lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCCCCO)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: INOHIFJWPVXYFX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 647.68, ALogP 5.86, HBA 8, HBD 6, PSA 179.88, QED 0.05
Compound (SMILES): CCOc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: CQLHDOYGDGBDQA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 249.31, ALogP 4.3, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC(C)(C)CO)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: PDMQGISGWGVTCA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 647.68, ALogP 5.86, HBA 8, HBD 6, PSA 179.88, QED 0.07
Compound (SMILES): CCC(CO)NC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: BNDSNFGCNZIAPX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 647.68, ALogP 5.86, HBA 8, HBD 6, PSA 179.88, QED 0.07
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC(CO)CO)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: XAFXNMWKEUUZTI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 649.65, ALogP 4.44, HBA 9, HBD 7, PSA 200.11, QED 0.07
Compound (SMILES): CC(C)(CC(O)(Cc1cc(O)cc(O)c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: GVGUYJORTPWSSZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.51, ALogP 4.05, HBA 6, HBD 4, PSA 116.09, QED 0.39
Compound (SMILES): CC(C)(CC(O)(Cc1ccccn1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OSHWKQSKIVSROR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.5, ALogP 4.03, HBA 5, HBD 2, PSA 88.52, QED 0.55
Compound (SMILES): N#CCNC(=O)C1(NC(c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)C(F)(F)F)CCCCC1
InChIKey: BWTADDUGYRQSQU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B from human
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.58, ALogP 4.3, HBA 5, HBD 3, PSA 80.19, QED 0.5
Compound (SMILES): CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O
InChIKey: KGFMFEQQZNKWLP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 463.51, ALogP 4.48, HBA 5, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)CCCCC1
InChIKey: ZDEDZSBCUXOIBZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B from human
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 445.57, ALogP 2.84, HBA 5, HBD 3, PSA 97.26, QED 0.59
Compound (SMILES): Cc1ccccc1CC(O)(CC(C)(C)c1cc(F)ccc1O)C(=O)Nc1ccc2c(c1)COC2=O
InChIKey: JRIIXIXSRVUNTB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 477.53, ALogP 4.79, HBA 5, HBD 3, PSA 95.86, QED 0.43
Compound (SMILES): CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O
InChIKey: WUXTURZHMMFRPK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.38, ALogP 3.8, HBA 5, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): Cc1cccc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(=O)Nc2ccc3c(c2)COC3=O)c1
InChIKey: MOMZVCIJGACLFL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 477.53, ALogP 4.79, HBA 5, HBD 3, PSA 95.86, QED 0.43
Compound (SMILES): CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1ccccc1
InChIKey: WJEDKJKCQOZDNI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.39, ALogP 3.96, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CC(C)(CC(O)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: UAWOMCXCZWCTLU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 339.39, ALogP 3.02, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cc1cc(C)cc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(=O)Nc2ccc3c(c2)COC3=O)c1
InChIKey: UFSVWJLQUADLKJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 491.56, ALogP 5.1, HBA 5, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F
InChIKey: DAYFWNQOWUPASA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 455.4, ALogP 4.1, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2
InChIKey: LDQYATFLTIHISD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.39, ALogP 2.71, HBA 7, HBD 1, PSA 89.97, QED 0.89
Compound (SMILES): CC(O)(CC(C)(C)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O
InChIKey: YGYIVBNMBYBQGZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 353.42, ALogP 3.41, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC(C)C(O)(CC(C)(C)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O
InChIKey: MGDHDHQGYPSORD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 381.47, ALogP 4.05, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
InChIKey: NLPNUYHHRWOSGM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 468.4, ALogP 3.94, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O
InChIKey: ZZWNDPPQMABJJG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 469.55, ALogP 5.21, HBA 5, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): c1cncc(-c2ccc3ccccc3c2)c1
InChIKey: JVWGLICJXUMGHN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1Cl
InChIKey: BMTHOHYTXCPKJC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 269.73, ALogP 4.56, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3ccccc3)cc12
