lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccc7cc(S(=O)(=O)O)ccc7c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)c(C)c1
InChIKey: QGRHENJVFUVATO-NIOMPGPNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 870.9, ALogP 9.39, HBA 13, HBD 7, PSA 294.14, QED 0.05
Compound (SMILES): Cc1ccc(C)c(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccc7cc(S(=O)(=O)O)ccc7c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)c1
InChIKey: HIBUYIQEBTTXEI-NIOMPGPNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 870.9, ALogP 9.39, HBA 13, HBD 7, PSA 294.14, QED 0.05
Compound (SMILES): Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(/N=N/c7cccc([N+](=O)[O-])c7)c(N)c6c5O)cc4)cc3)c(O)c2c1
InChIKey: FBKLHMYQPLSMLU-BRGNACHZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 913.88, ALogP 9.13, HBA 18, HBD 7, PSA 372.91, QED 0.02
Compound (SMILES): O=C(Nc1ccc2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(/N=N/c3ccc4cc(S(=O)(=O)O)ccc4c3)c(S(=O)(=O)O)cc2c1
InChIKey: NWOCDYDZTXIFOD-IZRQRQPJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 842.85, ALogP 8.77, HBA 13, HBD 7, PSA 294.14, QED 0.05
Compound (SMILES): COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(/N=N/c5ccc(S(=O)(=O)O)cc5C)c(S(=O)(=O)O)cc4c3)ccc2c1O
InChIKey: RQOXTBNOVJMAHF-QYGUTFKISA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 836.84, ALogP 7.94, HBA 14, HBD 7, PSA 303.37, QED 0.05
Compound (SMILES): Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc([N+](=O)[O-])cc5)c(N)c4c3O)cc2)cc1
InChIKey: MUGJLOWWFNUDLJ-YLAOTLCCSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 913.88, ALogP 9.13, HBA 18, HBD 7, PSA 372.91, QED 0.02
Compound (SMILES): Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)O)cc3)C=C2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)cc(S(=O)(=O)O)c1N
InChIKey: WXESCRGMRLUOGU-QEPWNDFDSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 693.78, ALogP 5.76, HBA 9, HBD 5, PSA 213.52, QED 0.11
Compound (SMILES): O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O
InChIKey: NNHYHQPZMITHQP-AATRIKPKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 872.85, ALogP 3.86, HBA 14, HBD 8, PSA 341.92, QED 0.07
Compound (SMILES): COc1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc2c1O
InChIKey: OJWWQROAEXSSTO-NFSGFYSESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 793.81, ALogP 8.04, HBA 14, HBD 6, PSA 274.27, QED 0.06
Compound (SMILES): COc1cc(NC(=O)c2ccc(NC(=O)c3ccc(N)cc3)cc2)c(OC)cc1/N=N/c1cc(C)c(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)cc1C
InChIKey: VLUCSPTXKDMVQJ-SWHLYJMESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 837.89, ALogP 8.88, HBA 13, HBD 5, PSA 260.86, QED 0.04
Compound (SMILES): Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/N=N/c4c(N)ccc5cc(S(=O)(=O)O)cc(O)c45)c(S(=O)(=O)O)c3)cc2)cc1S(=O)(=O)O
InChIKey: VWOMNDOZUSIURK-MLGMXDONSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1006.99
Compound (SMILES): Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1/N=N/c1ccc(-c2ccc(/N=N/c3c(N)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(S(=O)(=O)O)c2)cc1
InChIKey: CWWJGMXENHLBBV-ATXIYDNESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 892.91, ALogP 5.89, HBA 16, HBD 7, PSA 373.33, QED 0.05
Compound (SMILES): O=S(=O)([O-])c1cccc2c1c(Nc1ccccc1)cc1c2nc2cc(S(=O)(=O)O)c(Nc3ccccc3)cc2[n+]1-c1ccccc1
InChIKey: VMLSIHQDUBKHRM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 648.72, ALogP 6.46, HBA 8, HBD 3, PSA 152.4, QED 0.08
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)Nc3ccc(/C=C/c4ccc(NC(C)=O)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: MUEXBLMMJSPLNW-GGWOSOGESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 23030 nM (pChEMBL 4.639999866485596)
Descriptors: MW 850.88, ALogP 4.58, HBA 11, HBD 8, PSA 316.81, QED 0.07
Compound (SMILES): CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIKey: XLPYZVKSRJZTGS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.39, ALogP 3.47, HBA 6, HBD 0, PSA 78.03, QED 0.31
Compound (SMILES): Cc1ccc2nc(SCc3ccccc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: OPBQEOYYENZZMG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 5.05, HBA 4, HBD 0, PSA 34.89, QED 0.36
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2nc(SCc2ccccc2)n1Cc1ccccc1
InChIKey: UIMZPSFBYKTGJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.46, ALogP 4.65, HBA 6, HBD 0, PSA 78.03, QED 0.2
Compound (SMILES): CSc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1
InChIKey: SYJFNHXVVJDRKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 2.75, HBA 5, HBD 1, PSA 60.91, QED 0.46
Compound (SMILES): Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1
InChIKey: DOKQVPCDBUOOHH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.29, ALogP 2.03, HBA 4, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): C=CCSc1nc2ccc(C)cc2c(=O)n1Cc1ccccc1
InChIKey: APKOUNPYSXPBMC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.43, ALogP 4.03, HBA 4, HBD 0, PSA 34.89, QED 0.4
Compound (SMILES): CCCc1ccccc1OS(=O)(=O)NC(=O)C1(c2cccc(OC)c2)CCN(c2ccccc2OC)CC1
InChIKey: DOSPIOLXMCTXIZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.67, ALogP 4.63, HBA 7, HBD 1, PSA 94.17, QED 0.4
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3ccccc3C3CCCC3)CCN(c3ccccc3OC)CC2)c1
InChIKey: RFOFXGJMMKXGDF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 564.7, ALogP 5.34, HBA 7, HBD 1, PSA 94.17, QED 0.37
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C)cccc3C)CCN(c3ccccc3OC)CC2)c1
InChIKey: MWSQNCIDPXZCRG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 524.64, ALogP 4.3, HBA 7, HBD 1, PSA 94.17, QED 0.47
Compound (SMILES): C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2ccc3ccccc3c2)ccn1)c1ccccc1
InChIKey: DQAVYEIGBFVCTI-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 475.57, ALogP 7.39, HBA 3, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): C[C@@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2ccc3ccccc3c2)ccn1)c1ccccc1
InChIKey: DQAVYEIGBFVCTI-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 475.57, ALogP 7.39, HBA 3, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(Cc1ccc(F)cc1)c1ccnc(NCc2ccccc2)c1
InChIKey: ZRQONNZQMDAHME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 461.54, ALogP 6.83, HBA 3, HBD 1, PSA 45.23, QED 0.29
Compound (SMILES): Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2ccc3ccccc3c2)ccn1
InChIKey: KAKJZYKLXWMVSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 371.42, ALogP 4.8, HBA 3, HBD 1, PSA 59.22, QED 0.56
Compound (SMILES): CCN(C(=O)c1ccc2c(c1)OCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: DREOUPUURXFLBM-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 390.44, ALogP 4.05, HBA 6, HBD 1, PSA 76.58, QED 0.68
Compound (SMILES): CCN(C(=O)c1ccc2occc2c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: FMOXPSYOXCNFQE-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 386.46, ALogP 5.06, HBA 5, HBD 1, PSA 71.26, QED 0.5
Compound (SMILES): CCN(C(=O)c1cccc2c1OCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: PXLGKSQQCMILTB-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.47, ALogP 4.25, HBA 5, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): CCN(C(=O)c1ccc2c(c1)CCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: TVPBFWGWHNPLGD-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.5, ALogP 4.81, HBA 4, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): CCN(C(=O)c1ccc2c(c1)CCCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: HYSZMLOSXPVMSG-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.53, ALogP 5.2, HBA 4, HBD 1, PSA 58.12, QED 0.62
Compound (SMILES): CN(CCOc1cc(Cn2cccn2)ccc1CCC(=O)NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIKey: ZWOPMKWUZFDTBT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 554.62, ALogP 4.16, HBA 7, HBD 1, PSA 93.53, QED 0.28
Compound (SMILES): CN(C)Cc1ccc(CCC(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCc2ccc3ccccc3c2)c1
InChIKey: XFEQJTJHYVKTOT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 552.64, ALogP 5.24, HBA 5, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): O=C(CCc1ccc(CN2CCOCC2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: KQZKVHKRCBRXPF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 594.68, ALogP 5.01, HBA 6, HBD 1, PSA 84.94, QED 0.26
Compound (SMILES): N#Cc1cccc(OCc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCCc3ccc4ccccc4c3)c2)c1
InChIKey: WLWLJPIELFZZBY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 626.68, ALogP 6.63, HBA 6, HBD 1, PSA 105.49, QED 0.17
