lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](C(C)(C)O)C4)CC3)nc2cc1Cl
InChIKey: MFZBMGMZVDXMEK-IRXDYDNUSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 433.98, ALogP 4.45, HBA 5, HBD 2, PSA 78.6, QED 0.74
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(C(F)(F)F)cc3o2)CC1
InChIKey: XBOPOFUFNFYKFG-JSGCOSHPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 459.9, ALogP 4.38, HBA 5, HBD 2, PSA 78.6, QED 0.71
Compound (SMILES): CC(C)(O)[C@H]1CCC[C@H](NC(=O)C2CCN(c3nc4cc(Cl)c(C(F)(F)F)cc4o3)CC2)C1
InChIKey: QJXIELVSPWEUAM-GJZGRUSLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 487.95, ALogP 5.16, HBA 5, HBD 2, PSA 78.6, QED 0.62
Compound (SMILES): CC(C)(F)[C@H]1CCC[C@H](NC(=O)C2CCN(c3nc4cc(Cl)c(C(F)(F)F)cc4o3)CC2)C1
InChIKey: ZUGHCNHZYKGZLL-GJZGRUSLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 489.94, ALogP 6.14, HBA 4, HBD 1, PSA 58.37, QED 0.52
Compound (SMILES): CS(=O)(=O)[C@H]1CCC[C@H](NC(=O)C2CCN(c3nc4cc(Cl)c(C(F)(F)F)cc4o3)CC2)C1
InChIKey: FMAGATUTZLUUSE-KBPBESRZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 507.96, ALogP 4.19, HBA 6, HBD 1, PSA 92.51, QED 0.67
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4ccc(Cl)cc4)cc3o2)CC1
InChIKey: CPDNPVKDQXLYHO-JXFKEZNVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.44, ALogP 5.69, HBA 5, HBD 2, PSA 78.6, QED 0.47
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: XGTHAEXXXYCROO-BBRMVZONSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): O=C(N[C@H]1CCC[C@@H](CO)C1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: XGTHAEXXXYCROO-CJNGLKHVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): CC(C)(O)[C@H]1CCC[C@H](NC(=O)C2CCN(c3nc4cc(Cl)ccc4o3)CC2)C1
InChIKey: NKBHDPKFEWOGMY-RDJZCZTQSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.95, ALogP 4.14, HBA 5, HBD 2, PSA 78.6, QED 0.78
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@@H](CO)CC4)CC3)nc2cc1Cl
InChIKey: MUGVMTZRVAZLMI-FZNQNYSPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.93, ALogP 3.67, HBA 5, HBD 2, PSA 78.6, QED 0.81
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2cc1Cl
InChIKey: BVUIHNKCEFPMBL-HOCLYGCPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.93, ALogP 3.67, HBA 5, HBD 2, PSA 78.6, QED 0.81
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@](C)(O)CC4)CC3)nc2cc1Cl
InChIKey: MZIWINCKCKSBFB-WEHONNDLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 405.93, ALogP 3.82, HBA 5, HBD 2, PSA 78.6, QED 0.81
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@@](C)(O)CC4)CC3)nc2cc1Cl
InChIKey: MZIWINCKCKSBFB-GGYDESQDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 405.93, ALogP 3.82, HBA 5, HBD 2, PSA 78.6, QED 0.81
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc2ccccc2c1
InChIKey: PMNCGPKTYMEYRZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of human recombinant HER-3 cytoplasmic domain (665 to 1339) autophosphorylation after 1 hr
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 400.33, ALogP 5.54, HBA 2, HBD 1, PSA 41.62, QED 0.57
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: JQWZMXNLCJLCOJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 348.45, ALogP 6.2, HBA 2, HBD 0, PSA 15.6, QED 0.43
Compound (SMILES): Fc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: YOWWEQRTMDLMLL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.44, ALogP 6.33, HBA 2, HBD 0, PSA 15.6, QED 0.41
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: NCIQGHZNVPEPHS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 382.89, ALogP 6.85, HBA 2, HBD 0, PSA 15.6, QED 0.38
Compound (SMILES): Brc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: WRQKYTMPGPMLPI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 427.35, ALogP 6.96, HBA 2, HBD 0, PSA 15.6, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: UGQFOLZMNOEWLQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of human recombinant HER-3 cytoplasmic domain (665 to 1339) autophosphorylation after 1 hr
