lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5ccc6nccnc6c5)CC4)c3n2)cc1
InChIKey: GZNCTLDXQUBFSD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GNRH receptor assessed as inhibition of D-Trp6-GNRH-induced IP accumulation after 1 hr by rapid filtration assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 476.63, ALogP 5.56, HBA 6, HBD 0, PSA 49.56, QED 0.34
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): CC(=O)NC(C)(C)[C@@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-ZRRKCSAHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in CHO cells
Measurement: IC50 = 1938 nM (pChEMBL 5.710000038146973)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CC(=O)NC(C)(C)[C@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-R-MSH from human MC4R expressed in CHO cells after 1.5 hrs by scintillation counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CC(=O)NC(C)(C)[C@H]1CC2(CCN(C(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-PBWSGDRGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells assessed as stimulation of intracellular cAMP accumulation
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(Cl)C(=O)O)C(=O)O
InChIKey: FQUOPRSIELVFTB-AKGZTFGVSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.61, ALogP -0.25, HBA 4, HBD 4, PSA 137.92, QED 0.37
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(CC(=O)O)C(=O)O)C(=O)O
InChIKey: PGKLRXONCFHSCZ-GDVGLLTNSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 297.2, ALogP -0.77, HBA 5, HBD 5, PSA 175.22, QED 0.34
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: WTDWVLJJJOTABN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b infected human HuH7 replicon cells assessed as reduction in viral RNA level after 3 days by RT-PCR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 446.5, ALogP 3.23, HBA 5, HBD 2, PSA 99.85, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1
InChIKey: YYRVJJWBIQUZNR-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 328.48, ALogP 4.22, HBA 4, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)cc2)cc1
InChIKey: QNBMJPHGJSBCGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 941.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 535, ALogP 6.32, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
InChIKey: BYFMCKSPFYVMOU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.3, ALogP 2.55, HBA 4, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: XSXFFJJDVGJPJE-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 548.58, ALogP 3.71, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: HJOMTSHJHSGRKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 611.75, ALogP 3.67, HBA 10, HBD 2, PSA 111.22, QED 0.43
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)cc2)cc1
InChIKey: VRDAVFHETQPZNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 811.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIKey: UQBCHBGORUKRAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 610.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 535, ALogP 6.32, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIKey: HUZRXZVIBUNCKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): CCC(=O)N(Cc1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: AQTLLNFIIZDSEL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 0.448 nM (pChEMBL 9.350000381469727)
Descriptors: MW 421.59, ALogP 3.12, HBA 3, HBD 3, PSA 85.45, QED 0.43
Compound (SMILES): CCC(=O)/C(=C\c1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: LXDISLJEMANODO-MOHJPFBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.59, ALogP 3.99, HBA 3, HBD 3, PSA 82.21, QED 0.33
Compound (SMILES): CCC(=O)/C(=C/c1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: LXDISLJEMANODO-HKOYGPOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 418.59, ALogP 3.99, HBA 3, HBD 3, PSA 82.21, QED 0.33
Compound (SMILES): CCC(=O)N(Cc1cccc(C)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: MZSFZQSYRHNECT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 364.53, ALogP 4.44, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MEFKEPWMEQBLKI-AIRLBKTGSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Activity of human PNMT V53A mutant assessed as phenylethanolamine methylation
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.45, ALogP -3.26, HBA 11, HBD 4, PSA 185.46, QED 0.34
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3cc(F)ccc3F)CC2)C1
InChIKey: JOIKNLCNOLUIEO-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 566.57, ALogP 3.85, HBA 4, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3oc(-c4ccc(Cl)cc4)nc3C)c2)cc1
InChIKey: ZIBSWHKBQDUZFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3sc(-c4ccc(Cl)cc4)nc3C)c2)cc1
InChIKey: HXOBOMSWNSTKJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 537.04, ALogP 6.74, HBA 6, HBD 1, PSA 88.96, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)sc3C)c2)cc1
InChIKey: HPRCKBOWJYALMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 537.04, ALogP 6.74, HBA 6, HBD 1, PSA 88.96, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccccc4Cl)oc3C)c2)cc1
InChIKey: CBAMKUWAFADTHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): O=CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: LVAYTHPNGILWPF-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 299.33, ALogP 0.72, HBA 4, HBD 2, PSA 70, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: UNKSWQVJNKCXOO-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.04, ALogP 4.22, HBA 4, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C(F)(F)F
