lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCC[n+]1ccc(O)cc1.[Cl-]
InChIKey: WJKMNMAXAWEWQO-BOXHHOBZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 636.17, ALogP 2.79, HBA 8, HBD 3, PSA 145.99, QED 0.15
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) by FRET method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (679 to 1087 residues) (unknown origin) using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): O=C1c2cc(Cc3cc(F)cc(F)c3)nn2CC[C@H](CO)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: SZLZNFDCRGBJIA-HXUWFJFHSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Stabilization of human ClpP in human MDA-MB-231 cells assessed as melting temperature at 10 uM measured after 8 hrs by cellular thermal shift assay (CETSA) (Rvb = 61 degreeC)
Measurement: Kd = 181.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 465.42, ALogP 4.18, HBA 4, HBD 1, PSA 58.36, QED 0.58
Compound (SMILES): O=C(NCCCl)c1ccc2c3c1CCN3CCNC2
InChIKey: VYJNYPBHCZIIGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.77, ALogP 1.12, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CCOC(=O)C(CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: XAOVAHIVSTXEEA-QXKWXLKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-Deltorphin from DOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.58, ALogP 5.04, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): COc1cc(CNCCC2CCCCC2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: KCHUSIVVSOGTQZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human KOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 383.49, ALogP 4.04, HBA 5, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): COc1cc2sc(C(=O)NC[C@@H](C)C(=O)O)c(F)c2cc1OC
InChIKey: SZVFEXPXGOVVPD-SSDOTTSWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.36, ALogP 2.51, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCc1cn(C)cn1.Cl
InChIKey: MPVQRFNCXCHNCE-QQTWVUFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 610.11, ALogP 1.62, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: IQATXUNRDOHKQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.42, ALogP -0.07, HBA 5, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): O=C(O)c1cc(/C=C/C2=CC(=C3C(=O)c4ccccc4C3=O)c3ccccc3O2)ccc1O
InChIKey: RNYNTOPTCAUYGB-PKNBQFBNSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Binding affinity to biotinylated human glycolate oxidase by surface plasmon resonance analysis
Measurement: Kd = 18880 nM (pChEMBL 4.71999979019165)
Descriptors: MW 436.42, ALogP 4.91, HBA 5, HBD 2, PSA 100.9, QED 0.45
Compound (SMILES): COC(C)CNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: LNCZYMITNRBOHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): CCOC(=O)C(CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: WXDWZJDQMRXVQD-JBYAOXGKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in male Dunkin-Hartley guinea pig brain membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.55, ALogP 4.65, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: UFHORFIYDPSWHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) by kinase selectivity profiling analysis
Measurement: IC50 = 64.43 nM (pChEMBL 7.190000057220459)
Descriptors: MW 887.03, ALogP 7.47, HBA 13, HBD 3, PSA 222.67, QED 0.05
Compound (SMILES): N#CC(C#N)=C1C=C(/C=C/c2ccc(O)c(C(=O)O)c2)Oc2ccccc21
InChIKey: IMZUUTIHDIEBIL-FNORWQNLSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Binding affinity to biotinylated human glycolate oxidase by surface plasmon resonance analysis
Measurement: Kd = 1741 nM (pChEMBL 5.760000228881836)
Descriptors: MW 356.34, ALogP 3.88, HBA 5, HBD 2, PSA 114.34, QED 0.81
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4ccccc4OC)cc3F)c2cc1OC
InChIKey: YKIGTROWEMZOLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.45, ALogP 5.44, HBA 6, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): CNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: WUWKQHJSPKXDQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.3, ALogP 0.51, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C(NCC1CC1)c1ccc2c3c1CCN3CCNC2
InChIKey: VQUMXDQYONIANC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.36, ALogP 1.29, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(C(C)(C)C)c(F)c1)C(c1cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o1)C2C(N)=O
InChIKey: IAFGFSOSUBJMQV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING S154 mutant transfected in human THP-1 cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Luc based microplate reader analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 790.87, ALogP 7.85, HBA 8, HBD 4, PSA 181.27, QED 0.08
Compound (SMILES): COC(=O)CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: WZEHAHJCVZVRJT-FMEYXAORSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in male Dunkin-Hartley guinea pig brain membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 317.43, ALogP 2.87, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)NC2COC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: DXYJVYDTTDPEPO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.38, ALogP 2.41, HBA 5, HBD 3, PSA 110.52, QED 0.48
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)c3[nH]2)C1
InChIKey: AMYAYZSNIPMSLY-RXEHIIAQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 538.62, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): Cc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: PUOYACJLSVTFPZ-AKXYIILFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of TPA (unknown origin) using CH3SO2-D-Phe-Gly-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 610.11, ALogP 1.4, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCn1ccnc1
InChIKey: WJZMWONIKBYRQI-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 594.12, ALogP 2.61, HBA 9, HBD 2, PSA 139.7, QED 0.31
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC(C(=O)O)c1ccccc1
InChIKey: SNARIFXFOQNQMF-QSHVLJBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in male Dunkin-Hartley guinea pig brain membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.5, ALogP 4.17, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC(C(=O)O)c1ccccc1
InChIKey: FRBIDALTVOACRU-HIDJXTCDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in male Dunkin-Hartley guinea pig brain membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.47, ALogP 3.78, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1
InChIKey: ZQSBNCTWGKRISE-AWEZNQCLSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2Cl)nc1
InChIKey: KDAXSDWNIUVXJI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human DOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.86, ALogP 3.96, HBA 4, HBD 2, PSA 77.24, QED 0.58
Compound (SMILES): COc1cc(CNCCc2ccccc2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: LKXPQJROBDBTNW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human DOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 377.44, ALogP 3.31, HBA 5, HBD 2, PSA 86.47, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: CQGZSQUONHEMJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.35, ALogP 0.53, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor XIa (unknown origin) using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (86 to 413 residues) (unknown origin) using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): O=C(NCCCl)c1ccc2c3c1CCN3CCNC2
InChIKey: VYJNYPBHCZIIGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.77, ALogP 1.12, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CCOC(=O)C(CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: XAOVAHIVSTXEEA-QXKWXLKGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in male Dunkin-Hartley guinea pig brain membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.58, ALogP 5.04, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): COc1cc(CNCCC2CCCCC2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: KCHUSIVVSOGTQZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human DOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.49, ALogP 4.04, HBA 5, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: IQATXUNRDOHKQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.42, ALogP -0.07, HBA 5, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): COC(C)CNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: LNCZYMITNRBOHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): CNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: WUWKQHJSPKXDQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 231.3, ALogP 0.51, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C(NCC1CC1)c1ccc2c3c1CCN3CCNC2
InChIKey: VQUMXDQYONIANC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 271.36, ALogP 1.29, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)NC2COC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: DXYJVYDTTDPEPO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.38, ALogP 2.41, HBA 5, HBD 3, PSA 110.52, QED 0.48
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)c3[nH]2)C1
InChIKey: AMYAYZSNIPMSLY-RXEHIIAQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using s-mepheytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.62, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCn1ccnc1
InChIKey: WJZMWONIKBYRQI-SFHVURJKSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 594.12, ALogP 2.61, HBA 9, HBD 2, PSA 139.7, QED 0.31
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1
InChIKey: ZQSBNCTWGKRISE-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2Cl)nc1
InChIKey: KDAXSDWNIUVXJI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human DOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 381.86, ALogP 3.96, HBA 4, HBD 2, PSA 77.24, QED 0.58
Compound (SMILES): COc1cc(CNCCc2ccccc2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: LKXPQJROBDBTNW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human DOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 377.44, ALogP 3.31, HBA 5, HBD 2, PSA 86.47, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: CQGZSQUONHEMJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.35, ALogP 0.53, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using MeOSuc-Ala-Phe-Lys-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha expressed in HEK293 cells incubated for 18 hrs by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (535 to 860 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): O=C(NCCCl)c1ccc2c3c1CCN3CCNC2
InChIKey: VYJNYPBHCZIIGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 279.77, ALogP 1.12, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): COc1cc(CNCCC2CCCCC2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: KCHUSIVVSOGTQZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human DOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.49, ALogP 4.04, HBA 5, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: IQATXUNRDOHKQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.42, ALogP -0.07, HBA 5, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): COC(C)CNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: LNCZYMITNRBOHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)c3[nH]2)C1
InChIKey: AMYAYZSNIPMSLY-RXEHIIAQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 538.62, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1
InChIKey: ZQSBNCTWGKRISE-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of TPA (unknown origin) using CH3SO2-D-Phe-Gly-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta expressed in HEK293 cells incubated for 18 hrs by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of PDE6C (1 to 858 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1
InChIKey: ZQSBNCTWGKRISE-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein (unknown origin) using H-Pro-Phe-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma expressed in HEK293 cells incubated for 18 hrs by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A1 (130 to 482 residues) (unknown origin) using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1
InChIKey: ZQSBNCTWGKRISE-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXR alpha (unknown origin) transfected in African green monkey CV-1 cells using luciferase as substrate incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 (181 to 506 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1
InChIKey: ZQSBNCTWGKRISE-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at RAR alpha (unknown origin) transfected in African green monkey CV-1 cells using luciferase as substrate incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (588 to 911 residues) (unknown origin) using 3H-cGMP/3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1
InChIKey: ZQSBNCTWGKRISE-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of rabbit plasma by ecarin reagent based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at RAR gamma (unknown origin) transfected in African green monkey CV-1 cells using luciferase as substrate incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1
InChIKey: ZQSBNCTWGKRISE-AWEZNQCLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 activity in human A549 cells assessed as reduction in pRAB10 level measured after 2 hrs by immunoblot analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of rabbit plasma by RVV reagent based assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER alpha (unknown origin) transfected in African green monkey CV-1 cells using luciferase as substrate incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of minipig plasma by ecarin reagent based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER beta (unknown origin) transfected in African green monkey CV-1 cells using luciferase as substrate incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of minipig plasma by RVV reagent based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) transfected in African green monkey CV-1 cells using luciferase as substrate incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor IIa generation in human plasma using Z-Gly-Gly-Arg-AMC as substrate preincubated for 5 mins followed by calcium chloride addition measured for 120 mins by PPP reagent based fluorometry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) transfected in African green monkey CV-1 cells using luciferase as substrate incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR (unknown origin) transfected in African green monkey CV-1 cells using luciferase as substrate incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR (unknown origin) transfected in African green monkey CV-1 cells using luciferase as substrate incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at M1 receptor (unknown origin) transfected in African green monkey CV-1 cells using luciferase as substrate incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) transfected in African green monkey CV-1 cells using luciferase as substrate incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR (unknown origin) transfected in African green monkey CV-1 cells using luciferase as substrate incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48