lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+]1(C)CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1.[Br-].[Br-]
InChIKey: KVUWPZMKOMGJMN-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed as stimulation of electrically-induced response
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 560.74, ALogP 4.44, HBA 5, HBD 0, PSA 68.2, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]23CCO3)c(=O)[nH]1
InChIKey: PUKAMKAIIRXNEI-PNHWDRBUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b recombinant NS5B RNA dependent RNA polymerase S282T mutant using IRES RNA as substrate after 30 mins by radioactive assay in presence of [alpha32p]UTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.18, ALogP -1.7, HBA 12, HBD 6, PSA 253.37, QED 0.21
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]23CCO3)c(=O)n1
InChIKey: ANWKWICTRAHHJH-PNHWDRBUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b recombinant NS5B RNA dependent RNA polymerase S282T mutant using IRES RNA as substrate after 30 mins by radioactive assay in presence of [alpha32p]UTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.19, ALogP -1.41, HBA 13, HBD 6, PSA 259.42, QED 0.22
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]23CCCO3)c(=O)n1
InChIKey: RYPTYZUODKSHPB-UGKPPGOTSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b recombinant NS5B RNA dependent RNA polymerase S282T mutant using IRES RNA as substrate after 30 mins by radioactive assay in presence of [alpha32p]UTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.22, ALogP -1.02, HBA 13, HBD 6, PSA 259.42, QED 0.22
Compound (SMILES): COC(=O)C1=C(C)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: QMZPEPRAOFNSQH-ZDUSSCGKSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.82, ALogP 3.47, HBA 6, HBD 1, PSA 63.58, QED 0.85
Compound (SMILES): CC(=O)O[C@H]([C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)C(C)(C)O
InChIKey: WXHUQVMHWUQNTG-JSWHPQHOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 34190 nM (pChEMBL 4.46999979019165)
Descriptors: MW 532.76, ALogP 5.37, HBA 6, HBD 3, PSA 104.06, QED 0.31
Compound (SMILES): C=C(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: WLNDANGOFVYODW-XCXJHVMUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 24090 nM (pChEMBL 4.619999885559082)
Descriptors: MW 472.71, ALogP 5.6, HBA 4, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): C[C@@H]1C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C12)C[C@H](O)[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C
InChIKey: YNKJSQIXVXWFBK-SLGDLKFASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 488.71, ALogP 4.81, HBA 5, HBD 3, PSA 86.99, QED 0.49
Compound (SMILES): CC(=O)O[C@H]([C@@H]1C[C@@H](C)C2=C3C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1)C(C)(C)O
InChIKey: KFWYQAKZMXFEFB-XKFNBYHKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 25290 nM (pChEMBL 4.599999904632568)
Descriptors: MW 530.75, ALogP 5.38, HBA 6, HBD 2, PSA 93.06, QED 0.38
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cc(/C=N/c3ccccc3)cc21
InChIKey: QSKWEULINLMCGS-SSDVNMTOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate measured for 6 mins at 25 degC by spectrophotometry
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.34, ALogP 3.62, HBA 5, HBD 2, PSA 86.96, QED 0.54
Compound (SMILES): Fc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)no4)cc-3n2)c1F
InChIKey: PNDMVZNLSJMDRP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.36, ALogP 6.46, HBA 6, HBD 0, PSA 69.63, QED 0.25
Compound (SMILES): Fc1ccccc1-c1nc2ccn(Cc3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)cc-2n1
InChIKey: ORVJNZUEMUKFGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.38, ALogP 6.93, HBA 5, HBD 0, PSA 56.74, QED 0.25
Compound (SMILES): Fc1cccc(-c2nc3cnn(Cc4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)nc4)cc-3n2)c1F
InChIKey: WZFJSTZORFMJFF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 535.4, ALogP 6.87, HBA 5, HBD 0, PSA 56.49, QED 0.24
Compound (SMILES): Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1
InChIKey: VCYDWWJWQPVMIA-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.46, ALogP 4.17, HBA 7, HBD 1, PSA 113.56, QED 0.39
Compound (SMILES): O=C(NCC(CNC(=O)c1ccccc1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: YADBDJPXDWIOLL-WCZGSDDISA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 460.48, ALogP -0.97, HBA 8, HBD 6, PSA 157.58, QED 0.28
