lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2C#N)s1
InChIKey: OOKAYBMMWNSBPA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.39, ALogP 3.47, HBA 9, HBD 2, PSA 129.66, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1
InChIKey: SGOFFNQMBSXTRU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(O)c3)ncc2C#N)s1
InChIKey: NYRVLHGVDPPWJS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.4, ALogP 3.27, HBA 8, HBD 3, PSA 106.75, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: UFUGKBGESCNADR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 435.51, ALogP 3.04, HBA 9, HBD 2, PSA 116.06, QED 0.63
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: CSSKMDOTUWJHLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.46, ALogP 4.96, HBA 8, HBD 2, PSA 105.87, QED 0.35
Compound (SMILES): N#CCN(Cc1ccccc1)Cc1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: CJFJGNGFFLNDIH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Uncompetitive inhibition of human recombinant cathepsin B endopeptidase activity using Z-Arg-Arg-AMC substrate assessed as inhibition constant for enzyme-substrate-inhibitor complex
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 348.36, ALogP 3.37, HBA 6, HBD 1, PSA 103.29, QED 0.42
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: MFUWMPKHVOQTMZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: MFUWMPKHVOQTMZ-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): COc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from recombinant human D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): NC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-SECBINFHSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGFR (unknown origin)
Measurement: IC50 = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGFR (unknown origin)
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGFR (unknown origin)
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGFR (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1OC
InChIKey: GYBGSRCFWGEOKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 381.47, ALogP 3.58, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CN1CCC(c2ccccc2)=C(C(=O)OCCc2cccc3ccccc23)C1
InChIKey: KPAAMRKQCRIZJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 371.48, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CN1CCC(c2ccccc2F)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: MWFQIDNMZVEVKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 381.45, ALogP 3.64, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3cccc(F)c3)CCN(C)C2)cc1OC
InChIKey: FWYPQEHHZLGOPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.46, ALogP 3.72, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): CN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: WEVVZJGQIWKFOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 363.46, ALogP 3.5, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: NVTIISFGYLGRFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 377.48, ALogP 3.89, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCc2ccc(OC)cc2)C1
InChIKey: ZQHWFHCBXAHFCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 379.5, ALogP 4.35, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): C#CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: HHHVDWVNPMQYAK-SFYZADRCSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 256.26, ALogP -0.98, HBA 4, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)Nc1ccccc1)C(=O)O)C(=O)O
InChIKey: XNKGBYZPORNNFG-KOLCDFICSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 294.31, ALogP 0.91, HBA 4, HBD 4, PSA 129.72, QED 0.56
Compound (SMILES): CN(C)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: FIIQKOKSTDBCFV-RQJHMYQMSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 246.26, ALogP -0.64, HBA 4, HBD 3, PSA 120.93, QED 0.55
Compound (SMILES): CCN(CC)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZGOACODHVDVPFP-BDAKNGLRSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 274.32, ALogP 0.14, HBA 4, HBD 3, PSA 120.93, QED 0.55
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)N1CCCCC1)C(=O)O)C(=O)O
InChIKey: SQAQCKBLWJVQAX-ZJUUUORDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 286.33, ALogP 0.28, HBA 4, HBD 3, PSA 120.93, QED 0.62
Compound (SMILES): CC(C)(C)ONC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZVLQXZKBRAEEDB-SFYZADRCSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 290.32, ALogP 0.12, HBA 5, HBD 4, PSA 138.95, QED 0.47
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NOCc1ccccc1)C(=O)O)C(=O)O
InChIKey: ZKSKFGAGRKUTPH-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 324.33, ALogP 0.52, HBA 5, HBD 4, PSA 138.95, QED 0.46
Compound (SMILES): CN(O)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: YWTXUGAXXGHUOR-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 248.24, ALogP -0.88, HBA 5, HBD 4, PSA 141.16, QED 0.34
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: CYNWXFDDCZREMK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.57, ALogP 5.8, HBA 4, HBD 2, PSA 67.48, QED 0.35
Compound (SMILES): Nc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
