lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: RCYUPGBXIPSPFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.89, ALogP 5.85, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: SJSIOPWZUMWNBI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.83, ALogP 5.39, HBA 2, HBD 2, PSA 61.54, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(Cc3ccccc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: XOMUBBMQPXUGME-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 385.85, ALogP 5.32, HBA 2, HBD 2, PSA 61.54, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(CCc3ccccc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: ZSFXNHSRMWAYAN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.88, ALogP 5.51, HBA 2, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): O=c1[nH]c2cc(-c3ccc4ccccc4c3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: JOJCAIVXGLEAHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.89, ALogP 6.55, HBA 2, HBD 2, PSA 61.54, QED 0.33
Compound (SMILES): O=c1[nH]c2cc(-c3cccs3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: KWSYUYDFIFYONI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.86, ALogP 5.45, HBA 3, HBD 2, PSA 61.54, QED 0.43
Compound (SMILES): O=c1[nH]c2cc(-c3ccco3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: HEDJFFINYDHRNV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.79, ALogP 4.98, HBA 3, HBD 2, PSA 74.68, QED 0.47
Compound (SMILES): O=c1[nH]c2cc(-c3cccnc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: WCVGPCAQEVCGQB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.82, ALogP 4.79, HBA 3, HBD 2, PSA 74.43, QED 0.47
Compound (SMILES): O=c1[nH]c2cc(-c3ccncc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: FUSNGHKYBLQGJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.82, ALogP 4.79, HBA 3, HBD 2, PSA 74.43, QED 0.47
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(N)cc2C1
InChIKey: FJXRWQLSUYHSFX-RUZDIDTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.59, ALogP 3.66, HBA 4, HBD 1, PSA 35.74, QED 0.73
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O
InChIKey: REOZWEGFPHTFEI-JKSUJKDBSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at ionomycin-stimulated TRPV1 (unknown origin) channel desensitization in presence of capsaicin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): COc1ccccc1Cc1cc2c(C)ccc(C)c2oc1=O
InChIKey: VTNSBOAHAFEBKI-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.35, ALogP 4.01, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): COc1ccccc1Cc1cc2c(C)ccc(C(C)C)c2oc1=O
InChIKey: GQLJOWDFHDEIRJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 322.4, ALogP 4.82, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: UYMRFLAHRMRHGI-WTWMNNMUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human recombinant NK2 receptor expressed in CHO cells measured after 60 mins by scintillation counting method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 748.88, ALogP -2.06, HBA 10, HBD 10, PSA 301.24, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(F)cc3)CC1)O2)NO
InChIKey: NFMBFEXVERYBMM-XBXARRHUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel transfected in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 410.45, ALogP 3.34, HBA 5, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccc3)CC1)O2)NO
InChIKey: APXBMYOOUQRNRA-VQHVLOKHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 406.48, ALogP 3.25, HBA 5, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: RYWAXLZIHSGNRM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE2 production by radioimmunoassay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 375.4, ALogP 3.95, HBA 4, HBD 0, PSA 56.14, QED 0.65
Compound (SMILES): Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IGZRBPKGKADYLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE2 production by radioimmunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.41, ALogP 3.87, HBA 4, HBD 0, PSA 62.86, QED 0.72
Compound (SMILES): O=C1C=CC[C@H](C[C@@H](O)CCc2ccc(O)cc2O)O1
InChIKey: OVWYWXFYWKQHHN-WCQYABFASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 278.3, ALogP 1.65, HBA 5, HBD 3, PSA 86.99, QED 0.71
Compound (SMILES): O=C1C=CC[C@H](C[C@@H](O)CCc2cc(Br)c(O)cc2Br)O1
InChIKey: WUSQLZFLWMEOCU-WDEREUQCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.1, ALogP 3.47, HBA 4, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): O=C1C=CC[C@H](C[C@H](F)CCc2ccc(O)cc2)O1
InChIKey: BKRSPZUJZJIEKE-TZMCWYRMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.3, ALogP 2.92, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: UIKTZFBTSQXZAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.43, ALogP 5.1, HBA 6, HBD 0, PSA 75.6, QED 0.44
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: FQJGLFZIJDNUCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.43, ALogP 5.09, HBA 5, HBD 0, PSA 51.81, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3ccccc3)o2)ccn1
InChIKey: PFSOTOJNKFKFFB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 326.38, ALogP 3.38, HBA 6, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1
InChIKey: XOXJFSRAOYMCPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.39, ALogP 3.25, HBA 7, HBD 1, PSA 104.7, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1
InChIKey: WJCNROIVPXENEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 4.92, HBA 7, HBD 1, PSA 104.7, QED 0.44
Compound (SMILES): Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: FRXDRZHYTZXJJS-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 424.43, ALogP 5.7, HBA 6, HBD 0, PSA 57.38, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c(C#N)c1
InChIKey: PPIPFZAGLGRLCJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.48, ALogP 5.3, HBA 8, HBD 0, PSA 90.4, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: GUASZRAHLZIIEE-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.47, ALogP 5.43, HBA 7, HBD 0, PSA 66.61, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: ILMCPEAFWSFNIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.45, ALogP 5.33, HBA 8, HBD 0, PSA 100.52, QED 0.23