Compound (SMILES): N#Cc1ccc(C(=O)NCC(CNC(=O)c2ccc(C#N)cc2)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: CHLATGDPHPRVBT-QBSOXGLUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 510.5, ALogP -1.23, HBA 10, HBD 6, PSA 205.16, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NCC(CNC(=O)c2ccc(OC)cc2)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: CMZMSEULXCKSFO-QBSOXGLUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 520.54, ALogP -0.95, HBA 10, HBD 6, PSA 176.04, QED 0.22
Compound (SMILES): O=C(NCC(CNC(=O)c1ccc2ccccc2c1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc2ccccc2c1
InChIKey: YZFOVACXPJIDOO-AGLBJMSUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 560.6, ALogP 1.34, HBA 8, HBD 6, PSA 157.58, QED 0.18
Compound (SMILES): O=C(NCC(CNC(=O)c1ccc[nH]1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc[nH]1
InChIKey: JTLKDODEDOJWDU-CLLBMXBRSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.44, ALogP -2.31, HBA 8, HBD 8, PSA 189.16, QED 0.21
Compound (SMILES): OC[C@H]1O[C@H](OC(COc2ccccc2)COc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: BUKPHDMXJOXEGW-MJCUULBUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.43, ALogP 0.33, HBA 8, HBD 4, PSA 117.84, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(OCC(COc2ccc([N+](=O)[O-])cc2)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: VQYNUVSAFOJPNW-MJCUULBUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 496.43, ALogP 0.15, HBA 12, HBD 4, PSA 204.12, QED 0.24
Compound (SMILES): OC[C@H]1O[C@H](OC(COc2cccc3ccccc23)COc2cccc3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: DHDUJZRDNNTZBZ-PNHLWVRCSA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Displacement of biotinylated HIV1 gp120 from DC-SIGN receptor carbohydrate recognition domain (unknown origin) after 2 hrs by solid-phase competitive displacement assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.55, ALogP 2.64, HBA 8, HBD 4, PSA 117.84, QED 0.27
Compound (SMILES): COc1ccc2ccc(OCC(COc3ccc4ccc(OC)cc4c3)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2c1
InChIKey: OSBOVHRDSFREOH-YOGXEWEVSA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Displacement of biotinylated HIV1 gp120 from DC-SIGN receptor carbohydrate recognition domain (unknown origin) after 2 hrs by solid-phase competitive displacement assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 566.6, ALogP 2.65, HBA 10, HBD 4, PSA 136.3, QED 0.21
Compound (SMILES): CCOCC(COc1ccc2ccccc2c1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LOUDYTLQJMGOSY-XZCODKSBSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 408.45, ALogP 0.44, HBA 8, HBD 4, PSA 117.84, QED 0.47
Compound (SMILES): OC[C@H]1O[C@H](OCC(COc2ccccc2)Oc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: USTDPVWKAZOBHG-XZCODKSBSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 406.43, ALogP 0.33, HBA 8, HBD 4, PSA 117.84, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(OCC(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IRJXJVDKIKUQRC-XZCODKSBSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 496.43, ALogP 0.15, HBA 12, HBD 4, PSA 204.12, QED 0.24
Compound (SMILES): COc1ccc2ccc(OCC(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)Oc3ccc4ccc(OC)cc4c3)cc2c1
InChIKey: DZVFPCOZZJGLGC-JUKRTZSXSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 566.6, ALogP 2.65, HBA 10, HBD 4, PSA 136.3, QED 0.21
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: VDABXKVHAPGDRV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 9.38 nM (pChEMBL 8.029999732971191)
Descriptors: MW 343.39, ALogP 0.57, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: JNNRPCIJBHGVIT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 371.44, ALogP 1.35, HBA 7, HBD 1, PSA 85.15, QED 0.68
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCC4CCNCC4)cc3)nc2n(C)c1=O
InChIKey: ZHRIQRKXGCFORG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 383.45, ALogP 1.4, HBA 7, HBD 2, PSA 93.94, QED 0.69
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2n(C)c1=O
InChIKey: QQERHYWYFSZMNG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 385.42, ALogP 0.34, HBA 8, HBD 1, PSA 94.38, QED 0.68