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.48, ALogP 6.2, HBA 3, HBD 0, PSA 24.83, QED 0.42
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: KURMNYSHIPGJRW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.48, ALogP 6.5, HBA 2, HBD 0, PSA 15.6, QED 0.41
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1Cl
InChIKey: LGGXKYNJQDCCPN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.34, ALogP 7.5, HBA 2, HBD 0, PSA 15.6, QED 0.34
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: WCVWWGMNEYDXSB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.45, ALogP 6.2, HBA 2, HBD 0, PSA 15.6, QED 0.43
Compound (SMILES): Fc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: HZSFWOABFOFUGI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.44, ALogP 6.33, HBA 2, HBD 0, PSA 15.6, QED 0.41
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: XYMFZAWLOAIXSJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 382.89, ALogP 6.85, HBA 2, HBD 0, PSA 15.6, QED 0.38
Compound (SMILES): Brc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: ZFTKFOAKOQEOAJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.35, ALogP 6.96, HBA 2, HBD 0, PSA 15.6, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: ARTXCXRRTXRAOJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 378.48, ALogP 6.2, HBA 3, HBD 0, PSA 24.83, QED 0.42
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: MDZUGYWTXFSAGX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of human recombinant HER-3 cytoplasmic domain (665 to 1339) autophosphorylation after 1 hr
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 362.48, ALogP 6.5, HBA 2, HBD 0, PSA 15.6, QED 0.41
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1Cl
InChIKey: PWQAYVPGWSRNKH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of human recombinant HER-3 cytoplasmic domain (665 to 1339) autophosphorylation after 1 hr
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.34, ALogP 7.5, HBA 2, HBD 0, PSA 15.6, QED 0.34
Compound (SMILES): NC(=S)N1N=C(c2ccccc2)CC1c1cccc2ccccc12
InChIKey: IPBTVEGUKBCCDA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 331.44, ALogP 4.23, HBA 2, HBD 1, PSA 41.62, QED 0.71
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)CC1c1cccc2ccccc12
InChIKey: NPKZOJCZCANPQC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 349.43, ALogP 4.37, HBA 2, HBD 1, PSA 41.62, QED 0.7
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1cccc2ccccc12
InChIKey: MXWHQDKBDRIKNI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.89, ALogP 4.89, HBA 2, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): NC(=S)N1N=C(c2ccc(Br)cc2)CC1c1cccc2ccccc12
InChIKey: RDNWDRUSXRDQOG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 410.34, ALogP 5, HBA 2, HBD 1, PSA 41.62, QED 0.61
Compound (SMILES): COc1ccc(C2=NN(C(N)=S)C(c3cccc4ccccc34)C2)cc1
InChIKey: AXCWTPZBNBDGJR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of human recombinant HER-3 cytoplasmic domain (665 to 1339) autophosphorylation after 1 hr
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 361.47, ALogP 4.24, HBA 3, HBD 1, PSA 50.85, QED 0.71
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3cccc4ccccc34)C2)cc1
InChIKey: WFADQLXGYLZEED-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 345.47, ALogP 4.54, HBA 2, HBD 1, PSA 41.62, QED 0.69
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1cccc2ccccc12
InChIKey: DURYAAKIQVDWGP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 400.33, ALogP 5.54, HBA 2, HBD 1, PSA 41.62, QED 0.57
Compound (SMILES): NC(=S)N1N=C(c2ccccc2)CC1c1ccc2ccccc2c1
InChIKey: IRZMVHVAKKIUEZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 331.44, ALogP 4.23, HBA 2, HBD 1, PSA 41.62, QED 0.71
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)CC1c1ccc2ccccc2c1
InChIKey: XFEHHJQRPUGUMO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 349.43, ALogP 4.37, HBA 2, HBD 1, PSA 41.62, QED 0.7
