lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)OCC2.Cl
InChIKey: RYWXHEQNEXECJD-RSAXXLAASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OHDPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 357.41, ALogP 2.44, HBA 6, HBD 1, PSA 58.18, QED 0.77
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1SCCC2
InChIKey: BTCPLJSFXYRLAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNSK2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 312.32, ALogP 3.49, HBA 3, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIKey: LSKQRMBPLLMJRR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 290.24, ALogP 3.61, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIKey: VWTRBKIMTDCGDL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1OC
InChIKey: QDZQDIUUJDAORK-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of 2-azido-3-[125I]7,8-dibromodibenzo-pdioxin from C57BL/6J mouse liver AhR incubated for 20 mins by gamma counting based autoradiography
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.51
Compound (SMILES): O=C(CN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: QPJUVRIRYLMERM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.73, ALogP 4.21, HBA 9, HBD 2, PSA 98.49, QED 0.29
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: DYJWAINZWLNTNQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.7, ALogP 4.85, HBA 8, HBD 1, PSA 78.26, QED 0.32
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1
InChIKey: VLPQNEWDWXCJON-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 297.32, ALogP 0.6, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1
InChIKey: XRDVXQQZLHVEQZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of NAMPT in mouse cells assessed as reduction in NAD level after 48 hrs by mass spectrometry
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 427.43, ALogP 3.38, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
InChIKey: APSAUQSMWXXDST-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 255.7, ALogP 4.26, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(F)c2c1
InChIKey: NVRWXGKJXOBEQC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 253.28, ALogP 4.05, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(F)c2c1
InChIKey: NVDJGCDUAXDWHH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 239.25, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F
InChIKey: HXMFOYHQXLDGBG-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 287.72, ALogP 4.7, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F
InChIKey: JSKZNFLNBMGDAF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 273.69, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): COc1ccc2ccc(-c3cncc(F)c3)c(Cl)c2c1
InChIKey: RPIYHUIWRDPDMU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 287.72, ALogP 4.7, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Oc1ccc2ccc(-c3cncc(F)c3)c(Cl)c2c1
InChIKey: JCEKIEMNLATOCB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 273.69, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): COc1cncc(-c2ccc3ccc(OC)cc3c2Cl)c1
InChIKey: VEDXLNFHAQEVMU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 299.76, ALogP 4.57, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1cncc(-c2ccc3ccc(O)cc3c2Cl)c1
InChIKey: MOMSGXYFDHLLKW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 285.73, ALogP 4.27, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1ccc2ccc(-c3cncc(O)c3)c(Cl)c2c1
InChIKey: JDZSWHXANGNAGO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 285.73, ALogP 4.27, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Oc1cncc(-c2ccc3ccc(O)cc3c2Cl)c1
InChIKey: CFXIOEDBHCGEDY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cncnc3)c(Cl)c2c1
InChIKey: XHTUSXVMRHUIGE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): Oc1ccc2ccc(-c3cncnc3)c(Cl)c2c1
InChIKey: LUGXRTWVGQQQDE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): COc1ccc2ccc(-c3cncc4ccccc34)c(Cl)c2c1
InChIKey: MCOVGPFVWGBXTJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 319.79, ALogP 5.72, HBA 2, HBD 0, PSA 22.12, QED 0.47
Compound (SMILES): Oc1ccc2ccc(-c3cncc4ccccc34)c(Cl)c2c1
InChIKey: CUWBTTOKHGCTNW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH
Measurement: IC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 305.76, ALogP 5.41, HBA 2, HBD 1, PSA 33.12, QED 0.51
Compound (SMILES): CNCc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1
InChIKey: UEPOHWWKVBWCFV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1 delta (unknown origin) using PLSRTLpSVASLPGL as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 296.35, ALogP 3.01, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cn1cc(-c2ccnc3c2OCCNC3)c(-c2ccc(F)cc2)n1
InChIKey: RDUXJEGWTNOYDA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1 delta (unknown origin) using PLSRTLpSVASLPGL as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.36, ALogP 2.77, HBA 5, HBD 1, PSA 51.97, QED 0.79
Compound (SMILES): Cn1cc(-c2ccnc(C3COCCN3)c2)c(-c2ccc(F)cc2)n1