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2n(C)c1=O
InChIKey: GYXMFVFGWSOGMV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 369.43, ALogP 1.1, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCCCl)cc3)nc2n(C)c1=O
InChIKey: NBCQZHKADYYRMQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 348.79, ALogP 1.64, HBA 6, HBD 1, PSA 81.91, QED 0.56
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OC4CCCC4)cc3)nc2n(C)c1=O
InChIKey: KSHWOQGMYQMWSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 340.38, ALogP 1.95, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCCn4ccnc4)cc3)nc2n(C)c1=O
InChIKey: DZIHDYAPFJXGGQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 380.41, ALogP 1.29, HBA 8, HBD 1, PSA 99.73, QED 0.51
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCCN4CCN(Cc5ccccc5Cl)CC4)cc3)nc2n(C)c1=O
InChIKey: ACDUFNNGCHAONI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 523.04, ALogP 2.87, HBA 8, HBD 1, PSA 88.39, QED 0.36
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCCl)cc3)nc2n(C)c1=O
InChIKey: HODQAQNPTXQBAB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 362.82, ALogP 1.56, HBA 6, HBD 1, PSA 81.91, QED 0.53
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCN4CCOCC4)cc3)nc2n(C)c1=O
InChIKey: QQSAYTSIIIDHAS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 413.48, ALogP 0.65, HBA 8, HBD 1, PSA 94.38, QED 0.57
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCn4ccnc4)cc3)nc2n(C)c1=O
InChIKey: NPCCNYZXDGBVJL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 394.44, ALogP 1.22, HBA 8, HBD 1, PSA 99.73, QED 0.48
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCN4CCC5(CC4)OCCO5)cc3)nc2n(C)c1=O
InChIKey: WHJCTOCJGOSTSO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 469.54, ALogP 1.16, HBA 9, HBD 1, PSA 103.61, QED 0.52
Compound (SMILES): C[Si]1(C)CC[Si](C)(C)c2cc(C(=O)Nc3ccccc3)ccc21
InChIKey: BAEMXHOCCYKDPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgamma expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccccc3)ccc21
InChIKey: GMIYPLWLUQQOSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgamma expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.44, ALogP 5.29, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SOBXFHOGOUIEGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 411.49, ALogP 0.89, HBA 7, HBD 3, PSA 153.93, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIKey: SAWSHORGPDYRIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 371.45, ALogP 1.95, HBA 7, HBD 1, PSA 103.23, QED 0.76
Compound (SMILES): Cc1ccc(C2=Nn3c(nnc3-c3ccc(S(N)(=O)=O)cc3)SC2)cc1
InChIKey: CJYRWDLBYJRULF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 385.47, ALogP 2.26, HBA 7, HBD 1, PSA 103.23, QED 0.74
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccc(S(N)(=O)=O)cc3)SC2)cc1
InChIKey: FMJACHMXQIMJIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 401.47, ALogP 1.96, HBA 8, HBD 1, PSA 112.46, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(F)cc2)CS3)cc1
InChIKey: HRZLDPJTPDBJEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.44, ALogP 2.09, HBA 7, HBD 1, PSA 103.23, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1
InChIKey: RTYDATAEPUGZKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 405.89, ALogP 2.6, HBA 7, HBD 1, PSA 103.23, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1
InChIKey: YTCSFDOWBQOSJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.34, ALogP 2.71, HBA 7, HBD 1, PSA 103.23, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc([N+](=O)[O-])cc2)CS3)cc1
InChIKey: QENORYOIJXQFHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 416.44, ALogP 1.86, HBA 9, HBD 1, PSA 146.37, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccccc4)nn23)cc1
InChIKey: IKEZPRQGHTVWCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 357.42, ALogP 2.17, HBA 7, HBD 1, PSA 103.24, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn3c(-c4ccc(S(N)(=O)=O)cc4)nnc3s2)cc1
InChIKey: SRFKWGNAWXLAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 371.45, ALogP 2.48, HBA 7, HBD 1, PSA 103.24, QED 0.6
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccc(S(N)(=O)=O)cc4)nnc3s2)cc1
InChIKey: SRYUHNRSWIZABG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.45, ALogP 2.18, HBA 8, HBD 1, PSA 112.47, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(F)cc4)nn23)cc1
InChIKey: YGPZEHFZOXHSQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 375.41, ALogP 2.31, HBA 7, HBD 1, PSA 103.24, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)cc1
InChIKey: ZGOJGPOZFPRXHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 391.87, ALogP 2.82, HBA 7, HBD 1, PSA 103.24, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(Br)cc4)nn23)cc1
InChIKey: MANUNSBJHRSRMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 436.32, ALogP 2.93, HBA 7, HBD 1, PSA 103.24, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)cc1
InChIKey: DBTDUXPSLRNUSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.42, ALogP 2.08, HBA 9, HBD 1, PSA 146.38, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIKey: DRDFALFWDKGTMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 332.41, ALogP 2.24, HBA 5, HBD 2, PSA 93.77, QED 0.72
Compound (SMILES): Cc1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NNPAMCRBLMSOOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 346.44, ALogP 2.55, HBA 5, HBD 2, PSA 93.77, QED 0.71
Compound (SMILES): COc1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JQLSHAWXMXDQLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 362.44, ALogP 2.25, HBA 6, HBD 2, PSA 103, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)n[nH]c2=S)cc1
InChIKey: SNJHXIQXIMEJEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 350.4, ALogP 2.38, HBA 5, HBD 2, PSA 93.77, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIKey: YNLOXUUJKODKTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 366.86, ALogP 2.9, HBA 5, HBD 2, PSA 93.77, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1
InChIKey: PMKDHJVYMFOUBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 411.31, ALogP 3.01, HBA 5, HBD 2, PSA 93.77, QED 0.65
Compound (SMILES): C#CCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: MGNWGGGMDKEQIP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 243.31, ALogP 2.75, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): C#CCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1
InChIKey: ZARJVZONCZUXPC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 272.26, ALogP 1.98, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): C#CCCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1
InChIKey: KYRWDFRKPXTVBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 286.28, ALogP 2.37, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): C#CCCCOc1ccc2oc(=O)c(C(=O)OC)cc2c1
InChIKey: IERYQAZZYMPHSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 286.28, ALogP 2.37, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): C#CCCCOc1cccc2cc(C(=O)OC)c(=O)oc12
InChIKey: JHWXTDWYICAQRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.28, ALogP 2.37, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): C#CCCCOc1ccc2cc(C(=O)c3ccc(OC)cc3)c(=O)oc2c1
InChIKey: PRTRRTCXJMFTIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 362.38, ALogP 3.82, HBA 5, HBD 0, PSA 65.74, QED 0.28
Compound (SMILES): C#CCCCOc1ccc2cc(C(=O)O)c(=O)oc2c1
InChIKey: FGGLXLWOYVPTDU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.26, ALogP 2.28, HBA 4, HBD 1, PSA 76.74, QED 0.51
Compound (SMILES): C#CCCCOc1ccc2cc(C(=O)Nc3ccc(F)cc3)c(=O)oc2c1
InChIKey: RPXZHPFEEJZXPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.98, HBA 4, HBD 1, PSA 68.54, QED 0.41
Compound (SMILES): C#CCCCOc1ccc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)oc2c1
InChIKey: VEDXAFKXMJRIDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 3.28, HBA 6, HBD 0, PSA 89.29, QED 0.4
Compound (SMILES): C#CCCCOc1ccc2cc(NC(C)=O)c(=O)oc2c1
InChIKey: CRDZWWWAYLKDRN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 285.3, ALogP 2.54, HBA 4, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): C#CCCCOc1ccc2ccc(=O)oc2c1
InChIKey: ZUCHADSRYKMTHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 228.25, ALogP 2.59, HBA 3, HBD 0, PSA 39.44, QED 0.46
Compound (SMILES): C#CCCCOc1ccc2c(C)cc(=O)oc2c1
InChIKey: REPSGCFMBLDAAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 242.27, ALogP 2.89, HBA 3, HBD 0, PSA 39.44, QED 0.47
Compound (SMILES): C#CCCCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1
InChIKey: BNYXCYFQCSBSKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 300.31, ALogP 2.76, HBA 5, HBD 0, PSA 65.74, QED 0.36