Compound (SMILES): O=C1N=C2C(C(=O)N=C3SC([N+](=O)[O-])=CN32)C(c2ccccc2C(F)(F)F)N1
InChIKey: GFRNAZBSDIYTIO-UHFFFAOYSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis CysK1 using O-acetyl-L-serine as substrate assessed as L-cycteine formation after 5 mins by spectrophotometric analysis
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 411.32, ALogP 2.51, HBA 6, HBD 1, PSA 117.27, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: OYZFXMLOPVDLIH-XEQYVGRISA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis CysK1 using O-acetyl-L-serine as substrate assessed as L-cycteine formation after 5 mins by spectrophotometric analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 480.52, ALogP -1.39, HBA 7, HBD 7, PSA 208.15, QED 0.17
Compound (SMILES): O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)NC(c3ccccc3[N+](=O)[O-])C12
InChIKey: RVERFGZZMHNBPW-UHFFFAOYSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis CysK1 using O-acetyl-L-serine as substrate assessed as L-cycteine formation after 5 mins by spectrophotometric analysis
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.39, ALogP 1.56, HBA 8, HBD 1, PSA 143.34, QED 0.45
Compound (SMILES): COc1ccc(C2NC(=S)N=C3C2C(=O)N=C2SC([N+](=O)[O-])=CN23)cc1
InChIKey: DFGZKLAERVXZDO-UHFFFAOYSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis CysK1 using O-acetyl-L-serine as substrate assessed as L-cycteine formation after 5 mins by spectrophotometric analysis
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 389.42, ALogP 1.66, HBA 7, HBD 1, PSA 109.43, QED 0.47
Compound (SMILES): O=C(CNc1c(Nc2ccc3nnsc3c2)c(=O)c1=O)c1ccccc1
InChIKey: WCFGDENFMNWOTK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.39, ALogP 2.33, HBA 8, HBD 2, PSA 101.05, QED 0.4
Compound (SMILES): N#C/N=C(\NCCC1CCCCC1)Nc1ccc2nnsc2c1
InChIKey: GKIBNSAQKNKDHB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.45, ALogP 3.5, HBA 5, HBD 2, PSA 85.99, QED 0.51
Compound (SMILES): c1cc2nnsc2cc1Nc1nnc(CCC2CCCCC2)[nH]1
InChIKey: KFGDAQAPDNLONG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.45, ALogP 4.07, HBA 6, HBD 2, PSA 79.38, QED 0.74
Compound (SMILES): O=C(NCCC1CCOCC1)Nc1ccc2nnsc2c1
InChIKey: MWKAFWOLSRTBHM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 306.39, ALogP 2.63, HBA 5, HBD 2, PSA 76.14, QED 0.91
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccc2nnsc2c1
InChIKey: IZQNCGATJUWOCN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 305.41, ALogP 2.3, HBA 5, HBD 2, PSA 70.15, QED 0.91
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc2nnsc2c1
InChIKey: QJEGCMDTWMZGLV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 1.14, HBA 6, HBD 2, PSA 79.38, QED 0.89
Compound (SMILES): O=C(NCCCN1CCOCC1)Nc1ccc2nnsc2c1
InChIKey: CFHVOBXPZOWQMW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.41, ALogP 1.54, HBA 6, HBD 2, PSA 79.38, QED 0.82
Compound (SMILES): O=C(NCCN1CCCC1)Nc1ccc2nnsc2c1
InChIKey: UYFQNURCFMPTLR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 1.91, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): O=C(NCC1CCCCC1)Nc1ccc2nnsc2c1
InChIKey: IXDMDLUUUJFRQB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.39, ALogP 3.39, HBA 4, HBD 2, PSA 66.91, QED 0.91
Compound (SMILES): CCNC(=O)Nc1ccc2nnsc2c1
InChIKey: RGYZVXSFBUIYCU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 222.27, ALogP 1.83, HBA 4, HBD 2, PSA 66.91, QED 0.81
Compound (SMILES): CC(C)(C)CCNC(=O)Nc1ccc2nnsc2c1
InChIKey: OEXAIPINPHHBGK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.38, ALogP 3.25, HBA 4, HBD 2, PSA 66.91, QED 0.91
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2nnsc2c1
InChIKey: JCQQUJWXFZSYQT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 2, PSA 66.91, QED 0.78
Compound (SMILES): O=C(NCc1ccccn1)Nc1ccc2nnsc2c1
InChIKey: JMKLDYHWEXOMBB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 285.33, ALogP 2.41, HBA 5, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc2nnsc2c1