InChIKey: UCLMIPKAOVLOQS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.59, ALogP 5.5, HBA 5, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3cc(F)ccc3O)cc12
InChIKey: LVZOQUMLGOHFGL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 496.58, ALogP 5.35, HBA 6, HBD 3, PSA 112.66, QED 0.41
Compound (SMILES): CCc1c(C(=O)N(C)C)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: FAFIJKWOYIPTEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.52, ALogP 4.14, HBA 7, HBD 1, PSA 80.35, QED 0.43
Compound (SMILES): CCc1c(NC(=O)OCc2ccccc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: MHHWMILMVAWLOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 517.59, ALogP 6.18, HBA 8, HBD 2, PSA 98.37, QED 0.25
Compound (SMILES): CCc1c(CO)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: RVFNMWDKGFLUFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 398.47, ALogP 3.93, HBA 7, HBD 2, PSA 80.27, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C3CCCNC3)c3ccccc32)cc1
InChIKey: XTMPQHUYTBBBBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 370.47, ALogP 3.35, HBA 5, HBD 1, PSA 60.33, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)n1cc(C2CCCNC2)c2ccccc21
InChIKey: WYIXSNCSCVYJDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective concentration for cAMP production in HeLa cells expressing human 5-HT6 receptors
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 376.43, ALogP 3.62, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3C)c3ccccc32)cc1OC
InChIKey: JXWPDTWEQZUZDW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.53, ALogP 3.53, HBA 6, HBD 0, PSA 60.77, QED 0.62
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Cl)s2)c2ccccc12
InChIKey: LAQSHBWWRPPHMF-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.95, ALogP 4.23, HBA 5, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): CCNCc1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1CC
InChIKey: XLQRPZAGFWJWJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 425.54, ALogP 4.54, HBA 7, HBD 2, PSA 72.07, QED 0.38
Compound (SMILES): CCOCc1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1CC
InChIKey: CBDBASHBUAODSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 426.52, ALogP 4.97, HBA 7, HBD 1, PSA 69.27, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)n1cc(C2CCCNC2)c2ccccc21
InChIKey: JJNCPALKVTYAFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective concentration for cAMP production in HeLa cells expressing human 5-HT6 receptors
Measurement: EC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 380.92, ALogP 4.06, HBA 5, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): COC(=O)c1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: KEAMGKNBYBPPQH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 263.3, ALogP 3.69, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12
InChIKey: WHTNHGVUIQLFEJ-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 439.4, ALogP 4.34, HBA 5, HBD 0, PSA 42.31, QED 0.61
Compound (SMILES): Cc1c(S(=O)(=O)n2cc(C[C@@H]3CCCN3C)c3ccccc32)sc2ccc(Cl)cc12
InChIKey: DDWVEJUFVBSWBZ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.04, ALogP 5.69, HBA 5, HBD 0, PSA 42.31, QED 0.39
Compound (SMILES): CCc1c(CC(N)=O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: LVLMWYNJGBBWEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.5, ALogP 3.46, HBA 7, HBD 2, PSA 103.13, QED 0.42
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)cc2c1
InChIKey: NJTAFJUCZKIVLW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CN1CCC(c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)C1
InChIKey: NJAWBWFJLFGUHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 419.34, ALogP 4.06, HBA 4, HBD 0, PSA 42.31, QED 0.64
Compound (SMILES): CN1CCC(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)C1
InChIKey: LIOMFJVXCGRTDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.44, ALogP 3.44, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CCc1c(CC(=O)O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: NFCDGHRKDYRHJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.48, ALogP 4.06, HBA 7, HBD 2, PSA 97.34, QED 0.41
Compound (SMILES): CCc1c(C(=O)NCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: TYIJYIGEKOSLCM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 519.61, ALogP 4.45, HBA 9, HBD 2, PSA 106.96, QED 0.26
Compound (SMILES): CN1CCC(c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)C1
InChIKey: GYFABGMYDPKBEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 374.89, ALogP 3.95, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): CN1CCC(c2cn(S(=O)(=O)c3ccc(I)cc3)c3ccccc23)C1
InChIKey: DAUBLWHUGYHXTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 466.34, ALogP 3.9, HBA 4, HBD 0, PSA 42.31, QED 0.55