InChIKey: ZGHTVVBYVVYAHB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.59, ALogP 5.85, HBA 4, HBD 2, PSA 67.48, QED 0.27
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(OC)cc4)ccc2c13
InChIKey: BNTOBHKNATVJRV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 414.53, ALogP 5.44, HBA 4, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(OC)cc4)ccc2c13
InChIKey: KAVJRUFVDNKWQL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 442.58, ALogP 6.22, HBA 4, HBD 1, PSA 50.69, QED 0.4
Compound (SMILES): O=C1N=C2C(=C1NCCCc1ccccc1)c1ccc(Sc3ccc(OO)cc3)c3cccc2c13
InChIKey: OHUMWVDIZFUPRC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 478.57, ALogP 6.12, HBA 5, HBD 2, PSA 70.92, QED 0.18
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(C(C)C)cc4)ccc2c13
InChIKey: RRAOKGXYLVNIAW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 410.52, ALogP 6.2, HBA 3, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(C(C)C)cc4)ccc2c13
InChIKey: XWZAPHLZFDMUHL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 50.69, QED 0.37
Compound (SMILES): CC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
InChIKey: UQGNXYDWNJQPQF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.59, ALogP 7.03, HBA 3, HBD 1, PSA 50.69, QED 0.28
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: VWXKRYCZXIHSPX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.51, ALogP 3.84, HBA 4, HBD 1, PSA 44.7, QED 0.8
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: WIAHPNNINQUXBH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 405.57, ALogP 4.62, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): O=C1N=C2C(=C1NCCCc1ccccc1)c1ccc(N3CCSCC3)c3cccc2c13
InChIKey: UIMDYSCARYVYQT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 439.58, ALogP 4.67, HBA 4, HBD 1, PSA 44.7, QED 0.57
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: SGWMAESMAPTEEP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by ITC assay
Measurement: Kd = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.52, ALogP 5.02, HBA 4, HBD 2, PSA 67.48, QED 0.45
Compound (SMILES): O=C(O)Cc1cs/c(=N\C(=O)CS(=O)(=O)Cc2ccc3ccccc3c2)n1O
InChIKey: QNCNQHCDQMPPGD-HNENSFHCSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Displacement of [13C]-2OG from catalytic domain of PHD2 (181 to 426) (unknown origin) expressed in Escherichia coli
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.47, ALogP 1.61, HBA 7, HBD 2, PSA 126.03, QED 0.58
Compound (SMILES): COc1ccccc1OCCNC[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-QHCPKHFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): c1ccc(OCCNCC2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): c1ccc(OCCNC[C@H]2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-DEOSSOPVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DLYCRJBHFXFNNZ-HPBYZVIZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): C[C@H](CCOc1cccnc1)N(C)C
InChIKey: CJOVRHGBQYDTNU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 194.28, ALogP 1.8, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): C[C@H](CCOn1cccn1)N(C)C
InChIKey: GBAFYHSHUNTLNB-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 183.25, ALogP 0.65, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): C[C@H](CCOc1nc(Br)cn1C)N(C)C
InChIKey: BLXVYQSFONFXJI-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.18, ALogP 1.9, HBA 4, HBD 0, PSA 30.29, QED 0.82
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human 3:2 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells after 30 mins by FLIPR membrane potential blue assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOc1nccs1)N(C)C
InChIKey: YQLLVKHAIUKIIW-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 200.31, ALogP 1.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[C@H](CCOc1cnccn1)N(C)C
InChIKey: RQNVFRQAQKESBK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 195.27, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells after 30 mins by FLIPR membrane potential blue assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
InChIKey: PYWVMKQJDLHKMQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by scintillation counting
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2cccnc12
InChIKey: ZQUOAIISQYYMQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 after 1.5 hrs
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
InChIKey: AROYESYOAIFFDX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by scintillation counting
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cncc2ccccc12
InChIKey: HNYKNGYYMXLUFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by scintillation counting
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(Cl)cc2c1
InChIKey: IJOWGZZHIHYYGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 after 1.5 hrs
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 513.88, ALogP 4.69, HBA 5, HBD 1, PSA 65.54, QED 0.46
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ncccc2c1
InChIKey: UNXSKPWKGQDDCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 after 1.5 hrs
