lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNC(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: VTSQQYVKRAXQOP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 = 2122 nM (pChEMBL 5.670000076293945)
Descriptors: MW 528.58, ALogP 3.08, HBA 9, HBD 3, PSA 147.51, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: KLHSAPDOXFVSLI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 = 3244 nM (pChEMBL 5.489999771118164)
Descriptors: MW 544.58, ALogP 2.78, HBA 10, HBD 3, PSA 156.74, QED 0.29
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)Nc4ccncc4)CC3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: BMHJQSIHJVFMKF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 = 3235 nM (pChEMBL 5.489999771118164)
Descriptors: MW 501.51, ALogP 2.48, HBA 10, HBD 3, PSA 160.4, QED 0.34
Compound (SMILES): CN1CCN(C(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: USJVZWSGWXMRJB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 = 2144 nM (pChEMBL 5.670000076293945)
Descriptors: MW 507.56, ALogP 1.22, HBA 10, HBD 2, PSA 141.96, QED 0.42
Compound (SMILES): CCc1c(C(=O)NCCc2ccc([N+](=O)[O-])cc2)[nH]c2ccc(Cl)cc12
InChIKey: SLFLTKOMDDREOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 15 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 371.82, ALogP 4.26, HBA 3, HBD 2, PSA 88.03, QED 0.5
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: WVXDJOGNHLCWST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.9, ALogP 4.42, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: UQFCFZNAKDXJBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 5 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 340.85, ALogP 4.66, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: XNNGJUPVGNOYRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 15 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.27, ALogP 5.01, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIKey: LYYFSBQHOLAWII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 15 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.82, ALogP 4.5, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC(O)c1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: AFRWXKHLYPWETA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 15 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.96, ALogP 4.84, HBA 3, HBD 3, PSA 68.36, QED 0.53
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccccc12
InChIKey: FMYCCMUATOKUPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 15 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.52, ALogP 4.69, HBA 2, HBD 2, PSA 48.13, QED 0.66
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ncccc4s3)CC2)CC1
InChIKey: AOXOTPFMIVMRQI-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)CCC4)CC2)CC1
InChIKey: GAMGSFAKPXWRGV-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.57, ALogP 2.26, HBA 6, HBD 1, PSA 89.33, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1
InChIKey: UWWSISYOFNGXQB-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 443.57, ALogP 1.84, HBA 7, HBD 1, PSA 98.56, QED 0.76
Compound (SMILES): CC1(C)COCc2sc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)nc21
InChIKey: UUMNPPORDACEGG-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.63, ALogP 2.58, HBA 7, HBD 1, PSA 98.56, QED 0.72
Compound (SMILES): O=C(OC(c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChIKey: FQEGPIYLDRANCK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional repression of ERbeta receptor expressed in CHO-K1 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.35, ALogP 4.34, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: GEATXDJAPAHPTP-FIDNZITISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.27, ALogP 1.8, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: ZASMRPOKAYRYIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 311.39, ALogP 1.72, HBA 5, HBD 2, PSA 102.15, QED 0.9
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: CDPSHQONYNLIBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 310.4, ALogP 2.48, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(Cl)c2)s1
InChIKey: JKTIFEDMWIOIIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(Br)c2)s1
InChIKey: CPDASYVBDNZTSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 389.3, ALogP 3.24, HBA 5, HBD 1, PSA 76.13, QED 0.87
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1
InChIKey: BNPONKLNSVKAJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.39, ALogP 2.62, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C#N)c2)s1
InChIKey: UNPCEUDDZMOCCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 335.41, ALogP 2.35, HBA 6, HBD 1, PSA 99.92, QED 0.93
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1
InChIKey: WYSQFPDONBSMIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 378.4, ALogP 3.5, HBA 5, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(-n3cccn3)cc2)s1
InChIKey: QLEVPCMTGKFOAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 298.37, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(C(C)=O)cc2)s1