InChIKey: JZNYLPMJOZJWIH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 285.33, ALogP 2.41, HBA 5, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc2nnsc2c1
InChIKey: YOKUCMDSRDGHJP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.33, ALogP 2.41, HBA 5, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): CN(C)c1ccc(CNC(=O)Nc2ccc3nnsc3c2)cc1
InChIKey: PXLODNLORBHSPY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 327.41, ALogP 3.08, HBA 5, HBD 2, PSA 70.15, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc3nnsc3c2)cc1
InChIKey: LVTXSBYDYXTBMR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 3.02, HBA 5, HBD 2, PSA 76.14, QED 0.78
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)Nc1ccc2nnsc2c1
InChIKey: MZHFHMGPICMHKO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 329.34, ALogP 2.92, HBA 6, HBD 2, PSA 110.05, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)Nc2ccc3nnsc3c2)cc1
InChIKey: YEZPZAFPCATEAS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.44, ALogP 2.42, HBA 6, HBD 2, PSA 101.05, QED 0.74
Compound (SMILES): N#Cc1ccc(CNC(=O)Nc2ccc3nnsc3c2)cc1
InChIKey: IXDCMCYBIRXYCO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 309.35, ALogP 2.88, HBA 5, HBD 2, PSA 90.7, QED 0.78
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1ccc2nnsc2c1
InChIKey: ATXCPNPLXNRLKB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 352.34, ALogP 4.03, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(NCc1ccc(F)cc1)Nc1ccc2nnsc2c1
InChIKey: MXXVLPJIRFWSRP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.33, ALogP 3.15, HBA 4, HBD 2, PSA 66.91, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)Nc1ccc2nnsc2c1
InChIKey: UMOIELMKDITGRN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 352.34, ALogP 4.03, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(NCC(=O)c1ccccc1)Nc1ccc2nnsc2c1
InChIKey: PKHSKYFMULMNOC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using histone H3 (1 to 25) as substrate after 0.25 hrs by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 312.35, ALogP 2.7, HBA 5, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): O=C(NCCCc1ccc(F)cc1)Nc1ccc2nnsc2c1
InChIKey: SGRAMOBGNDUOPN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.39, ALogP 3.58, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): O=C(NCCC1CCNCC1)Nc1ccc2nnsc2c1
InChIKey: RFXWGGMEQRVEMR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.41, ALogP 2.2, HBA 5, HBD 3, PSA 78.94, QED 0.81
Compound (SMILES): N[C@H]1CC[C@@H](CCNC(=O)Nc2ccc3nnsc3c2)CC1
InChIKey: ZXNNOGHVAGRTBY-PHIMTYICSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 319.43, ALogP 2.72, HBA 5, HBD 3, PSA 92.93, QED 0.81
Compound (SMILES): N[C@H]1CC[C@H](CCNC(=O)Nc2ccc3nnsc3c2)CC1
InChIKey: ZXNNOGHVAGRTBY-XYPYZODXSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 2.72, HBA 5, HBD 3, PSA 92.93, QED 0.81
Compound (SMILES): N[C@H]1CC[C@H](CCCNC(=O)Nc2ccc3nnsc3c2)CC1
InChIKey: YAJXXTKUZFMGHV-HAQNSBGRSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 333.46, ALogP 3.11, HBA 5, HBD 3, PSA 92.93, QED 0.73
Compound (SMILES): O=C(NCCCC1CCNCC1)Nc1ccc2nnsc2c1
InChIKey: PUVFTASIFRJXRN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 319.43, ALogP 2.59, HBA 5, HBD 3, PSA 78.94, QED 0.74
Compound (SMILES): NC(CNC(=O)Nc1ccc2nnsc2c1)c1ccccc1
InChIKey: OKICSQNGXCYUJC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 313.39, ALogP 2.51, HBA 5, HBD 3, PSA 92.93, QED 0.69
Compound (SMILES): O=C(NCC(O)c1ccccc1)Nc1ccc2nnsc2c1
InChIKey: NNNVEMUGVAIONS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 314.37, ALogP 2.55, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): O=C(NCC(F)(F)c1ccccc1)Nc1ccc2nnsc2c1
InChIKey: QEUAYHHEOAQERP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.35, ALogP 3.6, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(NCC(O)c1ccc(F)cc1)Nc1ccc2nnsc2c1