Compound (SMILES): O=C(CCc1ccc(COc2cccnc2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: LIBMRMOJDPGDBB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 602.66, ALogP 6.15, HBA 6, HBD 1, PSA 94.59, QED 0.18
Compound (SMILES): CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIKey: UTVKQDLPJGZOLE-XZOQPEGZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human PBMC after 30 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 608.68, ALogP 5.36, HBA 6, HBD 4, PSA 125.63, QED 0.3
Compound (SMILES): CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2N2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3NC(=O)OC(C)(C)C)C2=O)cc1
InChIKey: CLYBLBAEHMYFEI-DSITVLBTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human PBMC after 30 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 634.72, ALogP 5.85, HBA 6, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): C=CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIKey: BDDASWRESYMCMC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.4, ALogP 3.63, HBA 6, HBD 0, PSA 78.03, QED 0.22
Compound (SMILES): C=CCn1c(SSc2nc(=O)c3cc([N+](=O)[O-])ccc3n2CC=C)nc(=O)c2cc([N+](=O)[O-])ccc21.Cl
InChIKey: NITLGLJMIOQUND-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 524.54, ALogP 4.09, HBA 12, HBD 0, PSA 156.06, QED 0.1
Compound (SMILES): Cc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: GKECRMZCYQCSRB-MDWZMJQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.53, ALogP 5.56, HBA 4, HBD 0, PSA 34.89, QED 0.32
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2nc(SC/C=C/c2ccccc2)n1Cc1ccccc1
InChIKey: UJTJPYNUXZZGBO-KPKJPENVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.5, ALogP 5.16, HBA 6, HBD 0, PSA 78.03, QED 0.18
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3OC)CC2)c1
InChIKey: YTGXRDAGKLLTFJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 580.75, ALogP 5.93, HBA 7, HBD 1, PSA 94.17, QED 0.32
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCNCC2)c1
InChIKey: QKXBUBDAYKGQEV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.62, ALogP 4, HBA 6, HBD 2, PSA 93.73, QED 0.6
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(C)CC2)c1
InChIKey: MZRCJIXWLJDZGI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.65, ALogP 4.35, HBA 6, HBD 1, PSA 84.94, QED 0.59
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(C(C)=O)CC2)c1
InChIKey: BERJMTUJRZKLEM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.66, ALogP 4.26, HBA 6, HBD 1, PSA 102.01, QED 0.56
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(Cc1ccc(F)cc1)c1ccnc(NC2CCCCC2)c1
InChIKey: LPANAGWTAKZKCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.56, ALogP 6.97, HBA 3, HBD 1, PSA 45.23, QED 0.34
Compound (SMILES): CC(C)Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2ccc3ccccc3c2)ccn1
InChIKey: NZZQNRHEAKLOJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 413.5, ALogP 6.04, HBA 3, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2ccccc2)ccn1)c1ccccc1
InChIKey: JLHIFVIPMABRDG-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 425.51, ALogP 6.24, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): CC(=O)N(Cc1ccc(F)cc1)c1ccnc(N[C@@H](C)c2ccccc2)c1
InChIKey: VSSLTUPGEIFCOR-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 363.44, ALogP 4.95, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): CCN(C(=O)c1csc2ccccc12)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: YGESGPJKZMTNLY-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 402.52, ALogP 5.53, HBA 5, HBD 1, PSA 58.12, QED 0.46
Compound (SMILES): CCN(C(=O)c1cn(C)c2ccccc12)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: WMXMDNOSWIXBIQ-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 399.5, ALogP 4.81, HBA 5, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): CCN(C(=O)c1cc2ccccc2o1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: XSOOSUALZJDKDL-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 386.46, ALogP 5.06, HBA 5, HBD 1, PSA 71.26, QED 0.5
Compound (SMILES): CCN(C(=O)c1ccccc1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: NDKHUEXUSJSUTB-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 346.43, ALogP 4.32, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): CCN(C(=O)c1ccccc1Cl)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: ZTNZIHUCESLKBC-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 380.88, ALogP 4.97, HBA 4, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): CSc1ccc(CN[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIKey: LGCMOVRCUKEIRN-RPWUZVMVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human PBMC after 30 mins