InChIKey: OZUSDWCWJBOURA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 274.35, ALogP 3.28, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: GOGGLHLMEJTXOK-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 2, HBA 6, HBD 2, PSA 122.46, QED 0.8
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: QYQCPRXWGNJKFL-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 2.14, HBA 6, HBD 2, PSA 122.46, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIKey: YLEDQBBRVSCHOM-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 3.02, HBA 6, HBD 2, PSA 122.46, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(-n2cccn2)cc1
InChIKey: CKUSCWLPGIBNJZ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.48, ALogP 2.79, HBA 6, HBD 2, PSA 106.14, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)Nc1nc2ccc(-c3cnc(N)c(C(F)(F)F)c3)cc2s1
InChIKey: BUYUSMTYAYHWLC-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta by KinaseGlo assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 450.45, ALogP 3.44, HBA 6, HBD 3, PSA 127.23, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)no1
InChIKey: QZJWXISXKGWWBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 481.53, ALogP 3.11, HBA 8, HBD 3, PSA 143.29, QED 0.47
Compound (SMILES): Cc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: UGXHPLJCSWLUIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.55, ALogP 3.51, HBA 7, HBD 2, PSA 114.46, QED 0.64
Compound (SMILES): CC(=O)c1ccc(-c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C)cc1
InChIKey: IUPXLLWDLOWEBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.52, ALogP 3.75, HBA 5, HBD 3, PSA 100.19, QED 0.64
Compound (SMILES): CCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1
InChIKey: WBQNJPBYOGNEQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in rat fibroblast cells assessed as reduction in AKT phosphorylation at Ser473 residue incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.53, ALogP 2.03, HBA 9, HBD 2, PSA 131.76, QED 0.56
Compound (SMILES): COc1ccccc1/C=C/c1ccc(SC)cc1
InChIKey: XXFATDVGBODBIF-JXMROGBWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1cccc(/C=C/c2ccc(SC)cc2)c1
InChIKey: JTXKNDUHHPCMOX-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by Lineweaver-Burk plot analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
InChIKey: CZNLTCTYLMYLHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes assessed as enzyme-mediated metabolite formation using paclitaxel as substrate incubated for 5 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 278.39, ALogP 4.26, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: BWCCBKUPFRNBAM-LBPRGKRZSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.36, ALogP 4.82, HBA 6, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: JKROEASKFSYUDV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.8, ALogP 3.98, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LAROZEWEPNAWMD-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human A549 cells preincubated for 30 mins followed by VN substrate addition and measured after 1 hr by crystal violet based staining method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 619.68, ALogP -3.13, HBA 9, HBD 11, PSA 290.95, QED 0.06
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1
InChIKey: GAHCTGQCJXQYNK-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 395.34, ALogP 5.38, HBA 5, HBD 2, PSA 86.62, QED 0.48
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIKey: PIAVBWNWDQQHHF-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 310.36, ALogP 4.85, HBA 3, HBD 2, PSA 64.5, QED 0.57
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(-c4cccnc4F)cc3)[nH]c2c1
InChIKey: VFAPMHXLINRCAL-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: BQPYYTDDPDJCGA-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.37, ALogP 4.48, HBA 3, HBD 2, PSA 64.5, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: BTMILTGAEMVSJA-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 248.29, ALogP 3.49, HBA 3, HBD 2, PSA 64.5, QED 0.73
Compound (SMILES): CC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: GQWZYHWBIWTFGP-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 292.34, ALogP 3.41, HBA 4, HBD 3, PSA 84.73, QED 0.69
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)cc1
InChIKey: ZOQCEVXVQCPESC-VMPITWQZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 192.21, ALogP 1.97, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): COc1cc(C(O)CNC(C)C)ccc1O
InChIKey: XXCCGRRUBBGZRE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT2-expressing HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.29, ALogP 1.43, HBA 4, HBD 3, PSA 61.72, QED 0.71
Compound (SMILES): Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
InChIKey: ZPFVQKPWGDRLHL-WITOOOCMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Nelfinavir transepithelial transport (basal to apical) (Nelfinavir: 0.02 uM) in Caco-2 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 527.62, ALogP 5.21, HBA 5, HBD 1, PSA 48.83, QED 0.37