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 479.43, ALogP 4.03, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK1/ERK2 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK1/ERK2 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Myosin light chain kinase 2, skeletal/cardiac muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1R3
Assay: Inhibition of MYLK2 (unknown origin) in presence of ATP
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Myosin light chain kinase 2, skeletal/cardiac muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1R3
Assay: Inhibition of MYLK2 (unknown origin) in presence of ATP
Measurement: IC50 = 24860 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Myosin light chain kinase 2, skeletal/cardiac muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1R3
Assay: Inhibition of MYLK2 (unknown origin) in presence of ATP
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NNc1ccccc1)C(=O)O)C(=O)O
InChIKey: VJGPPVUHQVJHJM-KOLCDFICSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 309.32, ALogP 0.41, HBA 5, HBD 5, PSA 141.75, QED 0.42
Compound (SMILES): N[C@@H](C[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIKey: FOWLPLJQDVNWOP-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 324.33, ALogP 0.81, HBA 5, HBD 4, PSA 138.95, QED 0.53
Compound (SMILES): N#CCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: LBUMBNGDQWIQCM-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 200.19, ALogP -0.21, HBA 4, HBD 3, PSA 124.41, QED 0.54
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NO)C(=O)O)C(=O)O
InChIKey: VMZWGONYFYNQHE-UHNVWZDZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 234.21, ALogP -1.23, HBA 5, HBD 5, PSA 149.95, QED 0.27
Compound (SMILES): NCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: GCNPPUQKACZOES-UHNVWZDZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 190.2, ALogP -1.16, HBA 4, HBD 4, PSA 126.64, QED 0.42
Compound (SMILES): NCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: APZMCUMLPRUVCO-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 204.23, ALogP -0.77, HBA 4, HBD 4, PSA 126.64, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1CCCN[C@H](C(=O)O)C1
InChIKey: RUDCXNDTVSNUGN-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 187.19, ALogP -0.09, HBA 3, HBD 3, PSA 86.63, QED 0.56
Compound (SMILES): Nc1nc2ccccc2c2cc(-c3ccco3)nn12
InChIKey: GCEXNVIZJIGQML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 250.26, ALogP 2.72, HBA 5, HBD 1, PSA 69.35, QED 0.56
Compound (SMILES): CCCN(c1ccon1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: JFDYRYFOZRGFBC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 326.34, ALogP 3.82, HBA 3, HBD 0, PSA 46.34, QED 0.65
Compound (SMILES): CCCN(c1cccc(C#N)c1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: YVQQXCIARSSGNM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.4, ALogP 4.7, HBA 2, HBD 0, PSA 44.1, QED 0.6
Compound (SMILES): CCCN(c1cccc(S(C)(=O)=O)c1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: ZYEADHURPDHKRY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 413.48, ALogP 4.24, HBA 3, HBD 0, PSA 54.45, QED 0.54
Compound (SMILES): O=P(Nc1cc(F)ccc1-n1cccn1)(c1ccccc1)c1ccccc1
InChIKey: BXDCBYARCQQTBD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 377.36, ALogP 4.35, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): O=P(NCc1ccccc1-c1cccnc1)(c1ccccc1)c1ccccc1
InChIKey: DHYYFTONAREHFK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.42, ALogP 4.77, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): CCCN(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: PRXWWJUWFYAFRK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 336.38, ALogP 4.23, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
InChIKey: QLYYCUQQWPWCAB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by scintillation counting
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 479.43, ALogP 4.03, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: UZRQUYOHSFAJFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(Cl)cc2c1
InChIKey: WNGWFFRYQWCYAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 after 1.5 hrs
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 527.91, ALogP 5.08, HBA 5, HBD 1, PSA 65.54, QED 0.41
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ncccc2c1
InChIKey: QBOUKBSEZKCZOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 after 1.5 hrs
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=C1CCc2cc(C(O)c3ccncc3)cc3c2N1CC3
InChIKey: LMKFQLJABRFIRD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.33, ALogP 2, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): O=C1CCc2cc(Cc3ccncc3)cc3c2N1CC3
InChIKey: TWPPKKSXNRKDOH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 264.33, ALogP 2.51, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): C=C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: CXLKZWZMINMQCK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 276.34, ALogP 2.98, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): CC(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: OTELQVBJAIQHDO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 278.36, ALogP 3.07, HBA 2, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CC(C)C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: QWDAAGTUPWTYTM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.41, ALogP 3.7, HBA 2, HBD 0, PSA 33.2, QED 0.87