InChIKey: PEDNTAFPHGHTMA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 332.36, ALogP 2.69, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): O=C(NCC(O)c1ccccc1F)Nc1ccc2nnsc2c1
InChIKey: IXINIROZUDTYLS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 332.36, ALogP 2.69, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): O=C(NCC(O)C1CCCCC1)Nc1ccc2nnsc2c1
InChIKey: FHGYXIVVHQVKKI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 320.42, ALogP 2.75, HBA 5, HBD 3, PSA 87.14, QED 0.81
Compound (SMILES): O=C(NCC(=O)C1CCCCC1)Nc1ccc2nnsc2c1
InChIKey: WSDIXSOOWYIDBF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 318.4, ALogP 2.96, HBA 5, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): O=C(NCC(=O)c1ccc(F)cc1)Nc1ccc2nnsc2c1
InChIKey: KVBTYVNUZVRYQA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.34, ALogP 2.83, HBA 5, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): O=C(NCC(=O)N1CCCCC1)Nc1ccc2nnsc2c1
InChIKey: MYTRGTBDVGKKRO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 319.39, ALogP 1.83, HBA 5, HBD 2, PSA 87.22, QED 0.9
Compound (SMILES): Cc1ccc(CCCOCc2cccc(COCCCc3ccc(C)cc3)[n+]2C)cc1
InChIKey: JTUWRKGNMXWOFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG K+ channel expressed in HEK293 cells after 15 mins by patch clamp assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 418.6, ALogP 5.43, HBA 2, HBD 0, PSA 22.34, QED 0.29
Compound (SMILES): Cc1ccc(C#CCOCc2cccc(COCC#Cc3ccc(C)cc3)[n+]2C)cc1
InChIKey: YTSAZXIMKZVEEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG K+ channel expressed in HEK293 cells after 15 mins by patch clamp assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 410.54, ALogP 4.26, HBA 2, HBD 0, PSA 22.34, QED 0.34
Compound (SMILES): Cc1ccc(C#Cc2cccc(C#Cc3ccc(C)cc3)[n+]2C)cc1
InChIKey: SVVLOFWADNKQSP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 322.43, ALogP 3.93, HBA 0, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): Cc1ccc(OCC#Cc2cccc(C#CCOc3ccc(C)cc3)[n+]2C)cc1
InChIKey: NZXMAAMICMQPLK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.48, ALogP 3.99, HBA 2, HBD 0, PSA 22.34, QED 0.5
Compound (SMILES): Cc1ccc(CCOCC#Cc2cccc(C#CCOCCc3ccc(C)cc3)[n+]2C)cc1
InChIKey: QBLIMPFEPKNFGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 14426 nM (pChEMBL 4.840000152587891)
Descriptors: MW 438.59, ALogP 4.35, HBA 2, HBD 0, PSA 22.34, QED 0.3
Compound (SMILES): Cc1ccc(CCc2cccc(CCc3ccc(C)cc3)[n+]2C)cc1
InChIKey: RQRXFAFMANJHHT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 330.5, ALogP 4.7, HBA 0, HBD 0, PSA 3.88, QED 0.58
Compound (SMILES): Cc1ccc(OCCCc2cccc(CCCOc3ccc(C)cc3)[n+]2C)cc1
InChIKey: MACYARIICVUAPF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG K+ channel expressed in HEK293 cells after 15 mins by patch clamp assay
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 390.55, ALogP 5.15, HBA 2, HBD 0, PSA 22.34, QED 0.35
Compound (SMILES): Cc1ccc(CCOCCCc2cccc(CCCOCCc3ccc(C)cc3)[n+]2C)cc1
InChIKey: CKCOFHYCXMELMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.66, ALogP 5.51, HBA 2, HBD 0, PSA 22.34, QED 0.24
Compound (SMILES): CCCCCCC#Cc1cccc(C#CCCCCCC)[n+]1C
InChIKey: UIVISUYKTMZTHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 1992 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.51, ALogP 5.15, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): CCCCCCCCc1cccc(CCCCCCCC)[n+]1C
InChIKey: RGJPVXZRANDMOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 318.57, ALogP 6.32, HBA 0, HBD 0, PSA 3.88, QED 0.28
Compound (SMILES): Cc1ccc(OCC#Cc2cccc(CCCOc3ccc(C)cc3)[n+]2C)cc1
InChIKey: XIAMCODMTXDFLW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 2908 nM (pChEMBL 5.539999961853027)
Descriptors: MW 386.52, ALogP 4.57, HBA 2, HBD 0, PSA 22.34, QED 0.34
Compound (SMILES): C[n+]1c(C#Cc2ccccc2)cccc1C#Cc1ccccc1
InChIKey: GMLJYLXXJXHXOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 294.38, ALogP 3.31, HBA 0, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): C[n+]1c(C#CC2CCCCC2)cccc1C#CC1CCCCC1