Measurement: IC50 = 311.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 594.7, ALogP 5.72, HBA 6, HBD 4, PSA 108.56, QED 0.28
Compound (SMILES): CSc1ccc(CN[C@@H]2CCCC[C@@H]2N2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3NC(=O)OC(C)(C)C)C2=O)cc1
InChIKey: TYQZZRQBYYICKJ-ZNZIZOMTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human PBMC after 30 mins
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 620.74, ALogP 6.21, HBA 6, HBD 3, PSA 99.77, QED 0.3
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: KUXXGWVHTMGCMA-FJIJXJHWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 553.65, ALogP 3.9, HBA 5, HBD 2, PSA 95.58, QED 0.49
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: JCEIOJXARAMKNB-JZUMHQTLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 579.69, ALogP 4.39, HBA 5, HBD 1, PSA 86.79, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1
InChIKey: ICIJDHUPWYQXGB-LMXNTIJMSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells using Histone H4(1-20) substrate preincubated for 5 mins measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 769.77, ALogP 8.33, HBA 12, HBD 7, PSA 268.87, QED 0.05
Compound (SMILES): O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
InChIKey: CFZXDJWFRVEWSR-BUHFOSPRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.4, ALogP 1.31, HBA 8, HBD 4, PSA 166.94, QED 0.41
Compound (SMILES): C=CCSc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1
InChIKey: FKQLYAVUAISVGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.42, ALogP 3.31, HBA 5, HBD 1, PSA 60.91, QED 0.34
Compound (SMILES): Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: PWWMOWNNCNRJGY-KPKJPENVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 399.52, ALogP 4.83, HBA 5, HBD 1, PSA 60.91, QED 0.29
Compound (SMILES): CCOC(=O)CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIKey: PBROTYHVVQGPEV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.46, ALogP 3.4, HBA 8, HBD 0, PSA 104.33, QED 0.18
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: KMZQMQCPALRKSR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 578.73, ALogP 5.56, HBA 6, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3)CC2)c1
InChIKey: PFBHEVRCNMMOCL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.72, ALogP 5.92, HBA 6, HBD 1, PSA 84.94, QED 0.36
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccc3OC)CC2)c1
InChIKey: DVKGJUIPWZMAJN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.74, ALogP 5.32, HBA 8, HBD 1, PSA 107.06, QED 0.34
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3nc4ccccc4s3)CC2)c1
InChIKey: FEGDWYJEODZYLW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 607.8, ALogP 6.53, HBA 8, HBD 1, PSA 97.83, QED 0.23
Compound (SMILES): C[C@H](Nc1cc(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3ccccc3c2)ccn1)c1ccccc1
InChIKey: VIRXXMFAHIWTKJ-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 511.62, ALogP 6.94, HBA 4, HBD 1, PSA 62.3, QED 0.25
Compound (SMILES): CCN(C(=O)c1cccc(Cl)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: IHFFWLLLCIQLEY-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 380.88, ALogP 4.97, HBA 4, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): CCN(C(=O)c1ccc(Cl)cc1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: HEUDJXAFQMJGKX-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 380.88, ALogP 4.97, HBA 4, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): CCN(C(=O)c1cccc(C)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: ZQGFBKWNEQRAPD-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.46, ALogP 4.62, HBA 4, HBD 1, PSA 58.12, QED 0.7
Compound (SMILES): CCN(C(=O)c1ccc(C)c(C)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: VUKHGIZGZZHJES-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 374.49, ALogP 4.93, HBA 4, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): CCN(C(=O)c1cccc(C)c1C)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: HIZMKMSNCKPPID-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 374.49, ALogP 4.93, HBA 4, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: KPYWDUUGBKKBQA-JIWYJQEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 593.71, ALogP 4.7, HBA 5, HBD 1, PSA 86.79, QED 0.48
