cc1ccc(OCc2nnn[nH]2)cc1
InChIKey: XQAKOARCTOTCPM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane
Measurement: Ki = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.44, ALogP 3.44, HBA 6, HBD 1, PSA 81.51, QED 0.54
Compound (SMILES): O=C(c1nc2c(N3CCNCC3)cccc2[nH]1)c1cccc2ccccc12
InChIKey: YOHBTWUHPBXBAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.43, ALogP 3.36, HBA 4, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): CN1CCN(c2cccc3[nH]c(C(=O)c4cccc5ccccc45)nc23)CC1
InChIKey: RWYIFLFDQKYUEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.46, ALogP 3.7, HBA 4, HBD 1, PSA 52.23, QED 0.56
Compound (SMILES): CC(Nc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: YIBRZORKBYKTCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 420.49, ALogP 6.67, HBA 4, HBD 1, PSA 50.7, QED 0.34
Compound (SMILES): Fc1ccc(-c2nc3ncccc3nc2-c2ccncc2)cc1
InChIKey: VLRSYDRGEXCRIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 302.31, ALogP 3.89, HBA 4, HBD 0, PSA 51.56, QED 0.56
Compound (SMILES): CN1CCN(c2cccc3[nH]c(C(=O)c4ccc5ccccc5c4)nc23)CC1
InChIKey: PTBOVUSHOQDOMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.46, ALogP 3.7, HBA 4, HBD 1, PSA 52.23, QED 0.56
Compound (SMILES): Cc1cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccccc4)c3)nc2cc1C
InChIKey: BECHDJHGYHTPMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.52, ALogP 6.73, HBA 4, HBD 1, PSA 50.7, QED 0.33
Compound (SMILES): CC(C)Nc1cc(-c2nc3cc(Cl)c(Cl)cc3nc2-c2ccc(F)cc2)ccn1
InChIKey: YBHHLYSIOSEZEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 427.31, ALogP 6.63, HBA 4, HBD 1, PSA 50.7, QED 0.4
Compound (SMILES): CC(C)Nc1cc(-c2nc3cccnc3nc2-c2ccc(F)cc2)ccn1
InChIKey: WFYZCSNCAWYAKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 359.41, ALogP 4.71, HBA 5, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): CC(C)Nc1cc(-c2nc3ncccc3nc2-c2ccc(F)cc2)ccn1
InChIKey: VVJCNCKPSAOYIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 359.41, ALogP 4.71, HBA 5, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): CCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(C)C(=O)OCC)cc1
InChIKey: RHOXCIRSLNCATM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.57, ALogP 5.51, HBA 5, HBD 0, PSA 53.35, QED 0.4
Compound (SMILES): CCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)OCC)cc1
InChIKey: JLNDFPWHZBHHAB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.64, ALogP 6.32, HBA 6, HBD 0, PSA 62.58, QED 0.21
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)OCC)cc1
InChIKey: HMIBJCMIYOKVEY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane
Measurement: Ki = 2534 nM (pChEMBL 5.599999904632568)
Descriptors: MW 630.79, ALogP 7.87, HBA 8, HBD 0, PSA 80.4, QED 0.12
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: SPTWGXGKKOOKGJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane
Measurement: Ki = 2226 nM (pChEMBL 5.650000095367432)
Descriptors: MW 602.74, ALogP 7.39, HBA 7, HBD 1, PSA 91.4, QED 0.16
Compound (SMILES): CN1CCN(c2cccc3[nH]c(Cc4cccc5ccccc45)nc23)CC1
InChIKey: DZCOFFSCUNYLGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 36.22 nM (pChEMBL 7.440000057220459)
Descriptors: MW 356.47, ALogP 4.06, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): c1ccc2cc(Cc3nc4c(N5CCNCC5)cccc4[nH]3)ccc2c1
InChIKey: LUCKOIPIDNSDGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 342.45, ALogP 3.72, HBA 3, HBD 2, PSA 43.95, QED 0.6
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1CCOc1ccc(CCc2nnn[nH]2)cc1
InChIKey: GETOWFJENOAKTJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]SI-Ang2 from AT1 receptor in Sprague-Dawley rat liver membrane
Measurement: Ki = 1618 nM (pChEMBL 5.789999961853027)
Descriptors: MW 520.64, ALogP 5.23, HBA 8, HBD 1, PSA 99.33, QED 0.27
Compound (SMILES): Cc1cc2nc(-c3ccncc3)c(-c3ccc(F)cc3)nc2cc1C
InChIKey: ZKLLZEMFPXOTMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 329.38, ALogP 5.11, HBA 3, HBD 0, PSA 38.67, QED 0.51
