lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.[Na+]
InChIKey: YUTVGCMMQLWCGJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro for specific binding of [125I]ET1 to GHcell expressed in Endothelin B receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 598.52, ALogP 5.56, HBA 8, HBD 1, PSA 116.19, QED 0.25
Compound (SMILES): Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3cccs3)cn2)cc1.O.[Na+]
InChIKey: NQKNNFYWNXIFJG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro for specific binding of [125I]ET1 to GHcell expressed in Endothelin B receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 601.75, ALogP 6.53, HBA 9, HBD 1, PSA 116.19, QED 0.18
Compound (SMILES): CCOC(C)=O.Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccco3)cn2)cc1.[Na+]
InChIKey: LWXRSVZSWDGRBN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro for specific binding of [125I]ET1 to GHcell expressed in Endothelin B receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 585.69, ALogP 6.06, HBA 9, HBD 1, PSA 129.33, QED 0.19
Compound (SMILES): CCO.COc1cnc(OCCOc2ncnc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1.[Na+]
InChIKey: PTURESQGCAZWIM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro for specific binding of [125I]ET1 to GHcell expressed in Endothelin B receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 549.65, ALogP 4.81, HBA 9, HBD 1, PSA 125.42, QED 0.28
Compound (SMILES): COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO.[Na+]
InChIKey: RFZVORNKUWIYLO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to inhibit [125I]-ET-1 binding to human cloned ETB receptors expressed on CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Cl)cn2)cc1.[Na+]
InChIKey: OJXYPVYWNIMFAP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro for specific binding of [125I]ET1 to GHcell expressed in Endothelin B receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 554.07, ALogP 5.45, HBA 8, HBD 1, PSA 116.19, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O
InChIKey: WRRSFOZOETZUPG-FFHNEAJVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.5, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CSc1cnc(OCCOc2ncnc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1.O.[Na+]
InChIKey: SGFDXCKUTSXQDW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro for specific binding of [125I]ET1 to GHcell expressed in Endothelin B receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 565.72, ALogP 5.52, HBA 9, HBD 1, PSA 116.19, QED 0.2
Compound (SMILES): O=C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QVDJMLQSYRSZKC-UPVQGACJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.5, ALogP 3.16, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): C[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: BDKLOKRNGDIZTO-BGNUVLEZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 660.77, ALogP 1.99, HBA 6, HBD 7, PSA 212.58, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIKey: NZRRTMHAEXDSSU-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of beta-lactamase of Pseudomonas aeruginosa 18 SH (class C)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 308.31, ALogP -0.06, HBA 6, HBD 1, PSA 113.45, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: SASWSEQJAITMKS-XSBZJUPLSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 2.0
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 930.2, ALogP 4.7, HBA 10, HBD 6, PSA 228.05, QED 0.08
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GAYWHRPOIWFKIF-DDDALXFXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.33, ALogP 1.77, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): OCCCNc1cncc(-c2cc(Nc3cccc(Cl)c3)ncn2)c1
InChIKey: WTFSXDHGBRHXPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: SDIFQMIJZMPOMA-QNEDUEMWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.35, ALogP 1.78, HBA 9, HBD 4, PSA 134.42, QED 0.38
Compound (SMILES): OCCCNc1cncc(-c2ncc(Nc3cccc(Cl)c3)cn2)c1
InChIKey: JBKMFQCOYQUYDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1ccc(-c2ncncc2Nc2cccc(Cl)c2)cn1
InChIKey: MGTIACDPECYKLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(Cc2ccccc2)c1=O
InChIKey: WYOIQJXDUHZUAN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]NECA binding to adenosine A2a receptor
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.44, ALogP 3, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)n1
InChIKey: FNULWBLUSGQXMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): OCCCNc1cccc(-c2cncc(Nc3cccc(Cl)c3)n2)n1
InChIKey: JQBYMWIDLDGUNH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1cc(-c2cncc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: FANRZXFLTSHAKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1cnccc1-c1cncc(Nc2cccc(Cl)c2)n1
InChIKey: NNXZUOFTJNBGTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1ncc(-c2cncc(Nc3cccc(Cl)c3)n2)o1
InChIKey: YMNUEHRMMXCIPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 3.32, HBA 7, HBD 3, PSA 96.1, QED 0.57
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: UCHQCSDTPQKAKL-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1cncc(-c2cnc(Nc3cccc(Cl)c3)cn2)c1
InChIKey: OIPNJSPRAFNNTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1ccc(-c2cncc(Nc3cccc(Cl)c3)n2)nc1
InChIKey: XJKHFVURJJPEDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1ncc(-c2cncc(Nc3cccc(Cl)c3)n2)s1
InChIKey: UJWGPYCAVBVVHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.86, ALogP 3.79, HBA 7, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)s1
InChIKey: OJCCUUBHNGTDNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.82, ALogP 6.57, HBA 4, HBD 1, PSA 45.23, QED 0.47
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)s1
InChIKey: BBKPNYHSDCZFPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 466.82, ALogP 6.57, HBA 4, HBD 1, PSA 45.23, QED 0.47
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1
InChIKey: PIQKCFMGYGBVIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.34, ALogP 5.42, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): COc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1
InChIKey: VZVKCHVLMNXLHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 459.38, ALogP 5.29, HBA 5, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C(F)(F)F)cc1
InChIKey: LXHJQKRDYPVDAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.35, ALogP 6.3, HBA 4, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cn1
InChIKey: IZZAUGOELHTXOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.78, ALogP 5.33, HBA 5, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCC(O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: JHZQLCVGUFCRSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd > 31.62 nM (pChEMBL 7.5)
Descriptors: MW 464.78, ALogP 5.4, HBA 4, HBD 1, PSA 58.36, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: PGXDLZYAKFSBNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.83, ALogP 7.01, HBA 3, HBD 0, PSA 38.13, QED 0.31
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: PLTSATGWXQRBDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 508.25, ALogP 6.05, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: RQFDHAZJXWQQBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 477.82, ALogP 6.19, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: KKEBVIMUGTZZBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cc1c(C(=O)NN2CCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: OGHUHFAJQSONNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 449.77, ALogP 5.55, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: SMEFNROEYLLVDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.82, ALogP 6.33, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: GJJWPAHIGGXADY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 465.77, ALogP 4.78, HBA 5, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): Cc1c(C(=O)N[C@H]2CC[C@H](O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: QODRGVWMWOLMTE-SAABIXHNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.81, ALogP 5.84, HBA 4, HBD 2, PSA 67.15, QED 0.49
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: AIRRFXOPAYAPCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 448.78, ALogP 6.48, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1Cl
InChIKey: QTKOMAQFGBXVHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 484.21, ALogP 6.28, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1Br
InChIKey: CQOANAPFFHXAMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 528.67, ALogP 6.39, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1CF
InChIKey: RYVRPEABVWJUDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 481.79, ALogP 6.1, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-MDMVXOTPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration required for intracellular cAMP accumulation against Melanocortin 3 receptor
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1570.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: QBYHLGIJWBFDGJ-IIJHQOGRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 5 receptor expressed in HEK293 cells; N = 4
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1609.82
Compound (SMILES): Cc1c(C(=O)NC2CC3CCC2C3)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: LZYLXHWIPFCZKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 474.82, ALogP 6.73, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Cc1c(C(=O)NOC(C)(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: PNYCYGVLNOKFSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 452.77, ALogP 6.27, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: HQHBPIPKHVSEIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 538.78, ALogP 7.76, HBA 3, HBD 1, PSA 46.92, QED 0.28
