lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Brc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): COc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): Cc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): N#Cc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): COc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6
Compound (SMILES): COc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: FJKQHBMPUUMOOC-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(Cl)cc3)nc(N[C@@H](CO)C(C)C)nc12
InChIKey: BOPIEFLHGAQWGB-KRWDZBQOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.93, ALogP 3.94, HBA 7, HBD 3, PSA 87.37, QED 0.53
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncc(C(C)C)n2n1
InChIKey: ITFLOJJAVYXCTM-OAHLLOKOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins in presence of [gamma-33P]ATP by scintillation counter analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 30 mins in presence of [gamma-33P]ATP by scintillation counter analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma-33P]ATP incubated fro 30 mins by scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclinE using histone H1 and [gamma-33P]ATP incubated fro 30 mins by scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma-33P]ATP incubated fro 30 mins by scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human recombinant CDK7/cyclin H using histone H1 and [gamma-33P]ATP incubated fro 30 mins by scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): CCCCCOc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: QOFCYNIGWDGPEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 301.35, ALogP 3.49, HBA 5, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): CCCCCCOc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: NFMZZJDZXIEKCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.37, ALogP 3.88, HBA 5, HBD 2, PSA 84.34, QED 0.68
Compound (SMILES): CCC(C)Oc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: XCPPZXZCQFKXQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 287.32, ALogP 3.1, HBA 5, HBD 2, PSA 84.34, QED 0.85
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(OCC2CCCCC2)n1
InChIKey: AJFJKESCIZJWIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.38, ALogP 3.88, HBA 5, HBD 2, PSA 84.34, QED 0.84
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Oc2ccccc2)n1
InChIKey: MQQUMLXYIRSXSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.31, ALogP 3.71, HBA 5, HBD 2, PSA 84.34, QED 0.75
Compound (SMILES): CCCCNc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: FSZJHCURVIQYSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 286.34, ALogP 3.13, HBA 5, HBD 3, PSA 87.14, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(NCc2ccccc2)n1
InChIKey: OPXXZGPYCSWTPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 320.35, ALogP 3.53, HBA 5, HBD 3, PSA 87.14, QED 0.64
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(NC2CCCCC2)n1
InChIKey: XODSMCJIGYTIGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.37, ALogP 3.66, HBA 5, HBD 3, PSA 87.14, QED 0.78
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(N2CCCCCC2)n1
InChIKey: GCAJYNCCCDBTTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 312.37, ALogP 3.3, HBA 5, HBD 2, PSA 78.35, QED 0.9
Compound (SMILES): CCN(CC)c1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: HVTNXRFKNMNZNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.34, ALogP 2.76, HBA 5, HBD 2, PSA 78.35, QED 0.85
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2)n1
InChIKey: POORMKCKTPLEDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 306.32, ALogP 3.66, HBA 5, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2O)n1
InChIKey: SVWGGMRWVGJLLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(O)cc2)n1
InChIKey: OZHJZVONMLIEPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2F)n1
InChIKey: POWPXRKPMNQSDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIKey: DTMZXHDQZQLTHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(F)cc2)n1
InChIKey: DDVYVTJOJSLNBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)c1
InChIKey: ROIWTEBVYRJZEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.35, ALogP 3.97, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1F
InChIKey: BQWUBCRDJPIJAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 338.34, ALogP 4.11, HBA 5, HBD 3, PSA 87.14, QED 0.65
Compound (SMILES): Cc1c(O)cccc1Nc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: GEEIAOGWHIDWKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 336.35, ALogP 3.68, HBA 6, HBD 4, PSA 107.37, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: KTYIKRURGMWVDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 374.32, ALogP 4.68, HBA 5, HBD 3, PSA 87.14, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: ZIZDFWZJMSDFLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 374.32, ALogP 4.68, HBA 5, HBD 3, PSA 87.14, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: CQEYCBQCCXTCKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 391.43, ALogP 3.5, HBA 7, HBD 3, PSA 99.61, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3ncccc3c2)n1
InChIKey: RUTGXLQTYXQADL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 357.37, ALogP 4.21, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): O=C(O)c1cc2ccccc2cc1Nc1ccnc(Nc2ccccc2)n1
InChIKey: HIBVHTSKJJEIIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 356.39, ALogP 4.82, HBA 5, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): O=C(O)c1cc2ccccc2cc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: XBJHWTKQDJEHAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 372.38, ALogP 4.52, HBA 6, HBD 4, PSA 107.37, QED 0.41
Compound (SMILES): O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F
InChIKey: HBJUFAHIACMPFY-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 324.31, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1nc(Nc2cccc(O)c2)ncc1F
InChIKey: UMIUXVPQKJLPJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 340.31, ALogP 3.51, HBA 6, HBD 4, PSA 107.37, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1Br
InChIKey: JCKOZYLWQZFIIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.22, ALogP 4.42, HBA 5, HBD 3, PSA 87.14, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Nc1nc(Nc2cccc(O)c2)ncc1Br
InChIKey: XLRSUECDXLGZSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.22, ALogP 4.13, HBA 6, HBD 4, PSA 107.37, QED 0.51
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2ccccc2)n1
InChIKey: TVKTVNQGZQPCAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 305.34, ALogP 3.06, HBA 5, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: QHPKKGUGRGRSGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 321.34, ALogP 2.77, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): O=S(=O)(O)c1cccc2c(-c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)ccc(Nc3ccccc3)c12
InChIKey: SBYQPEKNMQWJQO-UHFFFAOYSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase isolated from squid head ganglia
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 596.69, ALogP 7.64, HBA 6, HBD 4, PSA 132.8, QED 0.14
Compound (SMILES): O=C(NC(CO)C(=O)NO)c1n[nH]c2ccccc12
InChIKey: IFAFLUMUXRHWBW-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 264.24, ALogP -0.84, HBA 5, HBD 5, PSA 127.34, QED 0.36
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
InChIKey: YJGQAUOQIDQXIT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptors expressed in CHO cell membrane
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 314.43, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
InChIKey: ZNJDUQHDGFWNKK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO cell membrane
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 328.46, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: SGHKXPYOPVKZJP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptors expressed in CHO cell membrane
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 354.49, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: RVWFZRGYOXCUSN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptors expressed in CHO cell membrane
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 368.52, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: PNQVNINMHSUQSR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptors expressed in CHO cell membrane
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 416.57, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: VSBFHNWLJXFFTK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptors expressed in CHO cell membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 430.59, ALogP 5.44, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: NHTWPKUCTUYFEM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptors expressed in CHO cell membrane