Compound (SMILES): C[C@@H](Nc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: YIBRZORKBYKTCE-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 420.49, ALogP 6.67, HBA 4, HBD 1, PSA 50.7, QED 0.34
Compound (SMILES): CN1CCN(c2ccc3[nH]c(C(=O)c4ccccc4)nc3c2)CC1
InChIKey: ROBSAPBLDQSRBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 320.4, ALogP 2.55, HBA 4, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): c1ccc(Cc2nc3cc(N4CCNCC4)ccc3[nH]2)cc1
InChIKey: AQDOKZUTZTUMSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 292.39, ALogP 2.56, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): COc1ccc2nc(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1
InChIKey: OFWVESOEQMMFAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.35, ALogP 4.51, HBA 4, HBD 0, PSA 47.9, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1nc2c(N3CCNCC3)cccc2[nH]1
InChIKey: FZBMMXWYKQENCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 306.37, ALogP 2.2, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): CN1CCN(c2ccc3[nH]c(Cc4ccccc4)nc3c2)CC1
InChIKey: QSRZOCWYBAMMSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 2.91, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): C[C@H](Nc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: YIBRZORKBYKTCE-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated ATF2 phosphorylation in presence of ATP
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 420.49, ALogP 6.67, HBA 4, HBD 1, PSA 50.7, QED 0.34
Compound (SMILES): c1ccc2c(Cc3nc4cc(N5CCNCC5)ccc4[nH]3)cccc2c1
InChIKey: ZAPRICXOFXFLFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.45, ALogP 3.72, HBA 3, HBD 2, PSA 43.95, QED 0.6
Compound (SMILES): CN1CCN(c2ccc3[nH]c(C(=O)c4cccc5ccccc45)nc3c2)CC1
InChIKey: DJDWNLPZBBYTNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.46, ALogP 3.7, HBA 4, HBD 1, PSA 52.23, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3[nH]c(Cc4cccc5ccccc45)nc3c2)CC1
InChIKey: MCABVSJBYCADRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.47, ALogP 4.06, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): CN1CCN(c2ccc3[nH]c(C(=O)c4ccc5ccccc5c4)nc3c2)CC1
InChIKey: VQCQZUUOIGMHEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.46, ALogP 3.7, HBA 4, HBD 1, PSA 52.23, QED 0.56
Compound (SMILES): c1ccc2cc(Cc3nc4cc(N5CCNCC5)ccc4[nH]3)ccc2c1
InChIKey: LVIVSXZSQFOYOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.45, ALogP 3.72, HBA 3, HBD 2, PSA 43.95, QED 0.6
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2cc(-c3cccs3)on2)cn1
InChIKey: GEVLBWGIVGGVHL-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.43, ALogP 4.21, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2
InChIKey: BADRXCZZUGMXDN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.32, ALogP 3, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2C1=O
InChIKey: HAVBXXSEEKCGAT-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 11639 nM (pChEMBL 4.929999828338623)
Descriptors: MW 368.39, ALogP 2.31, HBA 5, HBD 1, PSA 77.1, QED 0.88
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KNXVLQFHABMUAV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.79, ALogP 1.8, HBA 5, HBD 2, PSA 118.41, QED 0.59
Compound (SMILES): c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIKey: WBVHPGIBBFVLKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.37, ALogP 3.8, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): C/C(Cl)=C/Cc1c(C)nc2c(ccc3ccccc32)c1O
InChIKey: LZGLSNOSGGDQJB-XFFZJAGNSA-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 297.79, ALogP 5.09, HBA 2, HBD 1, PSA 33.12, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2Sc2ccc(F)cc2)cc1OC
InChIKey: CTVWIVNUGCNAIM-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 586.75, ALogP 5.63, HBA 6, HBD 1, PSA 84.94, QED 0.33
Compound (SMILES): O=C(COc1ccccc1)Nc1nccs1
InChIKey: QNBZNRVJFQWVPB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 234.28, ALogP 2.16, HBA 4, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): C=CCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: IDWNGYCBOHLITE-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 306.39, ALogP 1.78, HBA 4, HBD 1, PSA 61.65, QED 0.4