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: BAMRUHLBPZRRIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: RQQZTHUGRVIEQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.45, ALogP 5.33, HBA 8, HBD 0, PSA 100.52, QED 0.23
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: PMMSNAUVALVAPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.48, ALogP 5.47, HBA 6, HBD 0, PSA 57.38, QED 0.41
Compound (SMILES): Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: IUEJEHPLFBVXJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.46, ALogP 5.75, HBA 6, HBD 0, PSA 57.38, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c(C#N)c1
InChIKey: SWZAXOLMRPWGRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.51, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: ZYDQWWRARYHYHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.5, ALogP 5.48, HBA 7, HBD 0, PSA 66.61, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: DCGUJHVTKLSRJF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: CBQODTLCGVMLQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.47, ALogP 5.38, HBA 8, HBD 0, PSA 100.52, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: SOTUJQRAYBWHFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.47, ALogP 5.38, HBA 8, HBD 0, PSA 100.52, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: QMPGEDNNYDQBID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: OTKVWQZLCANFNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 5.1, HBA 6, HBD 0, PSA 61.04, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: UNXKPCQXZUAGGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1
InChIKey: FWRXPBSHAIFMGA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: PSLRGVBAUBPLDY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.42, ALogP 5, HBA 7, HBD 0, PSA 94.95, QED 0.26
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccccc1F
InChIKey: PWLRRJAFPMHNQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 381.5, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C
InChIKey: CZRITFDAPBAXMY-SMAWTLEESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human OT receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 568.81, ALogP 1.78, HBA 7, HBD 2, PSA 115.89, QED 0.44
Compound (SMILES): O=C(CN1CCN2CCC[C@@H]2C1)NC1CCCCC1
InChIKey: SVDDGLLNLDJPMR-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.4, ALogP 1.22, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(CN1CCN2CCC[C@H]2C1)NC1CCCCC1
InChIKey: SVDDGLLNLDJPMR-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 265.4, ALogP 1.22, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(C)NC(=O)CN1CCNCC1
InChIKey: FFOHTSTWXWJGQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 185.27, ALogP -0.58, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CN1CCCN(CC(=O)NC2CCCCC2)CC1
InChIKey: PPBAIQRIGSBMLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.39, ALogP 1.07, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CCC(=O)N1CCN(CC(=O)NC(CC)CC)CC1
InChIKey: FLZQJCYTWHTBQZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.39, ALogP 0.85, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCC(=O)N1CCN(CC(=O)NC2CCCCC2)CC1
InChIKey: XEHUMSSPPJBPTC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.4, ALogP 0.99, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): O=C(CN1CCN(C2CCCC2)CC1)NC1CCCCC1
InChIKey: KNJJOWALGUDOAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.46, ALogP 2, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(C)NC(=O)C(C)(C)N1CCN(C2CCCCC2)CC1
InChIKey: JUOBOZOPQHCZHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.47, ALogP 2.24, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(C)(C(=O)NC1CCCCC1)N1CCN(C2CCCC2)CC1
InChIKey: QHHMXXCQXNRNIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.51, ALogP 2.77, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: RFIJTJVQDQTLEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 526.64, ALogP 4.16, HBA 7, HBD 1, PSA 87.91, QED 0.36
Compound (SMILES): Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1
InChIKey: AWIVHRPYFSSVOG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of USP10 (unknown origin) by Ub-AMC assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 271.27, ALogP 3.52, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccccc21
InChIKey: GPOINCDNNRDNCO-SFQUDFHCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TP2 receptor assessed as inhibition of U46619-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 385.42, ALogP 3.61, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): CC(=O)N1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIKey: YUHNDOWVUGYFBI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.3, ALogP 1.63, HBA 3, HBD 1, PSA 62.54, QED 0.9
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(OC)cc12
InChIKey: HGRHWEAUHXYNNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as increase in calcium mobilization by FLIPR assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 270.38, ALogP 3.39, HBA 2, HBD 1, PSA 28.26, QED 0.74
Compound (SMILES): O=C(CCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: ZBBMPYVJMJCAIO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.44, ALogP 3.49, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ZRABWMJBQMMYNT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 376.44, ALogP 1.42, HBA 5, HBD 2, PSA 100.63, QED 0.82
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1
InChIKey: CFPQKOXDIQRGKQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 5 uM NAM