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)C3CCCCC3)cc3c2N1CC3
InChIKey: BGVITKFVLQMQLA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 346.47, ALogP 4.63, HBA 2, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): O=C1CCc2cc(C(O)(c3ccccc3)c3ccncc3)cc3c2N1CC3
InChIKey: DORBQYJIKXWGNW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 356.43, ALogP 3.2, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): O=C1CCc2cc(C(c3ccccc3)c3ccncc3)cc3c2N1CC3
InChIKey: XTUAMKWTONRPOP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.43, ALogP 4.1, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): COc1ccccc1C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: URABBVHZBALPIN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): COc1cccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: PQMAAJJDEGAAEZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): COc1ccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIKey: HBGOJLPUGWUXFV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3cccc(F)c3)cc3c2N1CC3
InChIKey: ZZBHFQHOABMONM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 358.42, ALogP 4.24, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3ccc(F)cc3)cc3c2N1CC3
InChIKey: LWKVNAFICMOXCO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 358.42, ALogP 4.24, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3cccc(Cl)c3)cc3c2N1CC3
InChIKey: CWQIYOHKMPSADC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.87, ALogP 4.75, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3ccc(Cl)cc3)cc3c2N1CC3
InChIKey: OEOFQWGTPGDJIF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 374.87, ALogP 4.75, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): Cc1cccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: FKYHZGBEOXUCRX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 354.45, ALogP 4.41, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(c3ccncc3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3c2N1CC3
InChIKey: NFARRSJDQSVNRS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 476.42, ALogP 6.13, HBA 2, HBD 0, PSA 33.2, QED 0.43
Compound (SMILES): O=C1CCc2cc(C(O)c3cccnc3)cc3c2N1CC3
InChIKey: NSWXDZFUDWRMOK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.33, ALogP 2, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): O=C1CCc2cc(Cc3cccnc3)cc3c2N1CC3
InChIKey: MRAMDCYJSHLAPU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 264.33, ALogP 2.51, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): C=C(c1cccnc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: BRYLCNFHTASCHP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 276.34, ALogP 2.98, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): CC(c1cccnc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: XWFBFBBCLZMQRF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 278.36, ALogP 3.07, HBA 2, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): O=C1CCc2cc(C(c3ccccc3)c3cccnc3)cc3c2N1CC3
InChIKey: HIKPYRJBXFYBLG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 340.43, ALogP 4.1, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): COc1ccccc1C(c1cccnc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ZFAYMNZFQOEKNJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): Cc1cccc(C(c2cccnc2)c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: SEIHBIOLOCLVGP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.45, ALogP 4.41, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1CCc2cc(C(c3cccnc3)c3cccc(Cl)c3)cc3c2N1CC3
InChIKey: CSLHEZWDQXNXJA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 374.87, ALogP 4.75, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): O=C1CCc2cc(C(c3ccc(F)cc3)c3cccnc3)cc3c2N1CC3
InChIKey: XHJSBSUZQWMMHG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.42, ALogP 4.24, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(cc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: HMEKXQYELFBFSO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.77, ALogP 1.81, HBA 6, HBD 0, PSA 58.16, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(cc(OCc3ccc(Cl)c(C(F)(F)F)c3)n2C)n(C)c1=O
InChIKey: TXKXESVRMJEVTR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.77, ALogP 2.83, HBA 6, HBD 0, PSA 58.16, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(cc(OCc3ccc4ccccc4c3)n2C)n(C)c1=O
InChIKey: YYJBFSNDZBRUFS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.31, HBA 6, HBD 0, PSA 58.16, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(cc(-n3cc(-c4ccc(Cl)cc4)nn3)n2C)n(C)c1=O
InChIKey: RWDJCJAJXOOBDM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.8, ALogP 1.48, HBA 8, HBD 0, PSA 79.64, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: NJLQPMNFRKDJIR-VMPITWQZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 246.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 325.37, ALogP 1.75, HBA 6, HBD 0, PSA 58.16, QED 0.74