Compound (SMILES): CCCCC[N+](CCCCC)(CCCCC)CCCCC
InChIKey: GJSGYPDDPQRWPK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 298.58, ALogP 6.56, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.[Cl-]
InChIKey: QOYNJNDPPQNAPL-UHFFFAOYSA-M
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (in the absence of bicarbonate) (TEA: 20 uM) in OCT2-expressing HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.49, ALogP 4.35, HBA 2, HBD 0, PSA 19.48, QED 0.64
Compound (SMILES): CCC[N+](CCC)(CCC)CCC
InChIKey: OSBSFAARYOCBHB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in Xenopus laevis oocytes
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 186.36, ALogP 3.44, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: QZVNQOLPLYWLHQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.57, ALogP 4.21, HBA 8, HBD 1, PSA 111.01, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(O)c1
InChIKey: UHYWVEURSKDJJI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.24, ALogP 2.34, HBA 3, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(O)c1
InChIKey: QRGCIJVRPSXXNA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.69, ALogP 3, HBA 3, HBD 3, PSA 86.63, QED 0.81
Compound (SMILES): COc1cc(NC(=O)c2cccc(O)c2)c(C(=O)O)cc1OC
InChIKey: HJZFMYQOUXCRHT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.3, ALogP 2.36, HBA 5, HBD 3, PSA 105.09, QED 0.78
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccc(O)c1
InChIKey: RLQDLAXIDYUFND-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 302.24, ALogP 2.25, HBA 5, HBD 3, PSA 129.77, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(O)c1
InChIKey: NTURBAOVFJKLGD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 336.14, ALogP 3.11, HBA 3, HBD 3, PSA 86.63, QED 0.8
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: XVNMHFWMJGUHNU-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of human EPHA3 using myelin basic protein as substrate after 120 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: JEGXZNWQZSCMSO-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of human EPHA3 using myelin basic protein as substrate after 120 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.24, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: USCHMMYHVNRFLC-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of human EPHA3 using myelin basic protein as substrate after 120 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.42, ALogP 4.21, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: ZCJWZBQSYOQFSO-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of human EPHA3 using myelin basic protein as substrate after 120 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.63, HBA 7, HBD 2, PSA 90.88, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2n1.Cl
InChIKey: SGRXIOQCKTXPRA-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of human EPHA3 using myelin basic protein as substrate after 120 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.02, HBA 8, HBD 2, PSA 103.77, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: KEIKAKXWVRQTMW-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of human EPHA3 using myelin basic protein as substrate after 120 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.89, HBA 7, HBD 1, PSA 82.09, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: NUPRDNLZQRGCRK-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of human EPHA3 using myelin basic protein as substrate after 120 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.97, HBA 7, HBD 1, PSA 82.09, QED 0.53
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccccc1F
InChIKey: MNEUEWDEJDGILN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.33, ALogP 3.3, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1c(F)cc(F)cc1F
InChIKey: MSRMXMWRFIIIMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.31, ALogP 3.58, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccc(F)cc1C(F)(F)F
InChIKey: WZTXCIJAMBUMOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.33, ALogP 4.32, HBA 5, HBD 1, PSA 59.93, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1
InChIKey: UCTMDJGIDNKBDF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.45, ALogP 4.69, HBA 3, HBD 1, PSA 62.82, QED 0.57
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: ZQSONULFAWDAJO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 300.38, ALogP 3.41, HBA 3, HBD 1, PSA 62.82, QED 0.8
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccccc3-c3ccccc3)nc2c1
InChIKey: QYIHIOVAOFXKMA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1
InChIKey: TWKAGABGOWTMNM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: OVLFWNCKGOPFPU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: GBMMBKZVOXBMPW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.38, ALogP 4.43, HBA 3, HBD 1, PSA 62.82, QED 0.74
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2c1