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3ccccc3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: KWEMWXSXTGQSGX-AYEHBTSNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 511.69, ALogP 3.37, HBA 5, HBD 1, PSA 86.79, QED 0.59
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: ABOSMIZKCHEJEN-KIKDMBQDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 647.68, ALogP 5.41, HBA 5, HBD 1, PSA 86.79, QED 0.39
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(F)cc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: VFEUENDJIZXPKO-KIKDMBQDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 597.68, ALogP 4.53, HBA 5, HBD 1, PSA 86.79, QED 0.45
Compound (SMILES): Cc1ccc2nc(SCCC(O)O)n(Cc3ccccc3)c(=O)c2c1
InChIKey: IOCLXLBMQHJBJH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.45, ALogP 2.55, HBA 6, HBD 2, PSA 75.35, QED 0.4
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2nc(SCCC(O)O)n1Cc1ccccc1
InChIKey: NGAFJMHSRZJHJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.42, ALogP 2.15, HBA 8, HBD 2, PSA 118.49, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)c(=O)n(Cc1ccccc1)c(=S)n2C(O)/C=C/c1ccccc1
InChIKey: FJEPFGCCGHQIFP-FYWRMAATSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.53, ALogP 5.09, HBA 5, HBD 1, PSA 47.16, QED 0.46
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2n(C(O)/C=C/c2ccccc2)c(=S)n1Cc1ccccc1
InChIKey: LLPOFJPOBNBWCP-SDNWHVSQSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.5, ALogP 4.69, HBA 7, HBD 1, PSA 90.3, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1
InChIKey: ALYMTLJCANIRKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.43, ALogP 3.29, HBA 5, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1
InChIKey: YVDNMOOBMIRZMX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.7, ALogP 4.71, HBA 8, HBD 1, PSA 110.72, QED 0.41
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3nccc(C)n3)CC2)c1
InChIKey: RWDHSSWDZAIOQK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.72, ALogP 5.02, HBA 8, HBD 1, PSA 110.72, QED 0.38
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3nccc(C(F)(F)F)n3)CC2)c1
InChIKey: IYTYFFFPCZGGAT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 620.69, ALogP 5.73, HBA 8, HBD 1, PSA 110.72, QED 0.32
Compound (SMILES): CCCc1cnc(N2CCC(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)(c3cccc(OC)c3)CC2)nc1
InChIKey: IQWFXBLWVWKDMF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.78, ALogP 5.66, HBA 8, HBD 1, PSA 110.72, QED 0.3
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncc(Br)cn3)CC2)c1
InChIKey: MGWSCLURDWBGKM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 631.59, ALogP 5.47, HBA 8, HBD 1, PSA 110.72, QED 0.33
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CN)c3ccccc3)cc21
InChIKey: VLGIYSJSJHPDHN-QGZVFWFLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21
InChIKey: NLAQVSZYBUGULE-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.53, ALogP 2.67, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CCN)c3ccccc3)cc21
InChIKey: NLAQVSZYBUGULE-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 461.53, ALogP 2.67, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): NC(=O)c1cccc2cn(Cc3ccccc3)nc12
InChIKey: FCHCPSCDAOGWGQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 251.29, ALogP 2.18, HBA 3, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccccc3Cl)nc12
InChIKey: CYJGVBUKZAGGCY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 271.71, ALogP 2.78, HBA 3, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): NC(=O)c1cccc2cn(-c3cccc(Cl)c3)nc12
InChIKey: HWNODZACISEDHJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 271.71, ALogP 2.78, HBA 3, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): CN1CCc2[nH]c3ccc(S(=O)(=O)c4cccnc4)cc3c2C1.Cl
InChIKey: KQEKMJZCGRYCRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production by LANCE assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 327.41, ALogP 2.38, HBA 4, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): CN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2C)C1.Cl
InChIKey: LFLUHLCPXQWQKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production by LANCE assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 340.45, ALogP 3, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2CCc2ccccn2)C1.Cl
InChIKey: OSORXKVITGERIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production by LANCE assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 431.56, ALogP 4.1, HBA 5, HBD 0, PSA 55.2, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3c(c4cc(S(=O)(=O)c5ccccc5)ccc42)CN(C)CC3)cc1.Cl
InChIKey: SFVUTMOVNVLNFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production by LANCE assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 480.61, ALogP 4.01, HBA 6, HBD 0, PSA 76.45, QED 0.44
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(Cl)cc3)nc12
InChIKey: ZUUTWXXAMVQOFT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 271.71, ALogP 2.78, HBA 3, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): NC(=O)c1cccc2nn(-c3ccccc3)nc12
InChIKey: LALFCNWFYNSGHS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 238.25, ALogP 1.52, HBA 4, HBD 1, PSA 73.8, QED 0.74
Compound (SMILES): NC(=O)c1cccn2nc(-c3ccccc3)nc12
InChIKey: VREJRPTXOBWJPW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 238.25, ALogP 1.5, HBA 4, HBD 1, PSA 73.28, QED 0.73
Compound (SMILES): CN(C)Cc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: HPJWGBHPCIQMHS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 294.36, ALogP 2.19, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(CN4CCCC4)cc3)nc12
InChIKey: JBNCIIQHUOMGMC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 320.4, ALogP 2.72, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1nc2ccccc2s1)c1cccs1
InChIKey: IXIHJBRQCPWVRD-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 319.44, ALogP 3.48, HBA 5, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COC(=O)CCC(=O)CN
InChIKey: YUUAYBAIHCDHHD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.16, ALogP -0.53, HBA 4, HBD 1, PSA 69.39, QED 0.54
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(CN4CCCCC4)cc3)nc12
InChIKey: PSBQYDNLNHNFAH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 334.42, ALogP 3.11, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(CN4CCOCC4)cc3)nc12
InChIKey: FLDYSEFVOOCCPC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 336.4, ALogP 1.96, HBA 5, HBD 1, PSA 73.38, QED 0.79
Compound (SMILES): CN1CCN(Cc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CC1
InChIKey: KBEFMADEMWRMCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 349.44, ALogP 1.87, HBA 5, HBD 1, PSA 67.39, QED 0.78
Compound (SMILES): CN(C)CCN(C)Cc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: FKWINWUGGMXISB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 351.45, ALogP 2.12, HBA 5, HBD 1, PSA 67.39, QED 0.71
Compound (SMILES): CCNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: LFRJYXYHAKNOIJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 294.36, ALogP 2.23, HBA 4, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: IIFLCYXLKCVJJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 372.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.5, ALogP 3.38, HBA 5, HBD 2, PSA 83.02, QED 0.52
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: WZTWUTJMQXWCQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 131.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.48, ALogP 3.14, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: QCNQXHWYZYJQDL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 111.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 427.51, ALogP 3.53, HBA 5, HBD 2, PSA 83.02, QED 0.52
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: XTKDYIOBJOQMHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.52, ALogP 3.77, HBA 5, HBD 2, PSA 83.02, QED 0.49
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: GIUYCYHIANZCFB-FJFJXFQQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.21, ALogP -1.72, HBA 10, HBD 5, PSA 186.07, QED 0.31
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(CNCCF)cc3)nc12
InChIKey: IEEWPQHRKIRYGC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 312.35, ALogP 2.18, HBA 4, HBD 2, PSA 72.94, QED 0.69
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(CNCC(F)F)cc3)nc12
InChIKey: ZJQXJILIJAEYNO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.34, ALogP 2.48, HBA 4, HBD 2, PSA 72.94, QED 0.73