Compound (SMILES): C#CCCCCOc1ccc2oc(=O)c(C(=O)OC)cc2c1
InChIKey: HJVYWROYBSFGBH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 300.31, ALogP 2.76, HBA 5, HBD 0, PSA 65.74, QED 0.36
Compound (SMILES): C#CCCCCOc1ccc2cc(C(=O)c3ccc(OC)cc3)c(=O)oc2c1
InChIKey: CNLMPWJAUKSVMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 376.41, ALogP 4.21, HBA 5, HBD 0, PSA 65.74, QED 0.25
Compound (SMILES): C#CCCCCOc1ccc2oc(=O)c(C(=O)c3ccc(OC)cc3)cc2c1
InChIKey: LPWWJRGFSUAZNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 4.21, HBA 5, HBD 0, PSA 65.74, QED 0.25
Compound (SMILES): C#CCCCCOc1ccc2cc(NC(C)=O)c(=O)oc2c1
InChIKey: XRCONYIDVYDCMZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 299.33, ALogP 2.93, HBA 4, HBD 1, PSA 68.54, QED 0.51
Compound (SMILES): C#CCCCCOc1ccc2oc(=O)c(NC(C)=O)cc2c1
InChIKey: BWWPPUWUBYHVON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 299.33, ALogP 2.93, HBA 4, HBD 1, PSA 68.54, QED 0.51
Compound (SMILES): C#CCCCCOc1ccc2ccc(=O)oc2c1
InChIKey: DELPHQSATGCEPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 242.27, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.46
Compound (SMILES): C#CCCCCOc1ccc2c(C)cc(=O)oc2c1
InChIKey: AIECALGLXZTSBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 256.3, ALogP 3.28, HBA 3, HBD 0, PSA 39.44, QED 0.47
Compound (SMILES): C#CCCCCOc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1
InChIKey: UNIGFONODZDSDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 348.4, ALogP 4.65, HBA 4, HBD 0, PSA 48.67, QED 0.35
Compound (SMILES): COC(=O)c1cc2ccc(OCc3cccc(F)c3)cc2oc1=O
InChIKey: NCEUAXZXYIXBKB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 0.588 nM (pChEMBL 9.229999542236328)
Descriptors: MW 328.3, ALogP 3.3, HBA 5, HBD 0, PSA 65.74, QED 0.54
Compound (SMILES): COC(=O)c1cc2cc(OCc3cccc(Cl)c3)ccc2oc1=O
InChIKey: BFOVVXJCRXPHLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 344.75, ALogP 3.81, HBA 5, HBD 0, PSA 65.74, QED 0.53
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3ccc(Cl)cc3)cc2oc1=O
InChIKey: BCJKVIGAOPGVQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 358.78, ALogP 3.85, HBA 5, HBD 0, PSA 65.74, QED 0.51
Compound (SMILES): COC(=O)c1cc2cc(OCCc3ccc(Cl)cc3)ccc2oc1=O
InChIKey: JTMIDHFDFOIFBW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.78, ALogP 3.85, HBA 5, HBD 0, PSA 65.74, QED 0.51
Compound (SMILES): Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccc1F
InChIKey: CSGBHDHHPUNOGD-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.47, ALogP 4.77, HBA 6, HBD 1, PSA 100.67, QED 0.38
Compound (SMILES): CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ccccn1
InChIKey: XIYFVTRDXPGMEW-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.51, ALogP 4.89, HBA 6, HBD 1, PSA 100.67, QED 0.37
Compound (SMILES): CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1
InChIKey: OWCPJSPQYMOCLB-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.49, ALogP 4.42, HBA 7, HBD 1, PSA 113.56, QED 0.37
Compound (SMILES): Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1
InChIKey: JCBVSCDADXSWFS-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.47, ALogP 4.03, HBA 7, HBD 1, PSA 113.56, QED 0.41
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
InChIKey: OEXZPKYNJLXYDG-YDPTYEFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Replicon Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager). HCV subgenomic replicon containing cells in the control cultures have high luciferase expression in the absence of any inhibitor. The inhibitory activity of the compound was monitored, enabling a dose-response curve for each test compound.
Measurement: EC50 = 4.121 nM (pChEMBL 8.380000114440918)
Descriptors: MW 712.85, ALogP 5.71, HBA 8, HBD 4, PSA 174.64, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C
InChIKey: LCHMHYPWGWYXEL-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Replicon Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager). HCV subgenomic replicon containing cells in the control cultures have high luciferase expression in the absence of any inhibitor. The inhibitory activity of the compound was monitored, enabling a dose-response curve for each test compound.
Measurement: EC50 = 0.504 nM (pChEMBL 9.300000190734863)
Descriptors: MW 762.91, ALogP 6.86, HBA 8, HBD 4, PSA 174.64, QED 0.12