InChIKey: ZVSNVLKUNCNJEG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1 delta (unknown origin) using PLSRTLpSVASLPGL as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 338.39, ALogP 2.95, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): c1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: ZFJFYIOSTLFWJR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.39, ALogP 3.07, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: ABPMRHGOCCQDFC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.21, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: XKJCYPAWMASKGX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.84, ALogP 3.72, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccs3)CC2)c1Cl
InChIKey: BPQYPRDZEFGRKD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.28, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: HDONYUOCHXODQS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.44, ALogP 3.47, HBA 4, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Oc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: OCLCIUHCAHLFPM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 2.78, HBA 4, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Fc1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: WRHLCVDDLDKASN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.21, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: HRSTWOYEDHKWAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.84, ALogP 3.72, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccs3)CC2)cc1Cl
InChIKey: JKFIWLJVMRKLFE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 2541 nM (pChEMBL 5.590000152587891)
Descriptors: MW 327.28, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Oc1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: UCIZFJJDTYKVFG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 2.78, HBA 4, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccnc2)CC1
InChIKey: CNFWITKOFBJCHE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccnc3)CC2)c1Cl
InChIKey: QQOOJNNFPCENEO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.24, ALogP 3.71, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccc3ccccc23)CC1
InChIKey: YPOPWNSAWBPGOR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.47, ALogP 4.56, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccc4ccccc34)CC2)c1Cl
InChIKey: OJVGHPDSXXGXQT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.31, ALogP 5.47, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2csc3ccccc23)CC1
InChIKey: IQRVICMQFUJBJE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.5, ALogP 4.62, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): Clc1cccc(N2CCN(Cc3csc4ccccc34)CC2)c1Cl
InChIKey: BLVKQYQCYGVTBD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.34, ALogP 5.53, HBA 3, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2ccccc2)CC1
InChIKey: KTLQFDSKYMSRAD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 3.41, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Clc1cccc(N2CCN(Cc3ccccc3)CC2)c1Cl
InChIKey: OUFIPQCJZNQOMQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.25, ALogP 4.32, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: PFALMGBZVKYODL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 31.5, QED 0.77
Compound (SMILES): Clc1cccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)c1Cl
InChIKey: SVSNQBMLUDOWHS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.29, ALogP 4.8, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1
InChIKey: SLPPJSSITOXUMX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 272.36, ALogP 1.47, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1
InChIKey: ZXMGQAIKNOIWHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 272.36, ALogP 1.32, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): COc1c(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)nc(Cl)c2ccccc12
InChIKey: POSDXXHDYYVBFA-OZKNTWEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 562.07, ALogP 3.97, HBA 7, HBD 3, PSA 104.15, QED 0.41
Compound (SMILES): Cc1cc(C2=C(c3ccc(F)cc3)C(=O)NC2C)cc2c1OCC(=O)N2
InChIKey: DBJLPZIAKOMATO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 352.37, ALogP 2.89, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIKey: RVJIQAYFTOPTKK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant HSP90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.59, ALogP 3.6, HBA 9, HBD 2, PSA 90.46, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIKey: NEMHKCNXXRQYRF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.55, ALogP 2.3, HBA 8, HBD 1, PSA 129.46, QED 0.61
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccncc2C1
InChIKey: BGECQVFGWHCTBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: AXOSMMGWCJFHKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 2.84, HBA 5, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: NMNMXZAMLXAEMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.47, ALogP 2.12, HBA 6, HBD 2, PSA 118.28, QED 0.68
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: GBWFXYVAVDSWDW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 2.92, HBA 6, HBD 1, PSA 97.19, QED 0.68
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3COC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: PFMSCDXGGGWGEB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.57, ALogP 1.94, HBA 6, HBD 1, PSA 91.84, QED 0.74
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: QBTMLSOSPORBBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.62, ALogP 2.72, HBA 6, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VYUZFKRVLLXBRD-JZIKEGBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1184.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1