InChIKey: UCUHPRBZQBMMNA-MVBJNABHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 545.94, ALogP 4.29, HBA 5, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: FGIKBEHQPSXRFZ-CHWFTXMASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase1 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.32, ALogP -1.82, HBA 7, HBD 5, PSA 142.11, QED 0.44
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4cccc(Cl)c4)oc3C)c2)cc1
InChIKey: FONBZQATAUXFLY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(F)cc4)oc3C)c2)cc1
InChIKey: VKTPKSCHNKUPDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 504.51, ALogP 5.76, HBA 6, HBD 1, PSA 102.1, QED 0.31
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: ZOPUASBAPJLYBB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 332.32, ALogP 3.49, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CN1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1
InChIKey: VUWKQWOFKSEXGA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 302.76, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey: FGIKBEHQPSXRFZ-GWOFURMSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase1 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 304.32, ALogP -1.82, HBA 7, HBD 5, PSA 142.11, QED 0.44
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C(C)(C)C)cc4)oc3C)c2)cc1
InChIKey: IDHIDEDZMRDHGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 542.63, ALogP 6.92, HBA 6, HBD 1, PSA 102.1, QED 0.24
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)c2)cc1
InChIKey: MKYKWIGWLDLXHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2885 nM (pChEMBL 5.539999961853027)
Descriptors: MW 562.62, ALogP 7.29, HBA 6, HBD 1, PSA 102.1, QED 0.19
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(N5CCOCC5)cc4)oc3C)c2)cc1
InChIKey: YOQQPFKATOJNLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 571.63, ALogP 5.46, HBA 8, HBD 1, PSA 114.57, QED 0.26
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C#N)cc4)oc3C)c2)cc1
InChIKey: LDOTVBJQMMQROS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 511.53, ALogP 5.49, HBA 7, HBD 1, PSA 125.89, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(COc3cccc(CN(CC(=O)O)C(=O)Oc4ccc(C)cc4)c3)c(C)o2)cc1
InChIKey: FFHBRHCAYNKEBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 516.55, ALogP 5.63, HBA 7, HBD 1, PSA 111.33, QED 0.29
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: MXIOGEZGIZYSII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.57, ALogP 4.39, HBA 7, HBD 0, PSA 83.01, QED 0.37
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC
InChIKey: GQGMGPZPVHWSRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 547.63, ALogP 3.79, HBA 8, HBD 0, PSA 107.92, QED 0.34
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC
InChIKey: HLGHAHZUUARNCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 519.62, ALogP 4.22, HBA 8, HBD 0, PSA 90.85, QED 0.36
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C)cc4)oc3C)c2)cc1
InChIKey: QQURUBZIWQUADK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 500.55, ALogP 5.93, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C(C)C)cc4)oc3C)c2)cc1
InChIKey: OLZIRYIUFPHXPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 528.61, ALogP 6.75, HBA 6, HBD 1, PSA 102.1, QED 0.24
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)c2)cc1
InChIKey: GLBHSLFQNFPRMJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 554.52, ALogP 6.64, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3)CC2)C1
InChIKey: SLAGVDVFVOTFNB-HSZRJFAPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 531.58, ALogP 2.08, HBA 5, HBD 2, PSA 84.99, QED 0.55
Compound (SMILES): COc1cc(-c2cnc3cc(C)cc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC
InChIKey: QVRUUIVCOVCNGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.66, ALogP 4.1, HBA 8, HBD 0, PSA 107.92, QED 0.33
Compound (SMILES): COc1cc(-c2cnc3cc(F)cc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: JAWKHVZHKTWGST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.56, ALogP 4.53, HBA 7, HBD 0, PSA 83.01, QED 0.36
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: OULZBAGEWRZSEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 485.54, ALogP 4.46, HBA 7, HBD 0, PSA 83.01, QED 0.4
Compound (SMILES): CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
InChIKey: GQNZGCARKRHPOH-RQIKCTSVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 898.05, ALogP 3.91, HBA 18, HBD 1, PSA 218.19, QED 0.15
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4C(=O)CCc5ccccc54)nc3cc1C2
InChIKey: YXAAGFHRLUCKJU-VWLOTQADSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 426.48, ALogP 2.73, HBA 4, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): O=C1CCc2ccccc2N1Cc1ccc2cc3c(cc2n1)C[C@@]1(C3)C(=O)Nc2ncccc21
InChIKey: GCWWLFCJNPWAEP-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.51, ALogP 4.1, HBA 4, HBD 1, PSA 75.19, QED 0.5
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(Cn4c(=O)n5c6c(cccc64)NC(=O)C5)nc3cc1C2
InChIKey: NIDRSUIUJBMPLL-VWLOTQADSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.47, ALogP 1.37, HBA 7, HBD 2, PSA 118.33, QED 0.43
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCCC2)c1
InChIKey: VJLLKKNPFAWXSC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 512.99, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.36