Compound (SMILES): CCc1c(C(=O)OCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: CQTPFJKIPFEALQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 520.6, ALogP 4.88, HBA 10, HBD 1, PSA 104.16, QED 0.2
Compound (SMILES): CCc1c(NC(=O)OCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: VTLGISZPEUFMGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.59, ALogP 4.88, HBA 10, HBD 2, PSA 116.19, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: AVLOHBOUEWFHFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective concentration for cAMP production in HeLa cells expressing human 5-HT6 receptors
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.43, ALogP 3.26, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CN1CCC(c2cn(S(=O)(=O)c3ccc(N)cc3)c3ccccc23)C1
InChIKey: GRRHCXMSSPAKML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 355.46, ALogP 2.88, HBA 5, HBD 1, PSA 68.33, QED 0.73
Compound (SMILES): CN1CCC(c2cn(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c3ccccc23)C1
InChIKey: SHXFFVWCEONIIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 409.34, ALogP 4.6, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1F)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: JRYJFXSUNKFRJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective concentration for cAMP production in HeLa cells expressing human 5-HT6 receptors
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C3CCN(C)C3)c3ccccc32)cc1OC
InChIKey: ZKBASIGNGVQFQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 400.5, ALogP 3.31, HBA 6, HBD 0, PSA 60.77, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1Br)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIKey: AZXATNGYDIGGJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.44, ALogP 5.63, HBA 4, HBD 0, PSA 42.31, QED 0.36
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: IRXAPNVMDBHCGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective concentration for cAMP production in HeLa cells expressing human 5-HT6 receptors
Measurement: EC50 = 269.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3)c3ccccc32)cc1
InChIKey: QDSCCNYUEDYRQW-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 355.46, ALogP 2.76, HBA 5, HBD 2, PSA 77.12, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C3CCN(Cc4ccccc4)C3)c3ccccc32)cc1
InChIKey: KADCFEDAPDSNRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 430.57, ALogP 5.18, HBA 4, HBD 0, PSA 42.31, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3CCN(Cc4ccccc4)C3)c3ccccc32)cc1
InChIKey: WABXECNSEHBCHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.56, ALogP 4.45, HBA 5, HBD 1, PSA 68.33, QED 0.47
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
InChIKey: KRLGQBXIHBDUPS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 269.73, ALogP 4.56, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIKey: XDTDNGOPBLKLPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 485.44, ALogP 6.17, HBA 4, HBD 0, PSA 42.31, QED 0.34
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc(F)c(Cl)c3)c2c1CC
InChIKey: DCVODVBLQRXBMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.79, ALogP 4, HBA 6, HBD 1, PSA 68.52, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: PKSXYHMBORWHAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective concentration for cAMP production in HeLa cells expressing human 5-HT6 receptors
Measurement: EC50 = 344.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIKey: ZHYYDISGIDQJTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.47, ALogP 5.69, HBA 5, HBD 0, PSA 42.31, QED 0.35
Compound (SMILES): Cc1nc(N)sc1S(=O)(=O)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIKey: VKTXPTDFLCKRFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.61, ALogP 4.21, HBA 7, HBD 1, PSA 81.22, QED 0.49
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3cccc(Br)c3)c2c1CC
InChIKey: ZCKGARDCKJFLRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.25, ALogP 3.97, HBA 6, HBD 1, PSA 68.52, QED 0.67
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc4[nH]ncc4c3)c2c1CC
InChIKey: XSFGXVBMHUSTNL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.38, ALogP 3.09, HBA 7, HBD 2, PSA 97.2, QED 0.54
Compound (SMILES): CCOC(=O)c1cn2ncnc(NCc3ccccc3)c2c1CC
InChIKey: FKTDPTZOFGBLDH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.38, ALogP 3.08, HBA 6, HBD 1, PSA 68.52, QED 0.71
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1CC
InChIKey: DLQGOUYSCARQKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.51, ALogP 4.61, HBA 8, HBD 1, PSA 86.34, QED 0.37
Compound (SMILES): CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: ARMHUQQMXHTFEW-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 354.48, ALogP 3.52, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12
InChIKey: WHTNHGVUIQLFEJ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective concentration for cAMP production in HeLa cells expressing human 5-HT6 receptors