InChIKey: KTVJZUAZYBDWSQ-CDFUTJIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1224.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OXXARYIRJZWVPQ-IZYRQKRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1198.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TWBCIHKYFTWYCV-KVJHGWDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1210.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MJOXRJQZLVVZCL-DZGOFYRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1000.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CJYLEVUNMXXSAG-ZTNHBREUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 981.99, ALogP 5.13, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NTYJRAGMLUHRNV-DZGOFYRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 965.95, ALogP 4.59, HBA 9, HBD 7, PSA 225.05, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DSXDZHLLPRAKKT-XCRGKUJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 925.88, ALogP 3.72, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2
InChIKey: MDLAYXJCVDNKAB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat recombinant ACC1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.47, ALogP 3.15, HBA 6, HBD 1, PSA 93.11, QED 0.67
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: PSTHAQGLUUIJDB-CHSHITCJSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 621.66, ALogP 7.11, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1
InChIKey: SUKHPNUTRMBUST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 μL of compound in 8-point serial dilutions with concentrations ranging from 0.0086 to 18.75 μM, 20 nM of purified enzyme, and 250 μM of β-NAD+ in the 1× Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 μL of 5× quenching solution (20% formic acid and 500 nM [d]-nicotinamide in water). For the background control wells, 10 μL of the 5× quenching solution per well was added prior to the addition of β-NAD+.
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 524.62, ALogP 3.17, HBA 7, HBD 1, PSA 95.6, QED 0.46
Compound (SMILES): COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1
InChIKey: DYGBNAYFDZEYBA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 μL of compound in 8-point serial dilutions with concentrations ranging from 0.0086 to 18.75 μM, 20 nM of purified enzyme, and 250 μM of β-NAD+ in the 1× Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 μL of 5× quenching solution (20% formic acid and 500 nM [d]-nicotinamide in water). For the background control wells, 10 μL of the 5× quenching solution per well was added prior to the addition of β-NAD+.
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 494.59, ALogP 2.18, HBA 7, HBD 1, PSA 104.83, QED 0.53
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: BIHPYGVYKSQDLA-OFVILXPXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 533.65, ALogP 2.51, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCO5)c2)cc1
InChIKey: LHPLWSQPNALMBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.37, ALogP 4.77, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): COc1ccc2cc[nH]c2c1OCCNC[C@H]1COc2ccccc2O1
InChIKey: UOWWWPYFAPQMPE-HNNXBMFYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha-1D adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.41, ALogP 2.98, HBA 5, HBD 2, PSA 64.74, QED 0.64
Compound (SMILES): COc1ccc2ccoc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: HLAXELILYCMGLF-RSAXXLAASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha-1D adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 355.39, ALogP 3.25, HBA 6, HBD 1, PSA 62.09, QED 0.66
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)OCC2.Cl
InChIKey: RYWXHEQNEXECJD-RSAXXLAASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha-1D adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 357.41, ALogP 2.44, HBA 6, HBD 1, PSA 58.18, QED 0.77
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIKey: LSKQRMBPLLMJRR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.24, ALogP 3.61, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIKey: VWTRBKIMTDCGDL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): O=C(CN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: QPJUVRIRYLMERM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.73, ALogP 4.21, HBA 9, HBD 2, PSA 98.49, QED 0.29
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: DYJWAINZWLNTNQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.7, ALogP 4.85, HBA 8, HBD 1, PSA 78.26, QED 0.32
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1
InChIKey: VLPQNEWDWXCJON-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 297.32, ALogP 0.6, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1
InChIKey: XRDVXQQZLHVEQZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.43, ALogP 3.38, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1
InChIKey: SLPPJSSITOXUMX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 272.36, ALogP 1.47, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1
InChIKey: ZXMGQAIKNOIWHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 272.36, ALogP 1.32, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): COc1c(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)nc(Cl)c2ccccc12