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCC2)c1
InChIKey: JBCVQQAMZPGYCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 498.96, ALogP 5.85, HBA 6, HBD 1, PSA 102.1, QED 0.39
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCC2)c1
InChIKey: DBKTZXWSVJBIFZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.94, ALogP 5.46, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OCC2CC2)c1
InChIKey: LCGZOVMJVMQILM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.94, ALogP 5.32, HBA 6, HBD 1, PSA 102.1, QED 0.42
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CC#N)c1O
InChIKey: FFXAXBWNIHNCFR-AWNIVKPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.22, ALogP 0.67, HBA 7, HBD 2, PSA 137.85, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: HTXMSBSZASVVFP-OAQYLSRUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 566.02, ALogP 2.74, HBA 5, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: WLUISUFZNRYUDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 4.82, HBA 7, HBD 0, PSA 65.94, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(C)c4)c3n2)cc(OC)c1OC
InChIKey: GIEHCMJOLMYDLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 485.58, ALogP 5.13, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(C(=O)N5CCOCC5)c(C)c4)c3n2)cc(OC)c1OC
InChIKey: BUNXZYXBVGVIPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 499.57, ALogP 4.77, HBA 7, HBD 0, PSA 83.01, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)cc(OC)c1OC
InChIKey: CSIZOJIMVWNMST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 489.55, ALogP 4.96, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): O=C1Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc(c32)N1
InChIKey: RHLIRPJERFVMBK-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488.51, ALogP 2.74, HBA 7, HBD 2, PSA 110.91, QED 0.4
Compound (SMILES): CN1C(=O)Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)NC(=O)N3C)c3cccc1c32
InChIKey: NESIWEIPQDJTFW-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.5, ALogP 1.39, HBA 7, HBD 1, PSA 109.54, QED 0.43
Compound (SMILES): CN1C(=O)Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc1c32
InChIKey: GPGDUEJARULTDS-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 502.53, ALogP 2.76, HBA 7, HBD 1, PSA 102.12, QED 0.4
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CC5CC(=O)Nc6cccc4c65)nc3cc1C2
InChIKey: BKBXKZHHJMLDJU-KKFPZRRJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.5, ALogP 2.7, HBA 5, HBD 2, PSA 94.64, QED 0.58
Compound (SMILES): CCCOC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: GAVIDKXVNZRKJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 472.93, ALogP 5.32, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: UJIBXDMNCMEJAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 444.87, ALogP 4.54, HBA 6, HBD 1, PSA 102.1, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: RMNQHMQKUFGTQZ-OAQYLSRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 (receptor)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 549.57, ALogP 2.22, HBA 5, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3cc(F)ccc3F)CC2)C1
InChIKey: QIBDSCJTWMYQTC-OAQYLSRUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 567.56, ALogP 2.36, HBA 5, HBD 2, PSA 84.99, QED 0.48
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4C)c3n2)cc(OC)c1OC
InChIKey: BJKIDAJALFVMDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 485.58, ALogP 5.13, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4F)c3n2)cc(OC)c1OC
InChIKey: QGHDWXGDKDWKGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 489.55, ALogP 4.96, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1
InChIKey: BUYQNLCSZXGAEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 569.73, ALogP 3.89, HBA 7, HBD 0, PSA 86.71, QED 0.36
Compound (SMILES): Cc1cc(-c2cccc3ncc(-c4ccc(C(=O)N5CCOCC5)c(C)c4)nc23)ccc1CN1CCOCC1
InChIKey: QTMBJAFKWNRRDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 522.65, ALogP 4.89, HBA 6, HBD 0, PSA 67.79, QED 0.37
Compound (SMILES): O=C1CC2CN(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc(c32)N1
InChIKey: QPMNQIHFIPFQSE-CFLNXXHPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 473.54, ALogP 4.06, HBA 5, HBD 2, PSA 87.22, QED 0.46
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CC5(C)CC(=O)Nc6cccc4c65)nc3cc1C2
InChIKey: BPFRJWCFOHDGJV-GEVKEYJPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 467.53, ALogP 2.87, HBA 5, HBD 2, PSA 94.64, QED 0.57
Compound (SMILES): CC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)Nc3ncccc31)C2
InChIKey: POPMFYTWOQSHIL-BDCODIICSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 487.56, ALogP 4.24, HBA 5, HBD 2, PSA 87.22, QED 0.44
Compound (SMILES): CCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)NC(=O)N1C)C2
InChIKey: YTNSSBQNYOFYGN-CPRJBALCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 481.56, ALogP 3.26, HBA 5, HBD 2, PSA 94.64, QED 0.56
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc12)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: WGABJRKLOKEWKR-BDCODIICSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma assessed as transcriptional activity
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 556.53, ALogP 3.74, HBA 9, HBD 3, PSA 151.7, QED 0.41
Compound (SMILES): N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIKey: CERJQPWNRISSQS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 442.95, ALogP 6.18, HBA 5, HBD 1, PSA 76.86, QED 0.33