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 368.52, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: CDJRHRPFKCSONV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptors expressed in CHO cell membrane
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 382.55, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: UDWPHJLFGHTIHV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptors expressed in CHO cell membrane
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 430.59, ALogP 6.16, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: VTNMTWBEHGIRGV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptors expressed in CHO cell membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 444.62, ALogP 5.83, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1
InChIKey: DPIAJERHFDBLPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.31, ALogP 3.69, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1ccccc1Cn1ccnc1
InChIKey: MHUKQEOTIZXKEL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 262.31, ALogP 3.16, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1cccc(Cn2ccnc2)c1
InChIKey: NEIDBIJTDWHUDH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 262.31, ALogP 3.16, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1ccccc1Cn1ccnc1
InChIKey: QSXXNXFEELWMJA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.41, ALogP 4.83, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1cccc(Cn2ccnc2)c1
InChIKey: JSNWARNGWCBUGX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 338.41, ALogP 4.83, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): CCc1c(Cc2ccccc2)n(COCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: LWMUSGSRALRQNV-XKZIYDEJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 234.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 464.47, ALogP 2.57, HBA 7, HBD 3, PSA 138.69, QED 0.24
Compound (SMILES): O=C(c1ccccc1)c1cc(Cn2ccnc2)ccc1[N+](=O)[O-]
InChIKey: KJIBLTUYHOSAHE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 307.31, ALogP 3.07, HBA 5, HBD 0, PSA 78.03, QED 0.41
Compound (SMILES): CCc1c(Cc2cc(C)cc(C)c2)n(COCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: QBMNFDFNTDZHAM-CFRMEGHHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 24.19 nM (pChEMBL 7.619999885559082)
Descriptors: MW 492.53, ALogP 3.19, HBA 7, HBD 3, PSA 138.69, QED 0.22
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CCC(C)C(=O)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C(CC=C(C)C)=C2O
InChIKey: WIICJABXEBVWEP-DHDIBXNPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter (unknown origin) assessed as suppression of synaptosomal uptake of serotonin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.82, ALogP 9.38, HBA 4, HBD 1, PSA 71.44, QED 0.19
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: LCSTYDSAUMAZOK-XKZIYDEJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 56.98 nM (pChEMBL 7.239999771118164)
Descriptors: MW 478.5, ALogP 3.13, HBA 7, HBD 3, PSA 138.69, QED 0.23
Compound (SMILES): Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1
InChIKey: VAILRUBYKONNMR-CFRMEGHHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 506.56, ALogP 3.75, HBA 7, HBD 3, PSA 138.69, QED 0.22
Compound (SMILES): O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1Cn1ccnc1
InChIKey: GYSAXMBNXFEQKD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 307.31, ALogP 3.07, HBA 5, HBD 0, PSA 78.03, QED 0.41
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1Cn1ccnc1
InChIKey: QAXQCKMQFQPMKA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 383.41, ALogP 4.74, HBA 5, HBD 0, PSA 78.03, QED 0.27
Compound (SMILES): O=C(c1ccccc1)c1cc(Br)ccc1Cn1ccnc1
InChIKey: NYMBGOIIYJYZCF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.21, ALogP 3.92, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(Cc2ccccc2)c1
InChIKey: CRUSKPJMJZAOMS-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.99, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O
InChIKey: WEYVVCKOOFYHRW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.32, ALogP 2.13, HBA 7, HBD 3, PSA 121.13, QED 0.55