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4cc(C)ccc4C)ncnc32)cc1
InChIKey: KEJLFKFXGPPPCZ-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.62, ALogP 7.4, HBA 5, HBD 0, PSA 39.94, QED 0.19
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)cc1Cl
InChIKey: PCRCXRXHWCAXEK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 513.98, ALogP 1.62, HBA 8, HBD 2, PSA 114.79, QED 0.42
Compound (SMILES): CCOc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: MATPYEQHJKYWGO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.51, ALogP 3.99, HBA 7, HBD 1, PSA 66.41, QED 0.81
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)C(F)(F)F)c1
InChIKey: RBVBKCBWGNLOKJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 246.19, ALogP 2.15, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): COc1ccc(CN2CC(=O)N(c3ccc(Cl)cc3)C2=S)cc1OC
InChIKey: RBHCFUIZQUMLGP-UHFFFAOYSA-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 376.87, ALogP 3.49, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCCn2c(=S)[nH]c3ccsc3c2=O)CC1
InChIKey: DZCKCVPKNNUAHS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 424.55, ALogP 2.59, HBA 7, HBD 1, PSA 87.64, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(c2ccccc2)N3)cc1
InChIKey: FPCLLDZYBDMZBB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of beta-arrestin2 recruitment to human S1PR1 expressed in CHOK1 cells after 2 hrs by beta-galactosidase assay
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.53, ALogP 4.44, HBA 6, HBD 2, PSA 88.91, QED 0.48
Compound (SMILES): Cc1nn(-c2cc(N3CCOCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12
InChIKey: JMWBBLCSAAETQR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.38, ALogP 2.44, HBA 7, HBD 0, PSA 90.5, QED 0.52
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccccc1[N+](=O)[O-]
InChIKey: RSBMGKIXOCWGII-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.2, ALogP 3.24, HBA 6, HBD 1, PSA 113.64, QED 0.6
Compound (SMILES): Cc1noc(-c2ccc(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: JUVYRYASMYFMMX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Malachite Green ATPase assay: Chemicals are of the highest purity commercially available and all aqueous solutions are made up in AR water. Because of the need to minimise contamination with inorganic phosphate, precautions should be taken with solutions and apparatus used in the assays. Glassware and pH meters are rinsed with double distilled or deionised water before use and, wherever possible, plastic ware should be used.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.32, ALogP 3.5, HBA 6, HBD 2, PSA 84.95, QED 0.75
Compound (SMILES): CCCc1c(C)nc2ccc(Br)cc2c1O
InChIKey: PKWCSGIFKDUSFR-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 280.17, ALogP 3.96, HBA 2, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): CCCN(CCC)CCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-].Cl
InChIKey: FWDNHCAAZNKEGV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.53, ALogP 4.78, HBA 6, HBD 2, PSA 96.74, QED 0.27
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: GONCPXNUBXWDEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.38, ALogP 1.4, HBA 5, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): Oc1cccc2ccc[n+](CC(O)Cn3c4ccccc4c4ccccc43)c12.[Cl-]
InChIKey: LBTOQFFRGMMKRY-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 369.44, ALogP 4, HBA 3, HBD 2, PSA 49.27, QED 0.47
Compound (SMILES): CSc1ccc(/C=C/C(=O)NC(=O)c2ccccc2O)cc1
InChIKey: RJNQFQUPEYSAQY-DHZHZOJOSA-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 313.38, ALogP 3.08, HBA 4, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): Oc1c2c(nc3cc(-c4ccc(Br)cc4)nn13)CCCC2
InChIKey: KCJYNDIIYUOJAI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.21, ALogP 3.74, HBA 4, HBD 1, PSA 50.42, QED 0.73