Measurement: EC50 = 102.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 439.4, ALogP 4.34, HBA 5, HBD 0, PSA 42.31, QED 0.61
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1CC
InChIKey: SXUTWMUWKOLBDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 402.45, ALogP 5, HBA 7, HBD 1, PSA 77.75, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnn2c1
InChIKey: KBVZETYUCGGMRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.45, ALogP 4.05, HBA 8, HBD 1, PSA 86.34, QED 0.42
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: ARMHUQQMXHTFEW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.48, ALogP 3.52, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccccc2Br)c2ccccc12
InChIKey: MURSURAGJUIOCO-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 433.37, ALogP 4.28, HBA 4, HBD 0, PSA 42.31, QED 0.62
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C
InChIKey: GPXPDUOFHSGRBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.48, ALogP 4.36, HBA 8, HBD 1, PSA 86.34, QED 0.41
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C(C)C
InChIKey: DLACNDICKJWAMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.53, ALogP 5.17, HBA 8, HBD 1, PSA 86.34, QED 0.34
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2cccc(Cl)c2)c2ccccc12
InChIKey: HGVTZDORLFUYHV-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 388.92, ALogP 4.17, HBA 4, HBD 0, PSA 42.31, QED 0.67
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: UKNMCVDZYVOEHH-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 388.92, ALogP 4.17, HBA 4, HBD 0, PSA 42.31, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: OGWAJJGAXANYMJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards cloned Dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): CCCc1c(C(=O)OCC)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: VRGOWRHHJHLAFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 454.53, ALogP 5, HBA 8, HBD 1, PSA 86.34, QED 0.33
Compound (SMILES): COc1ccc2c(Cl)c(-c3cccnc3)ccc2c1Cl
InChIKey: HSQPJHLNSQHIOX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 304.18, ALogP 5.22, HBA 2, HBD 0, PSA 22.12, QED 0.65
Compound (SMILES): Cc1cc(Cl)n(CS(=O)(=O)n2cc(C3=CCCNC3)c3ccccc32)n1
InChIKey: GAYQDWLUBHUGLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective concentration for cAMP production in HeLa cells expressing human 5-HT6 receptors
Measurement: EC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.9, ALogP 3.01, HBA 6, HBD 1, PSA 68.92, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2CCCNC2)c2ccccc21
InChIKey: QUUSSZWUXRDTJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective concentration for cAMP production in HeLa cells expressing human 5-HT6 receptors
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.45, ALogP 3.35, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(I)cc2)c2ccccc12
InChIKey: OKUUVDKNWDYXIC-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.37, ALogP 4.12, HBA 4, HBD 0, PSA 42.31, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: AOENLUNXEDMDRT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards cloned Dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1Cc1ccccc1
InChIKey: MVZAPDAYTFZUSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 502.58, ALogP 5.64, HBA 8, HBD 1, PSA 86.34, QED 0.27
Compound (SMILES): CCc1c(C(=O)O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: WHYDOZDJTWFLEP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.45, ALogP 4.13, HBA 7, HBD 2, PSA 97.34, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3C)c3ccccc32)cc1
InChIKey: PZAWPDKWBFRVNN-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 368.5, ALogP 3.82, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: WJYDVXOBGXFRGI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards cloned Dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 4.47, HBA 5, HBD 1, PSA 51.29, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: DZKYLEMMURXALW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards cloned Dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.53, ALogP 3.82, HBA 5, HBD 1, PSA 51.29, QED 0.73
Compound (SMILES): CCc1c(C(N)=O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: UMFUSRXYNCISOO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.47, ALogP 3.53, HBA 7, HBD 2, PSA 103.13, QED 0.44
Compound (SMILES): CCc1c(C(=O)NC)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: XSUGKVVBKGFATM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.5, ALogP 3.79, HBA 7, HBD 2, PSA 89.14, QED 0.43
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: QJJTZXGUGNJLGS-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 369.49, ALogP 3.1, HBA 5, HBD 1, PSA 68.33, QED 0.72