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.48, ALogP 1.96, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: SJMQTTISZPIKBR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.43, ALogP 3.24, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ADNUQHYUEBTALD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.88, ALogP 3.89, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): O=C(NCc1cccc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: UGERNPMSSMEKOE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 391.47, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)OCc1cccnc1
InChIKey: MUFKBLNBTXLHIY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 5 uM NAM
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 368.41, ALogP 3.66, HBA 5, HBD 1, PSA 85.36, QED 0.74
Compound (SMILES): O=C(COc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: FVYHXZWAUONRPT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 5 uM NAM
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 368.41, ALogP 2.93, HBA 5, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): Nc1nc2ccc(OCc3ccccc3)cc2s1
InChIKey: DBWISUPGDHAXIT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 3.46, HBA 4, HBD 1, PSA 48.14, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1
InChIKey: WRBFPGYDKJBYBI-SJORKVTESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 412.95, ALogP 4.48, HBA 5, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BRTOZFXRYMYSOF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human BCR-ABL1 autophosphorylation expressed in mouse BA/F3 cells by ELISA
Measurement: IC50 = 2229 nM (pChEMBL 5.650000095367432)
Descriptors: MW 479.59, ALogP 4.25, HBA 7, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)CC1
InChIKey: HIXYDBSLZYKHEU-IJLUTSLNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using warfarin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.4, ALogP 3.6, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1
InChIKey: QEKANLQOSSFFGI-MXWKQRLJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using warfarin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.38, ALogP 3.21, HBA 5, HBD 3, PSA 78.76, QED 0.66
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1
InChIKey: ANDWOIMHOOWCLK-IJLUTSLNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using warfarin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.22, HBA 5, HBD 2, PSA 90.52, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: IKSRDHMMQOCRHN-JHJVBQTASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using warfarin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.61, HBA 5, HBD 2, PSA 90.52, QED 0.77
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1
InChIKey: LLRNGFSFYHDPKW-MGPQQGTHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using warfarin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 4, HBA 5, HBD 2, PSA 90.52, QED 0.75
Compound (SMILES): OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HMJUPPDIEBZXPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 270.34, ALogP 2.91, HBA 4, HBD 2, PSA 66.73, QED 0.75
Compound (SMILES): OCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: NYIDMIPBBSZNSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 284.36, ALogP 2.95, HBA 4, HBD 2, PSA 66.73, QED 0.78
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: KRUKZZXGKYDAAT-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 284.36, ALogP 3.47, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): CC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HHCLTHAKVRSHMV-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 298.39, ALogP 3.86, HBA 4, HBD 2, PSA 66.73, QED 0.77
Compound (SMILES): OC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: UGFAJWBMCYHJFG-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.69
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIKey: VSKQOMHTMYZRLK-ZJUUUORDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using warfarin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 2.32, HBA 5, HBD 2, PSA 75.96, QED 0.76
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: ZWUWGLTVWPXQQS-MRXNPFEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition Assay: Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well into 96-well microtiter plates and cultivated for 24 hours in DMEM cell culture medium containing 10% FCS. The test compound is added to the cells at various concentrations, and the cells are cultivated for 24 hours in the presence of the test compound. The supernatants are collected, and the concentration of amyloid peptide 1-40 is determined using state of the art immunoassay techniques, for example sandwich ELISA, homogenous time-resolved fluorescence (HTRF) immunoassay, or electro-chemiluminescence immunoassay. The potency of the compound is calculated from the percentage of inhibition of amyloid peptide release as a function of the test compound concentration.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.33, ALogP 1.94, HBA 7, HBD 2, PSA 126.28, QED 0.82
Compound (SMILES): CC1(C)OC(N)=N[C@](C)(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C1(F)F
InChIKey: VZKPBWICQCZMIB-GOSISDBHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition Assay: Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well into 96-well microtiter plates and cultivated for 24 hours in DMEM cell culture medium containing 10% FCS. The test compound is added to the cells at various concentrations, and the cells are cultivated for 24 hours in the presence of the test compound. The supernatants are collected, and the concentration of amyloid peptide 1-40 is determined using state of the art immunoassay techniques, for example sandwich ELISA, homogenous time-resolved fluorescence (HTRF) immunoassay, or electro-chemiluminescence immunoassay. The potency of the compound is calculated from the percentage of inhibition of amyloid peptide release as a function of the test compound concentration.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.82, ALogP 3.37, HBA 7, HBD 2, PSA 126.28, QED 0.73
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