Compound (SMILES): O=Cc1ccc(-c2cc(-c3cccc(C=O)c3)c(O)c(O)c(=O)c2O)cc1
InChIKey: UOEBXVRPPQGTQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.34, ALogP 3.12, HBA 6, HBD 3, PSA 111.9, QED 0.61
Compound (SMILES): c1cc(Oc2ccc(-n3ccnc3)cc2)nc(Oc2ccc3c(c2)OCO3)c1
InChIKey: QRKJIRHWSXRMDL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 373.37, ALogP 4.58, HBA 7, HBD 0, PSA 67.63, QED 0.51
Compound (SMILES): Cc1c(F)c(Oc2ccc(-n3ccnc3)cc2)nc(Oc2ccc3c(c2)OCO3)c1F
InChIKey: CMSNMPXPGHEGBH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 423.38, ALogP 5.17, HBA 7, HBD 0, PSA 67.63, QED 0.44
Compound (SMILES): c1cn(-c2ccc(Oc3nccc(Oc4ccc5c(c4)OCO5)n3)cc2)cn1
InChIKey: XPXGYINSBORUMM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 374.36, ALogP 3.98, HBA 8, HBD 0, PSA 80.52, QED 0.52
Compound (SMILES): Cc1cc(Oc2ccc3c(c2)OCO3)nc(Oc2ccc(-n3ccnc3)cc2)n1
InChIKey: QQBNDYARFVOEGW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.38, ALogP 4.28, HBA 8, HBD 0, PSA 80.52, QED 0.5
Compound (SMILES): c1cn(-c2ccc(Oc3ccnc(Oc4ccc5c(c4)OCO5)n3)cc2)cn1
InChIKey: VEWOKEGQNVXJDK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 374.36, ALogP 3.98, HBA 8, HBD 0, PSA 80.52, QED 0.52
Compound (SMILES): c1cn(-c2ccc(Oc3cc(Oc4ccc5c(c4)OCO5)ncn3)cc2)cn1
InChIKey: RAYGXDLWVNORMV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.36, ALogP 3.98, HBA 8, HBD 0, PSA 80.52, QED 0.52
Compound (SMILES): Cc1cnc(Oc2ccc(-n3ccnc3)cc2)nc1Oc1ccc2c(c1)OCO2
InChIKey: WUDOWDUJLISJRD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.38, ALogP 4.28, HBA 8, HBD 0, PSA 80.52, QED 0.5
Compound (SMILES): Cc1cc(Oc2ccc3c(c2)OCO3)nc(Oc2ccc(-n3ccnc3)cc2F)n1
InChIKey: FDGPPDMWCPBMSY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 406.37, ALogP 4.42, HBA 8, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): Cc1cc(Oc2ccc3c(c2)OCO3)nc(Oc2ccc(-n3ccnc3)cc2Cl)n1
InChIKey: RUCJHTMNODDPBP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.83, ALogP 4.94, HBA 8, HBD 0, PSA 80.52, QED 0.45
Compound (SMILES): Cc1cc(Oc2ccc3c(c2)OCO3)nc(Oc2ccc(-n3ccnc3)cc2C(F)(F)F)n1
InChIKey: LWYVGRHQPVLTAP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.38, ALogP 5.3, HBA 8, HBD 0, PSA 80.52, QED 0.4
Compound (SMILES): Clc1cc(Oc2ccc(-n3ccnc3)cc2)nc(Cc2ccc3c(c2)OCO3)n1
InChIKey: UWYBYGPZJAMGQU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.83, ALogP 4.43, HBA 7, HBD 0, PSA 71.29, QED 0.46
Compound (SMILES): c1cn(-c2ccc(Oc3cc(N4CCOCC4)nc(Cc4ccc5c(c4)OCO5)n3)cc2)cn1
InChIKey: WGFLIJQCXCLGRO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 457.49, ALogP 3.61, HBA 9, HBD 0, PSA 83.76, QED 0.43
Compound (SMILES): CN(C)CCCN(C)c1cc(Oc2ccc(-n3ccnc3)cc2)nc(Cc2ccc3c(c2)OCO3)n1
InChIKey: GQYFOXVFQHETME-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human A172 cells after 18 to 24 hrs
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 486.58, ALogP 4.16, HBA 9, HBD 0, PSA 77.77, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)NC1(C(=O)NCCc2c[nH]c3ccccc23)CCNCC1
InChIKey: AOJOYIPTDUCKBP-NTCAYCPXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 522.65, ALogP 4.36, HBA 4, HBD 4, PSA 95.25, QED 0.23
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(C)(C)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: NFTZRUIUOHRXTH-JLHYYAGUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 3.44, HBA 3, HBD 3, PSA 83.22, QED 0.5
Compound (SMILES): CC(C)(NC(=O)/C=C/c1ccc(O)cc1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: TXILOVGTDLDQDB-FMIVXFBMSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.47, ALogP 3.14, HBA 3, HBD 4, PSA 94.22, QED 0.47
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: HDCRPAHMKXIIDN-SHQCLWGWSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 377.44, ALogP 2.75, HBA 3, HBD 4, PSA 94.22, QED 0.48
Compound (SMILES): CC(C)(NC(=O)/C=C/c1ccc(O)cc1)C(=O)NCCc1c[nH]c2ccc(F)cc12
InChIKey: PPZLXJZWCDRKEV-BJMVGYQFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 409.46, ALogP 3.28, HBA 3, HBD 4, PSA 94.22, QED 0.45
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(=O)C(c4c(C)[nH]c5ccc(NC(=O)CCCCCNC(=O)CCCCC6SCC7NC(=O)NC76)cc45)=C(O)C3=O)c[nH]c12
InChIKey: HZPHUOAZFOGCGZ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Binding affinity to GAPDH in human erythrocytes