Compound (SMILES): CCN(CC)C(=O)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1C
InChIKey: MVVWQUKKYBOCHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.77, ALogP 6.29, HBA 3, HBD 0, PSA 38.13, QED 0.47
Compound (SMILES): Cc1c(C(=O)OC(C)(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: IVSBKGWMJJCQHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 437.75, ALogP 6.76, HBA 4, HBD 0, PSA 44.12, QED 0.42
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: WNXQBBUGKOCHSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 462.81, ALogP 6.87, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: UEZSMNDTKLDUHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 476.84, ALogP 7.26, HBA 3, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1Cl
InChIKey: BRKGGFYGJOKMTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: FHNLUGMXKXPEFR-VKYCMGGFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 5 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1578.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: FPYYFGFPTJRMBR-JDFSLKTNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 3 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1567.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: OKHXBJLIBJDJMV-KQWISETMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 5 receptor expressed in HEK293 cells; N = 4
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1602.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: OHFMRHZLQMSCRN-VKYCMGGFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 5 receptor expressed in HEK293 cells; N = 4
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1578.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: BNFMIJIYXXMTHD-AXXQZHOQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 3 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1627.87
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: FLQGGHIOZAPIQO-JDFSLKTNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 5 receptor expressed in HEK293 cells; N = 4
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1552.76
Compound (SMILES): N#Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XIRHISFCEKCBJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 474.78, ALogP 5.5, HBA 5, HBD 1, PSA 73.95, QED 0.54
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1CC
InChIKey: GMANOBSQEZOVMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.45, ALogP 4.75, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1I
InChIKey: SFOGUIVHNCTJNB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.29, ALogP 4.79, HBA 3, HBD 0, PSA 39.19, QED 0.4
Compound (SMILES): CN(Cc1ccccc1)c1nc(O)nc(Nc2ccc3scnc3c2)n1
InChIKey: VMRHPZPEPRKOPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-induced MAP kinase autophosphorylation assay in HUVEC cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 364.43, ALogP 3.57, HBA 8, HBD 2, PSA 87.06, QED 0.56
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase K101P mutant by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): CC(C)(Nc1nc(Cl)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: HQOINTNTCVFCFZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-induced MAP kinase autophosphorylation assay in HUVEC cells
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 396.91, ALogP 5.23, HBA 7, HBD 2, PSA 75.62, QED 0.48
Compound (SMILES): CC(C)(Nc1nc(NO)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: DOXJXXFTEWRETQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of beta IRK tyrosine kinase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.48, ALogP 4.37, HBA 9, HBD 4, PSA 107.88, QED 0.36
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: GQKDYKBJRUWPQU-JAKMQLQISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.37, ALogP -2.31, HBA 9, HBD 2, PSA 152.48, QED 0.56
Compound (SMILES): COc1nc(Nc2ccc3ncsc3c2)nc(NC(C)(C)c2ccccc2)n1
InChIKey: AKDWJKHIBCIRSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-induced MAP kinase autophosphorylation assay in HUVEC cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.49, ALogP 4.58, HBA 8, HBD 2, PSA 84.85, QED 0.5
Compound (SMILES): CC(C)(Nc1nc(O)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: BJNCGWGKNWXUIL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of beta IRK tyrosine kinase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 378.46, ALogP 4.28, HBA 8, HBD 3, PSA 95.85, QED 0.48
Compound (SMILES): Oc1nc(NCc2ccccc2)nc(Nc2ccc3ncsc3c2)n1
InChIKey: CQVHGVPCTLRAMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-induced MAP kinase autophosphorylation assay in HUVEC cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.41, ALogP 3.54, HBA 8, HBD 3, PSA 95.85, QED 0.51
Compound (SMILES): NS(=O)(=O)OCC1CCc2ccccc2O1
InChIKey: OXNGFJDSVRPPCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 by ThermoFluor assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 243.28, ALogP 0.6, HBA 4, HBD 1, PSA 78.62, QED 0.84
Compound (SMILES): NS(=O)(=O)NCC1CCc2ccccc2O1
InChIKey: MVTNKPIKGGLNDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 by ThermoFluor assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 242.3, ALogP 0.17, HBA 3, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): CCN(Cc1ccccc1)c1nc(O)nc(Nc2ccc3ncsc3c2)n1
InChIKey: CUTRRQNUXLUQCJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of beta IRK tyrosine kinase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.46, ALogP 3.96, HBA 8, HBD 2, PSA 87.06, QED 0.53
Compound (SMILES): CC(C)N(Cc1ccccc1)c1nc(O)nc(Nc2ccc3ncsc3c2)n1
InChIKey: AODUHZPEXFCKHF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of beta IRK tyrosine kinase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 392.49, ALogP 4.35, HBA 8, HBD 2, PSA 87.06, QED 0.5
Compound (SMILES): CN(c1ccc2ncsc2c1)c1nc(O)nc(NC(C)(C)c2ccccc2)n1
InChIKey: XYPPNIGENTYIOF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-induced MAP kinase autophosphorylation assay in HUVEC cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 392.49, ALogP 4.3, HBA 8, HBD 2, PSA 87.06, QED 0.52
Compound (SMILES): CC(C)(Nc1nc(O)nc(Nc2ccc3[nH]cnc3c2)n1)c1ccccc1
InChIKey: BIAXZMJEGJLELQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-induced MAP kinase autophosphorylation assay in HUVEC cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.41, ALogP 3.54, HBA 7, HBD 4, PSA 111.64, QED 0.43
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: HNEIRZJZTYYDES-VPZBFSRCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 576.67, ALogP 2.52, HBA 9, HBD 2, PSA 132.86, QED 0.41
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1Cl
InChIKey: BSFXHAPAXMFAFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.84, ALogP 4.84, HBA 3, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1OC
InChIKey: IOCYQQQCJYMWDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 327.42, ALogP 4.19, HBA 4, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CNC(CF)C2
InChIKey: BBUDQLKRZPRPFD-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT K57A mutant
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.34, ALogP 1.9, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C\c1c[nH]cn1
InChIKey: FGJKKMYLQYGVLE-UXBLZVDNSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 230.7, ALogP 3.55, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CCc1cc2cc(/C(=N\N)[C@H]3CC[C@@H](OC)CC3)ccc2nc1OC
InChIKey: QWELFTVINIAHGA-KIPQDODXSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 341.46, ALogP 3.67, HBA 5, HBD 1, PSA 69.73, QED 0.51
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C/c1c[nH]cn1
InChIKey: FGJKKMYLQYGVLE-POHAHGRESA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 230.7, ALogP 3.55, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C\c1c[nH]cn1
InChIKey: SNWLVVNOSVKKRA-UXBLZVDNSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 275.15, ALogP 3.66, HBA 1, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CNC(CF)C2)N1CCSCC1
InChIKey: SBUKSNPHYWXCDG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT K57A mutant
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 330.45, ALogP 1.41, HBA 4, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1c[nH]cn1
InChIKey: PZPZHHNJIWLCNC-UXBLZVDNSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 214.24, ALogP 3.04, HBA 1, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1c[nH]cn1
InChIKey: PZPZHHNJIWLCNC-POHAHGRESA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 214.24, ALogP 3.04, HBA 1, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): N#Cc1ccc2c(c1)CCC/C2=C/c1c[nH]cn1
InChIKey: AEBLXEQBDHHLKP-QPEQYQDCSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 235.29, ALogP 3.16, HBA 2, HBD 1, PSA 52.47, QED 0.83
Compound (SMILES): CCc1cc2cc(C(=O)C3COc4ccccc4O3)ccc2nc1C
InChIKey: DNGNUEBUEKGOGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 333.39, ALogP 4.13, HBA 4, HBD 0, PSA 48.42, QED 0.68
Compound (SMILES): N#Cc1ccc2c(c1)CC/C2=C\c1c[nH]cn1
InChIKey: FFOSLNTUQPRRRB-WUXMJOGZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 221.26, ALogP 2.77, HBA 2, HBD 1, PSA 52.47, QED 0.8
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCCC4)CC1
InChIKey: NPOBWKADZAGENT-GLRZTSSQSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 337.46, ALogP 4.89, HBA 3, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): O=C(Cc1ccsc1)c1ccc2nc3c(cc2c1)CCCO3