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: NONBRWFULHRYKS-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 423.37, ALogP 4.82, HBA 4, HBD 0, PSA 42.31, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: BNXUKTBRYQQOIZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards cloned Dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.63, ALogP 3.52, HBA 6, HBD 1, PSA 51.29, QED 0.7
Compound (SMILES): COc1ccccc1N1CCC(C(=O)Nc2ccc(OC)c(N3CCN(C)CC3)c2)CC1
InChIKey: SYERHDJULLPKRY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards cloned Dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 3.31, HBA 6, HBD 1, PSA 57.28, QED 0.75
Compound (SMILES): C/N=C(\NS(=O)(=O)N(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: DZZVPUCUVGTNHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 3835 nM (pChEMBL 5.420000076293945)
Descriptors: MW 419.94, ALogP 2.53, HBA 4, HBD 1, PSA 77.37, QED 0.61
Compound (SMILES): c1ccc2cc(-c3cnco3)ccc2c1
InChIKey: UQGCSVOKHFBQIP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 195.22, ALogP 3.49, HBA 2, HBD 0, PSA 26.03, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)N/C(=N\C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: XSCJJQLOBRASRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 447.99, ALogP 3.31, HBA 4, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): C/N=C(\NS(=O)(=O)N(C)C(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KJHFLHCKJCJDEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.99, ALogP 3.3, HBA 4, HBD 1, PSA 77.37, QED 0.56
Compound (SMILES): CCN(C)S(=O)(=O)N/C(=N\C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NZJHFPDRRKJWFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 1871 nM (pChEMBL 5.730000019073486)
Descriptors: MW 433.97, ALogP 2.92, HBA 4, HBD 1, PSA 77.37, QED 0.58
Compound (SMILES): COc1ccc2cc(-n3ccnc3)ccc2c1
InChIKey: IARFMQDFBJWHDO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VFBQYYRPOZMAQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 1601 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.98, ALogP 3.06, HBA 4, HBD 1, PSA 77.37, QED 0.58
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LYGRHTQELOUVEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 474.03, ALogP 3.84, HBA 4, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CC(C)NC(=O)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: LERAXQLVZTWFBE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.39, ALogP 2.77, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCCCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: CROFSPLMEPFQJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 2584 nM (pChEMBL 5.590000152587891)
Descriptors: MW 488.06, ALogP 4.23, HBA 4, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCSCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RLWWXTRPQBXOMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 3526 nM (pChEMBL 5.449999809265137)
Descriptors: MW 478.04, ALogP 3.01, HBA 5, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: OFRANIBPBFPFGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 348.37, ALogP 2.34, HBA 7, HBD 1, PSA 102.55, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: YTNBKHZLNOMKDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 376.42, ALogP 3.12, HBA 7, HBD 1, PSA 102.55, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)N/C(=N\C)N1CC(c2cccnc2)C(c2ccc(Cl)cc2)=N1
InChIKey: QLJQDESLRXMWQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 9077 nM (pChEMBL 5.039999961853027)
Descriptors: MW 448.98, ALogP 2.7, HBA 5, HBD 1, PSA 90.26, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)N/C(=N\C(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MWBISTSXVQCEOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 476.05, ALogP 4.08, HBA 4, HBD 1, PSA 77.37, QED 0.48
Compound (SMILES): Nc1nc(-c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cn2nc(-c3ccco3)nc12
InChIKey: VSUCCGXUIGLIFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 479.54, ALogP 3.59, HBA 8, HBD 1, PSA 105.79, QED 0.41
Compound (SMILES): CC/N=C(\NS(=O)(=O)N(CC)CC)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ZGHTWMDBNONFFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 2864 nM (pChEMBL 5.539999961853027)
Descriptors: MW 462.02, ALogP 3.7, HBA 4, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VXVYAAXIGIEBPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 460, ALogP 3.45, HBA 3, HBD 1, PSA 77.37, QED 0.56
Compound (SMILES): Nc1nc(-c2cccc(C(=O)N3CCN(c4ccncc4)CC3)c2)cn2nc(-c3ccco3)nc12
InChIKey: ZQQWTWIOPPYFEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.51, ALogP 2.99, HBA 9, HBD 1, PSA 118.68, QED 0.43
Compound (SMILES): Nc1nc(-c2cccc(C(=O)N3CCOCC3)c2)cn2nc(-c3ccco3)nc12
InChIKey: BEPHPGXXHVMSCM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 390.4, ALogP 2.11, HBA 8, HBD 1, PSA 111.78, QED 0.57
Compound (SMILES): c1ccc2cc(-n3ccnc3)ccc2c1
InChIKey: LHAAPZJTEBPKBJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58