Compound (SMILES): Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)ccc1C(=O)N1CCOCC1
InChIKey: PDNNOFTUQUSMHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 526.61, ALogP 4.72, HBA 6, HBD 0, PSA 67.79, QED 0.38
Compound (SMILES): Cc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)ccc1C(=O)N1CCOCC1
InChIKey: GBRGJHQHNKMEPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 544.6, ALogP 4.86, HBA 6, HBD 0, PSA 67.79, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1
InChIKey: LBZZVBOHWAZYRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 515.61, ALogP 4.83, HBA 6, HBD 0, PSA 44.73, QED 0.38
Compound (SMILES): c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@H]3CCCc4cccnc43)cc2)nc1
InChIKey: YPTODVXKEJXEET-LJAQVGFWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2b receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.64, ALogP 5.72, HBA 5, HBD 2, PSA 69.73, QED 0.28
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: POXFWGOYGQTRMD-SECBINFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.78, ALogP 2.41, HBA 6, HBD 2, PSA 80.21, QED 0.76
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: POXFWGOYGQTRMD-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor assessed as inhibition of [35S]GTPgammaS binding after 15 mins by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 317.78, ALogP 2.41, HBA 6, HBD 2, PSA 80.21, QED 0.76
Compound (SMILES): CCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)Nc3ncccc31)C2
InChIKey: NCUQDQRRJWAEPD-NLIBRCFJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production in the presence of 50% human serum
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 501.59, ALogP 4.63, HBA 5, HBD 2, PSA 87.22, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3F)nncc2c1
InChIKey: WAKUIUNRDNSMQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to Lck by scintillation proximity assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.45, ALogP 5.3, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCCCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1
InChIKey: BQPFJKYLPCZFDB-BFHYXJOUSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 349.39, ALogP 0.3, HBA 8, HBD 2, PSA 115.03, QED 0.77
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: YIIUPUWFCBAYMU-ARFHVFGLSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV1 thymidine kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.38, ALogP 0.62, HBA 8, HBD 2, PSA 115.03, QED 0.7
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(Cc4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: YSZNONLNIIELSQ-GVDBMIGSSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of human TK1 by liquid scintillation counting
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 383.41, ALogP 0.55, HBA 8, HBD 2, PSA 115.03, QED 0.66
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CC4CCCC4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: DXQTXFIMYPXSKO-ARFHVFGLSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.43, ALogP 0.69, HBA 8, HBD 2, PSA 115.03, QED 0.79
Compound (SMILES): O=C(O)c1cc(F)c(F)cc1-c1ccc(CCc2nc(CC3CCCCC3)c[nH]2)cc1
InChIKey: WRTOIQWQOCBQCT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 424.49, ALogP 5.96, HBA 2, HBD 2, PSA 65.98, QED 0.49
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccnc3C(=O)O)cc2)n1
InChIKey: PQISNHZUGIWXPU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 377.49, ALogP 4.93, HBA 3, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C(=O)O)n3)cc2)n1
InChIKey: ZCNDXFIXQKOLSQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.49, ALogP 4.93, HBA 3, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1ccccc1Cl
InChIKey: ZBQGQODXTZYKLE-CAOOACKPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.6, ALogP 3.57, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): C=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
InChIKey: LLAHJUDHJREWBP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 408.51, ALogP 4.76, HBA 4, HBD 2, PSA 72.94, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIKey: NSOPBBBAYUYNKP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.624 nM (pChEMBL 9.210000038146973)
Descriptors: MW 428.41, ALogP 2.77, HBA 9, HBD 1, PSA 133.14, QED 0.34
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: MXAUIAYYRYRHPY-NGZAGFBYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.5, ALogP 3.27, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCNCC4)cc3)nc12
InChIKey: FJMYVHKWFNIERC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 320.4, ALogP 2.8, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CN1CCCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: RRMZVMRBJRDAFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 334.42, ALogP 3.49, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): CN1CCCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1
InChIKey: ZLFRATDTTALTRO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 334.42, ALogP 3.14, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): CN1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1
InChIKey: FKYXYTRRMYNSQO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.42, ALogP 3.14, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): CC(C)N1CCCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: PQFMYQNBODJBRE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.48, ALogP 4.26, HBA 3, HBD 2, PSA 75.01, QED 0.73