InChIKey: POSDXXHDYYVBFA-OZKNTWEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO cells assessed as inhibition of DAMGO-induced increase in intracellular Ca2+ level incubated for 15 mins prior to DAMGO addition by microplate reader analysis
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 562.07, ALogP 3.97, HBA 7, HBD 3, PSA 104.15, QED 0.41
Compound (SMILES): CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIKey: RVJIQAYFTOPTKK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 442.59, ALogP 3.6, HBA 9, HBD 2, PSA 90.46, QED 0.54
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc(C#N)c1C
InChIKey: DAAWESBJYLHFAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.44, ALogP 4.74, HBA 5, HBD 0, PSA 67.39, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIKey: NEMHKCNXXRQYRF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 470.55, ALogP 2.3, HBA 8, HBD 1, PSA 129.46, QED 0.61
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccncc2C1
InChIKey: BGECQVFGWHCTBJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: AXOSMMGWCJFHKI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.48, ALogP 2.84, HBA 5, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: NMNMXZAMLXAEMU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.47, ALogP 2.12, HBA 6, HBD 2, PSA 118.28, QED 0.68
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: GBWFXYVAVDSWDW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.51, ALogP 2.92, HBA 6, HBD 1, PSA 97.19, QED 0.68
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3COC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: PFMSCDXGGGWGEB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.57, ALogP 1.94, HBA 6, HBD 1, PSA 91.84, QED 0.74
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: QBTMLSOSPORBBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.62, ALogP 2.72, HBA 6, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VYUZFKRVLLXBRD-JZIKEGBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1184.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1
InChIKey: KTVJZUAZYBDWSQ-CDFUTJIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in HN9.10 cell membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1224.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OXXARYIRJZWVPQ-IZYRQKRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in HN9.10 cell membranes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1198.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TWBCIHKYFTWYCV-KVJHGWDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in HN9.10 cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1210.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MJOXRJQZLVVZCL-DZGOFYRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1000.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CJYLEVUNMXXSAG-ZTNHBREUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in HN9.10 cell membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 981.99, ALogP 5.13, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NTYJRAGMLUHRNV-DZGOFYRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 965.95, ALogP 4.59, HBA 9, HBD 7, PSA 225.05, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DSXDZHLLPRAKKT-XCRGKUJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in HN9.10 cell membranes
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 925.88, ALogP 3.72, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2
InChIKey: MDLAYXJCVDNKAB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 = 17.28 nM (pChEMBL 7.760000228881836)
Descriptors: MW 407.47, ALogP 3.15, HBA 6, HBD 1, PSA 93.11, QED 0.67
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: PSTHAQGLUUIJDB-CHSHITCJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 621.66, ALogP 7.11, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: BIHPYGVYKSQDLA-OFVILXPXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 533.65, ALogP 2.51, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): COc1ccc2cc[nH]c2c1OCCNC[C@H]1COc2ccccc2O1
InChIKey: UOWWWPYFAPQMPE-HNNXBMFYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha-1B adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 354.41, ALogP 2.98, HBA 5, HBD 2, PSA 64.74, QED 0.64
Compound (SMILES): COc1ccc2ccoc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: HLAXELILYCMGLF-RSAXXLAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha-1B adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 355.39, ALogP 3.25, HBA 6, HBD 1, PSA 62.09, QED 0.66
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)OCC2.Cl
InChIKey: RYWXHEQNEXECJD-RSAXXLAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha-1B adrenoreceptor expressed in CHO cells after 30 mins
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.41, ALogP 2.44, HBA 6, HBD 1, PSA 58.18, QED 0.77
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIKey: LSKQRMBPLLMJRR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.24, ALogP 3.61, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIKey: VWTRBKIMTDCGDL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): O=C(CN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: QPJUVRIRYLMERM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.73, ALogP 4.21, HBA 9, HBD 2, PSA 98.49, QED 0.29
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: DYJWAINZWLNTNQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.7, ALogP 4.85, HBA 8, HBD 1, PSA 78.26, QED 0.32