InChIKey: ZBELDPMWYXDLNY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 432.28, ALogP 4.86, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIKey: QSGKPYRFWJINEH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.28, ALogP 5.26, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIKey: OTKQTETZDVGXBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.4, ALogP 3.68, HBA 9, HBD 2, PSA 102.24, QED 0.41
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4)c3c2s1
InChIKey: WYEVMOFRKALLJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.42, ALogP 3.96, HBA 8, HBD 2, PSA 93.01, QED 0.42
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4Br)c3c2s1
InChIKey: ZKGOFDAUIALGLZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A in presence of ATP by Kinomescan method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.28, ALogP 4.86, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): Cc1cc(Oc2cnc(C)nc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: UJMOODAIQZBRDA-UHFFFAOYSA-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 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP 3.07, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
InChIKey: HCNDCTPUDCZMLX-UHFFFAOYSA-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 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.37, ALogP 3.18, HBA 6, HBD 1, PSA 89.89, QED 0.77
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: AEOFEGDYORZHFE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 570.7, ALogP 5.31, HBA 7, HBD 4, PSA 131.42, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: GEDYWUPVBNHAFW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 587.68, ALogP 4.65, HBA 8, HBD 4, PSA 146.64, QED 0.21
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: MBSANIMQXDBICP-UHFFFAOYSA-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 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: RBAHIIPVJVMACF-UHFFFAOYSA-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 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
InChIKey: GMIZZEXBPRLVIV-SECBINFHSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.26, ALogP 1.94, HBA 7, HBD 2, PSA 86.06, QED 0.71
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: VLHLEVKJVUXSNX-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.53, ALogP 4.97, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccc(F)cc3)C[C@@H]1O2
InChIKey: HQNQNLPPHFASRT-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.52, ALogP 5.11, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
InChIKey: MGCRXQZEMWZLPL-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.53, ALogP 5.99, HBA 3, HBD 1, PSA 32.7, QED 0.48
Compound (SMILES): Oc1ccccc1/C=C/c1ccccc1
InChIKey: AYPZAZPOYROADP-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as induction of calcium influx at 30 uM after 6 mins by Fluo-4 dye-based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.25, ALogP 3.56, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): COc1ccccc1/C=C/c1ccccc1
InChIKey: FLQOKJWUYDGZIT-VAWYXSNFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of TRPA1 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 210.28, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): COc1cc(CCNS(N)(=O)=O)cc(OC)c1OC
InChIKey: XURRVLONLNFQSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 290.34, ALogP 0.05, HBA 5, HBD 2, PSA 99.88, QED 0.74
Compound (SMILES): COc1cccc(CCNS(N)(=O)=O)c1OC
InChIKey: IIQNQZNOESPILM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 260.31, ALogP 0.04, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): COc1ccc(CCNS(N)(=O)=O)cc1OC
InChIKey: IJTGKNWTGSAYSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 260.31, ALogP 0.04, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): COc1ccc(CCNS(N)(=O)=O)cc1
InChIKey: QOIDUIPJOJGEDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 230.29, ALogP 0.03, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): COc1ccccc1CCNS(N)(=O)=O
InChIKey: WUOMZEJCDGOXQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 230.29, ALogP 0.03, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1
InChIKey: BEUQXVWXFDOSAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 460.54, ALogP 3.17, HBA 9, HBD 1, PSA 118.67, QED 0.49
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: KZQZXGOXGSLNTB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCC[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: SGXKUDSIRVCXTR-IZAXUBKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 340.51, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCC(C)(C)[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: VPRGZBLRSGAWRB-BGYRXZFFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H] N/OFQ from human nociceptin receptor transfected in CHO cells
Measurement: Ki = 15.26 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.57, ALogP 5.04, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC(C1CCCCC1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: IBVAETNABFDYAY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H] N/OFQ from human nociceptin receptor transfected in CHO cells
Measurement: Ki = 9.98 nM (pChEMBL 8)
Descriptors: MW 326.48, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(c1ccccc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: IBPZYWOEGMAJNC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H] N/OFQ from human nociceptin receptor transfected in CHO cells
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CC[C@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-PHSANKKPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CC1C(=O)N(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: UDIDJCCXFVDPEB-YQQQUEKLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H] N/OFQ from human nociceptin receptor transfected in CHO cells
Measurement: Ki = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 354.54, ALogP 4.82, HBA 2, HBD 0, PSA 23.55, QED 0.78