InChIKey: NGDJXLPPONOJNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 309.39, ALogP 4.05, HBA 4, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): N#Cc1ccc2c(c1)CC/C2=C/c1ncc[nH]1
InChIKey: FXOYAFMMJCSSTE-WQLSENKSSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 221.26, ALogP 2.77, HBA 2, HBD 1, PSA 52.47, QED 0.8
Compound (SMILES): Clc1ccc2c(c1)/C(=C/c1c[nH]cn1)CCC2
InChIKey: IXZHKLPXEBEKJV-IZZDOVSWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 244.72, ALogP 3.94, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): CCc1cc2cc(C(=O)CCc3ccccc3)ccc2nc1C
InChIKey: OJHPETTZSBWESU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.4, ALogP 4.92, HBA 2, HBD 0, PSA 29.96, QED 0.63
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1
InChIKey: QOTAQTRFJWLFCR-XFHMXUHZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.41, ALogP 3.95, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCN4C)CC1
InChIKey: FEMYXLZHLZHXFH-UJKQEGAGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 338.45, ALogP 4.01, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CCc1cc2cc(C(=O)C3CC4CCC3C4)ccc2nc1C
InChIKey: JDFWQYOHYDSAAI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.72, HBA 2, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)c1ccc2nc3c(cc2c1)CCCO3
InChIKey: LQXZYHXSQNDGAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.39, ALogP 4.38, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)c1ccc2nc3c(cc2c1)CCCO3
InChIKey: HXUSRWUBSYSWII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 303.36, ALogP 3.99, HBA 3, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C/c1c[nH]cn1
InChIKey: SNWLVVNOSVKKRA-POHAHGRESA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 275.15, ALogP 3.66, HBA 1, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): CCc1cc2cc(C(=O)C[C@H]3CC[C@@H](OC)CC3)ccc2nc1C
InChIKey: RHOPMSQZYZATJZ-GLRZTSSQSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 325.45, ALogP 4.88, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): Cc1cc(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)no1
InChIKey: GOXFNNNMSCOUBS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 381.4, ALogP 0.98, HBA 11, HBD 1, PSA 127.64, QED 0.55
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCC4)CC1
InChIKey: YFOGCTLEXPQNKV-XFHMXUHZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 309.41, ALogP 4.11, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): C(=C1\CCCc2ccccc21)\c1c[nH]cn1
InChIKey: LBBCKDMLQODDIG-XYOKQWHBSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 210.28, ALogP 3.29, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1NCCOC
InChIKey: YCFZLPWPLRAMMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 370.49, ALogP 4.24, HBA 5, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): C(=C1/CCCc2ccccc21)\c1c[nH]cn1
InChIKey: LBBCKDMLQODDIG-WQLSENKSSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 210.28, ALogP 3.29, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): C(=C1\CCc2ccccc21)\c1c[nH]cn1
InChIKey: FXLOWXDBTSZJFZ-YRNVUSSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 196.25, ALogP 2.9, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CCCc1ccc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2n1
InChIKey: LHSDTLBODBZDKZ-UJKQEGAGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 311.43, ALogP 4.58, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCS4)CC1
InChIKey: LGWIMMOJBXEMBA-DRQUAOQDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 327.45, ALogP 4.27, HBA 4, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCc1cc2cc(C(=O)C3Cc4ccccc4C3)ccc2nc1C
InChIKey: VCVWFHVRSCOUBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 315.42, ALogP 4.7, HBA 2, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): Cc1cc(CN2CCC[C@@H]2CNc2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: RHIFGNLQIGAWJK-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 395.43, ALogP 1.73, HBA 11, HBD 2, PSA 136.43, QED 0.5
Compound (SMILES): CCCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C
InChIKey: XNZYJIGZEOJXTK-GLRZTSSQSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 325.45, ALogP 4.88, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): C(=C1/CCc2ccccc21)\c1c[nH]cn1
InChIKey: FXLOWXDBTSZJFZ-XFFZJAGNSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 196.25, ALogP 2.9, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(O)CC3)ccc2nc1C
InChIKey: NCQLTOUJGLFTGO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 297.4, ALogP 3.84, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): CCc1cc2cc(C(=O)Cc3ccccc3)ccc2nc1C
InChIKey: XGOOJYHXXUKMSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 289.38, ALogP 4.53, HBA 2, HBD 0, PSA 29.96, QED 0.66