InChIKey: XLSXASRFKWCYKL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.38, ALogP 4.31, HBA 4, HBD 1, PSA 72.05, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3F)nc2c1
InChIKey: STZWTQUFIPPPOA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3F)nc2c1
InChIKey: WJKJOKNERLASNI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)c(-c4ccccc4)c3)nc2c1
InChIKey: WSLDJBIBBVFJHZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3Cl)nc2c1
InChIKey: NXOWVMXRWKZXSK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3Cl)nc2c1
InChIKey: ITFCVHBIFHOZNC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)c(-c4ccccc4)c3)nc2c1
InChIKey: WSRNACDNBXDTGA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3C)nc2c1
InChIKey: IMBFWYWYCCHQOY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3C)nc2c1
InChIKey: UQCBLTGPBKOQCM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(C)c(-c4ccccc4)c3)nc2c1
InChIKey: UFIJMRPHGQWUEU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)n3)nc2c1
InChIKey: YLESIDOZBVSZQT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1
InChIKey: JXONDSQREGQXDN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cncc(-c4ccccc4)c3)nc2c1
InChIKey: YVJHUNTXORFZSN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccnc(-c4ccccc4)c3)nc2c1
InChIKey: WYLTXXROXQGYPA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccc(=O)n(-c4ccccc4)c3)nc2c1
InChIKey: KKANPYOQEOCPDF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2[nH]c(-c3ccc(=O)n(-c4ccccc4)c3)nc2c1
InChIKey: AYWOBRMICRHNEJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.5, ALogP 3.95, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): O=c1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cn1-c1ccccc1
InChIKey: TWDJYRDXTHJMHU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.38, ALogP 3.67, HBA 5, HBD 1, PSA 84.82, QED 0.55
Compound (SMILES): O=c1ccc(-c2nc3cc(S(=O)(=O)CC(F)(F)F)ccc3[nH]2)cn1-c1ccccc1
InChIKey: ASOXHYLKWBYUGP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.41, ALogP 3.72, HBA 5, HBD 1, PSA 84.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cn(-c4ccccc4)ccc3=O)nc2c1
InChIKey: IGDKFGZQZAKEIU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccn(-c4ccccc4)c3=O)nc2c1.Cl
InChIKey: GTLZLQHDDDIYEB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: TWYGWSBDUAYKOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 282.3, ALogP 2.51, HBA 3, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: GLWYAZGVFPQERJ-DHDCSXOGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 303.29, ALogP 2.47, HBA 5, HBD 1, PSA 68.53, QED 0.4
Compound (SMILES): CC(=O)c1c(C(=O)O)n(C)c2cc3c(cc12)OCO3
InChIKey: MSQYFBOARCZQJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 261.23, ALogP 1.81, HBA 5, HBD 1, PSA 77.76, QED 0.83
Compound (SMILES): COc1ccccc1/C(O)=C/C(=O)/C=C(\O)C(=O)O
InChIKey: VBMMVOBSMVNEDI-SQXCDDPUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 264.23, ALogP 1.69, HBA 5, HBD 3, PSA 104.06, QED 0.55
Compound (SMILES): COC(=O)/C(O)=C/C(=O)/C=C(\O)c1ccccc1OC
InChIKey: UQWSSOBMGXYYND-OXAWKVHCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 278.26, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)[nH]n1
InChIKey: UMBNLHISMDBAOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 317.35, ALogP 3.78, HBA 3, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): COC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)[nH]n1
InChIKey: UGSLTXDALPGIBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.38, ALogP 3.87, HBA 4, HBD 1, PSA 59.91, QED 0.58
Compound (SMILES): O=C(O)/C(O)=C1/C(=O)Nc2ccccc21
InChIKey: AYXHTLYVLFBGFZ-FPLPWBNLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 205.17, ALogP 0.99, HBA 3, HBD 3, PSA 86.63, QED 0.47
Compound (SMILES): COC(=O)/C(O)=C1/C(=O)Nc2ccccc21
InChIKey: QTCJRPWPTSANPA-HJWRWDBZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 219.2, ALogP 1.08, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): COC(=O)/C(O)=C1/C(=O)N(c2ccccc2)c2ccccc21
InChIKey: SDXYEGNVVCKOFJ-PFONDFGASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 2.81, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCn1cc(C2=C(O)C(=O)NC2=O)c2ccccc21
InChIKey: LZOXRRZQUWDFMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 256.26, ALogP 1.59, HBA 4, HBD 2, PSA 71.33, QED 0.8
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: TUBOBKVJOSIWIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 328.32, ALogP 1.96, HBA 5, HBD 6, PSA 125.81, QED 0.41
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FFHBJDQSGDNCIV-MFVUMRCOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1025.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: LMTCYYTZYVZVDJ-WCHRTOSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1510.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: XTFWFFODDNNYFQ-OCUCUBOXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1707.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: IVRFZQRHPFZUMZ-WGEDKLGZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1543.75