Compound (SMILES): Cc1nc(NC(=N)N)nc2ccccc12
InChIKey: ONQKSKDLYYDFLL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.23, ALogP 1.24, HBA 3, HBD 3, PSA 87.68, QED 0.48
Compound (SMILES): CCCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: BMKGPFYHMVCWLJ-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.49, ALogP 2.91, HBA 6, HBD 2, PSA 92.25, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2c1cc(O)c1ccccc12
InChIKey: NMBZINJRGOLNHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.3, ALogP 3.51, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc([N+](=O)[O-])o1
InChIKey: MPBUAFFRHLZTER-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.29, ALogP 4.39, HBA 6, HBD 1, PSA 111.41, QED 0.42
Compound (SMILES): Cc1ccc(Nc2cc(C)nc(NCc3ccccc3)n2)cc1
InChIKey: VFSDCNHNLSFZJR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.4, ALogP 4.45, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): Cc1ccc(-c2noc(C3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)n2)o1
InChIKey: VTEZXEPLLSQBGT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.4, ALogP 3.92, HBA 6, HBD 1, PSA 108.19, QED 0.74
Compound (SMILES): Cc1ccc2nc(Nc3ncc4c(n3)CC(C)(C)CC4=O)nc(C)c2c1
InChIKey: IIBLTCQPIQYFIA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.42, ALogP 3.94, HBA 6, HBD 1, PSA 80.66, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)c1
InChIKey: YKIZOJRHWXVMPE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 518.6, ALogP 2.77, HBA 9, HBD 1, PSA 109.66, QED 0.42
Compound (SMILES): Nc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]
InChIKey: ANRHNWWPFJCPAZ-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau protein aggregation (unknown origin) at 5:1 compound to protein concentration by Western blot analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 228.3, ALogP 2.9, HBA 3, HBD 2, PSA 64.93, QED 0.35
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: GFDLOQVUVBBATG-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 356.43, ALogP 4.99, HBA 5, HBD 2, PSA 59.07, QED 0.51
Compound (SMILES): CCN1CCN(c2c(C(=O)c3ccccc3)cnc3cc(OC)c(OC)cc23)CC1
InChIKey: AQPNTDLFSJHABR-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 405.5, ALogP 3.62, HBA 6, HBD 0, PSA 54.9, QED 0.58
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccccc3F)C12
InChIKey: ZZVXVMRMJNDKKA-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 359.43, ALogP 5.61, HBA 3, HBD 0, PSA 29.43, QED 0.57
Compound (SMILES): CN1C=C(c2ccc3ccccc3n2)C(c2c[nH]c3ccccc23)c2ccccc21
InChIKey: NUSKKJAEDSKKNC-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 387.49, ALogP 6.34, HBA 2, HBD 1, PSA 31.92, QED 0.38
Compound (SMILES): CC(C)C(=O)NC(Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIKey: BYVXWMQHTXJVAW-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 354.62, ALogP 3.48, HBA 4, HBD 2, PSA 84.27, QED 0.37
Compound (SMILES): N#Cc1c2c(c(N3CCN(c4ccccn4)CC3)n3c1nc1ccccc13)CCC2
InChIKey: NWVQUFAQDNECJJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.48, ALogP 3.57, HBA 6, HBD 0, PSA 60.46, QED 0.52
Compound (SMILES): Br.CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(C)c(C)c3)n2)cc1
InChIKey: BXKPADFLSVTXRU-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 415.58, ALogP 5.2, HBA 5, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(Nc2ccccc2)c([N+](=O)[O-])c1
InChIKey: GGNFTBUSSNQONZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.12, ALogP 4.01, HBA 5, HBD 1, PSA 98.31, QED 0.67
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C(=O)O)c5)cc4C3=O)cc2)c1
InChIKey: FORJYIUWZMPOFL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 549.5, ALogP 4.39, HBA 6, HBD 4, PSA 170.18, QED 0.25
Compound (SMILES): CCCc1c(CC)c(=N)c2ccccc2n1C
InChIKey: JAPBALWUJAIERZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 228.34, ALogP 3.17, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccco3)cc2)CC1
InChIKey: QNYLUDDTSQMOHF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.45, ALogP 2.63, HBA 4, HBD 1, PSA 79.62, QED 0.89