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 806.99, ALogP 7.2, HBA 8, HBD 8, PSA 205.51, QED 0.03
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XHRJGHCQQPETRH-KQYNXXCUSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 286.68, ALogP -0.91, HBA 8, HBD 3, PSA 113.52, QED 0.61
Compound (SMILES): CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZDRFDHHANOYUTE-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WID5
Assay: Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase coupled UV-vis spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 298.32, ALogP -0.84, HBA 9, HBD 3, PSA 113.52, QED 0.5
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc(C3=NCCN3)cc2)c1
InChIKey: HELGBHFYHFCUBO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.01, ALogP 2.78, HBA 8, HBD 4, PSA 126.43, QED 0.35
Compound (SMILES): N=C(NN)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: IRUBCSCCMZHHEI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.99, ALogP 2.22, HBA 8, HBD 6, PSA 163.94, QED 0.09
Compound (SMILES): N=C(N)c1ccc(S(=O)(=O)NCCn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: SDKQVJOMLLWQKD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.03, ALogP 2.37, HBA 8, HBD 5, PSA 168.98, QED 0.17
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)noc3c2)c1
InChIKey: YQPZEPGVMQMDQI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.96, ALogP 3.15, HBA 9, HBD 4, PSA 154.09, QED 0.29
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: VTUJEKULEDMDSE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.97, ALogP 2.82, HBA 7, HBD 5, PSA 151.91, QED 0.19
Compound (SMILES): NC1=NCCSc2cc(CNC(=O)Cn3c(-c4cccc(N)c4)c(Cl)nc(NC4CCC4)c3=O)ccc21
InChIKey: DAJGBJRYEALKQA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.08, ALogP 3.24, HBA 9, HBD 4, PSA 140.42, QED 0.34
Compound (SMILES): NCc1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: MMGDHPDFKPQSQJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.97, ALogP 2.89, HBA 7, HBD 4, PSA 128.06, QED 0.38
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)nsc3c2)c1
InChIKey: MUPFANVTHIEROV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.02, ALogP 3.62, HBA 9, HBD 4, PSA 140.95, QED 0.28
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)n[nH]c(=O)c3c2)c1
InChIKey: IBFGWMAGFFTUJG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.98, ALogP 2.25, HBA 9, HBD 5, PSA 173.81, QED 0.23
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)nccc3c2)c1
InChIKey: HRYFJQYDZWRTSR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.99, ALogP 3.56, HBA 8, HBD 4, PSA 140.95, QED 0.28
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccnc(N)n2)c1
InChIKey: JLWGOTTZQKBHMS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.92, ALogP 1.8, HBA 9, HBD 4, PSA 153.84, QED 0.39
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCCc2cnc[nH]2)c1
InChIKey: SMXFXFXTOWXPSC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.92, ALogP 2.19, HBA 7, HBD 4, PSA 130.72, QED 0.4
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCCc2cnc(N)[nH]2)c1
InChIKey: YJGBXIXYLSGQKV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.94, ALogP 1.77, HBA 8, HBD 5, PSA 156.74, QED 0.32
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C)cc1
InChIKey: AEKWVQVKWFZHDI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in HeLa cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 270.44, ALogP 3.95, HBA 4, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(OC)cc1
InChIKey: LZSHDMJZIRLVAP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in HeLa cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.44, ALogP 3.65, HBA 5, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NC(C)=O)c1
InChIKey: CYMKTWZJWFXBKS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 313.47, ALogP 3.6, HBA 5, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: UPCXJNFWPGBLMF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 313.47, ALogP 3.6, HBA 5, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FLHMNYANIKSKFS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 349.52, ALogP 3.01, HBA 6, HBD 1, PSA 63.24, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: WGUNFTKBYUCLEL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 546.69, ALogP 6.12, HBA 6, HBD 1, PSA 79.31, QED 0.27