InChIKey: UZAQXCMNQMXFBY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 306.47, ALogP 4.37, HBA 0, HBD 0, PSA 3.88, QED 0.49
Compound (SMILES): C[n+]1c(C#Cc2ccc(-c3ccccc3)cc2)cccc1C#Cc1ccc(-c2ccccc2)cc1
InChIKey: RTXUCZCQTDIGRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 446.57, ALogP 6.64, HBA 0, HBD 0, PSA 3.88, QED 0.21
Compound (SMILES): COc1ccc(C#Cc2cccc(C#Cc3ccc(OC)cc3)[n+]2C)cc1
InChIKey: VJYQGPSXZTVHCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 354.43, ALogP 3.33, HBA 2, HBD 0, PSA 22.34, QED 0.52
Compound (SMILES): C[n+]1c(C#Cc2ccc(Cl)cc2)cccc1C#Cc1ccc(Cl)cc1
InChIKey: PWNOBYZZNAFJJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 363.27, ALogP 4.62, HBA 0, HBD 0, PSA 3.88, QED 0.41
Compound (SMILES): C[n+]1c(C#Cc2cccc(Cl)c2)cccc1C#Cc1cccc(Cl)c1
InChIKey: OJDDWCMICYINIO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 4019 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.27, ALogP 4.62, HBA 0, HBD 0, PSA 3.88, QED 0.41
Compound (SMILES): C[n+]1c(C#Cc2ccccc2Cl)cccc1C#Cc1ccccc1Cl
InChIKey: BOIUKOPEQHDFKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 3901 nM (pChEMBL 5.409999847412109)
Descriptors: MW 363.27, ALogP 4.62, HBA 0, HBD 0, PSA 3.88, QED 0.41
Compound (SMILES): C[n+]1c(C#CCOc2ccccc2)cccc1C#CCOc1ccccc1
InChIKey: MODPDTZULMQXKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 14014 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.43, ALogP 3.37, HBA 2, HBD 0, PSA 22.34, QED 0.53
Compound (SMILES): Cn1nc(-c2ccccc2)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: RVJQTNFHVCLDTD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 37187.76 nM (pChEMBL 4.429999828338623)
Descriptors: MW 438.49, ALogP 3.4, HBA 9, HBD 1, PSA 122.79, QED 0.49
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(OCc3ccccc3)c(F)c2)c(F)c1
InChIKey: USSDANRDJODCQK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 37350.81 nM (pChEMBL 4.429999828338623)
Descriptors: MW 474.51, ALogP 5.59, HBA 6, HBD 1, PSA 77.52, QED 0.36
Compound (SMILES): Cn1ncc(-c2ccccc2)c1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1C#N
InChIKey: GXFGYTPLIMWCDN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 38707.93 nM (pChEMBL 4.409999847412109)
Descriptors: MW 471.95, ALogP 4.66, HBA 8, HBD 1, PSA 109.9, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccn(Cc3ccc(Cl)cc3)n2)c(F)c1
InChIKey: NOZAMDLVOOCBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 38895.56 nM (pChEMBL 4.409999847412109)
Descriptors: MW 483.91, ALogP 4.31, HBA 8, HBD 1, PSA 99, QED 0.42
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(C(F)(F)F)cn2)cc1C#N
InChIKey: DYQDTPLIGOFYCT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 51003.5 nM (pChEMBL 4.289999961853027)
Descriptors: MW 534.91, ALogP 5.01, HBA 8, HBD 1, PSA 122.79, QED 0.37
Compound (SMILES): Cc1nn(C)c(C)c1Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1
InChIKey: QIPNJPHGCJMBAT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 54000.78 nM (pChEMBL 4.269999980926514)
Descriptors: MW 491.55, ALogP 4.63, HBA 7, HBD 1, PSA 109.9, QED 0.4
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ncncc2-c2ccccc2)c(F)c1
InChIKey: OPFHVXJNRZEVNI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 13931.57 nM (pChEMBL 4.860000133514404)
Descriptors: MW 428.47, ALogP 4.33, HBA 7, HBD 1, PSA 94.07, QED 0.49
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)no1
InChIKey: PWTDISJPMNJBPK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 13999.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.91, ALogP 4.5, HBA 8, HBD 1, PSA 123.04, QED 0.44
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncccc3F)cc2C#N)cc1
InChIKey: HPCCJPPGDLZDBB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 13999.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 531.49, ALogP 5.59, HBA 7, HBD 1, PSA 109.9, QED 0.31