lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N2CCN(C3CCOCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FATLRKJCHAOJJR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 545.56, ALogP 4.16, HBA 8, HBD 1, PSA 89.05, QED 0.47
Compound (SMILES): Cc1nc(N2CCN(S(C)(=O)=O)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: CXCWGEQMQXGNLO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.99, ALogP 2.69, HBA 7, HBD 1, PSA 104.73, QED 0.57
Compound (SMILES): Cc1nc(N2CCN(C(=O)C(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: RTXBYXZOKLASPV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 481.98, ALogP 3.91, HBA 6, HBD 1, PSA 87.66, QED 0.57
Compound (SMILES): Cc1nc(N2CCN(C(=O)C(C)C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: TZZOHEWIWJHRCC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 531.54, ALogP 4.16, HBA 7, HBD 1, PSA 96.89, QED 0.49
Compound (SMILES): Cc1nc(N2CCN(C(=O)CC(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: IKCPBWACRZGARJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.01, ALogP 4.3, HBA 6, HBD 1, PSA 87.66, QED 0.53
Compound (SMILES): COCC(=O)N1CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: OKSOWONTXQDTDA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 483.96, ALogP 2.9, HBA 7, HBD 1, PSA 96.89, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: QHXFJXDNPWAFLV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 479.97, ALogP 3.67, HBA 6, HBD 1, PSA 87.66, QED 0.58
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VBVNXVROVHGMMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 529.52, ALogP 3.91, HBA 7, HBD 1, PSA 96.89, QED 0.5
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: YIYQKPIFAYQUCR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494, ALogP 4.06, HBA 6, HBD 1, PSA 87.66, QED 0.56
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: CZHSVOUPKZDEAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 543.55, ALogP 4.3, HBA 7, HBD 1, PSA 96.89, QED 0.47
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: HXVFGDMHKQJMQN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 508.02, ALogP 4.45, HBA 6, HBD 1, PSA 87.66, QED 0.53
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: NATQXVOVEHJDPW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 522.05, ALogP 4.84, HBA 6, HBD 1, PSA 87.66, QED 0.5
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: GVLCVOHVQYOSEG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516, ALogP 4.57, HBA 6, HBD 1, PSA 87.66, QED 0.4
Compound (SMILES): Cc1nc(N2CCCCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: PTQMJIIDCSMCJT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.91, ALogP 4.6, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1nc(N2CCC(O)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: BIQUSPAOXOOXCY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 426.9, ALogP 3.57, HBA 6, HBD 2, PSA 87.58, QED 0.65
Compound (SMILES): COC1CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: UALREEQUXGIYOP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 440.93, ALogP 4.22, HBA 6, HBD 1, PSA 76.58, QED 0.62
Compound (SMILES): Cc1nc(N2CCC(O)CC2)nc2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc12
InChIKey: QLQCFHCKXODTFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.96, ALogP 4.35, HBA 6, HBD 2, PSA 87.58, QED 0.6
Compound (SMILES): Cc1nc(N2CCC(C(=O)NC(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: PUKCRVYBPKTZCS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.01, ALogP 4.35, HBA 6, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): Cc1nc(N2CCC(C(=O)NC(C)C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: OXPOYCKRLRTTTK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 545.56, ALogP 4.6, HBA 7, HBD 2, PSA 105.68, QED 0.43
Compound (SMILES): Cc1nc(N2CCC(C(=O)N(C)C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: BIZJZDNIMGZFMO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 531.54, ALogP 4.16, HBA 7, HBD 1, PSA 96.89, QED 0.49
Compound (SMILES): Cc1nc(N2CCC(C(=O)NC3CC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: XAQPGFPHOPGQIV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 543.55, ALogP 4.35, HBA 7, HBD 2, PSA 105.68, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(C(N)=O)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: JMARNXKZCXBSOK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 503.48, ALogP 3.56, HBA 7, HBD 2, PSA 119.67, QED 0.51
Compound (SMILES): Cc1nc(N2CCC(C(=O)C3CC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FICDGJCIJUMGGC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 528.53, ALogP 5.05, HBA 7, HBD 1, PSA 93.65, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(N)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: SMFQUUUKVWCGTO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.92, ALogP 3.54, HBA 6, HBD 2, PSA 93.37, QED 0.65
Compound (SMILES): Cc1nc(N2CCC(N)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: KAHBEUKJRZVFSH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.47, ALogP 3.78, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): Cc1nc(N2CCC(NC(=O)C(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: QOXMPPKHWQUOCP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 496.01, ALogP 4.35, HBA 6, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): Cc1nc(N2CCC(NC(=O)NC(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: JUAIFEVEDGYHPP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.03, ALogP 4.29, HBA 6, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: XLARMCNJVYOFFY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 480.01, ALogP 4.67, HBA 6, HBD 1, PSA 70.59, QED 0.55
Compound (SMILES): CN(C(=O)Nc1cnc(-c2ccccc2)cn1)[C@H]1CC[C@]2(CC1)OC(=O)c1ccncc12
InChIKey: PZHDBZKHTKEPPX-SMQSCJQKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at human NPYY1 assessed as inhibition of [35S]GTPgammaS binding
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 4.01, HBA 6, HBD 1, PSA 97.31, QED 0.63
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: VPUFQSGUFCOEEC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 519.88, ALogP 3.91, HBA 7, HBD 2, PSA 76.21, QED 0.51
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3)cc12
InChIKey: PQPMJTCWFPFGAC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 494.04, ALogP 5.06, HBA 6, HBD 1, PSA 70.59, QED 0.52
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc12
InChIKey: VNZZEVIBFGYDGA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.07, ALogP 5.45, HBA 6, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: UGBAVCHVXLWGAY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.56, ALogP 4.92, HBA 7, HBD 1, PSA 79.82, QED 0.47
Compound (SMILES): Cc1nc(N2CCC(N3CCOCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FXOJSGMTYREKGV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 545.56, ALogP 4.16, HBA 8, HBD 1, PSA 89.05, QED 0.47
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3=O)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: BFJHXQVIPAUQOC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 543.55, ALogP 4.45, HBA 7, HBD 1, PSA 96.89, QED 0.47
Compound (SMILES): Cc1nc(N2CCC(C)(O)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: RYQOIJFVLVAMNR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.93, ALogP 3.96, HBA 6, HBD 2, PSA 87.58, QED 0.62
Compound (SMILES): CCC1(O)CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: YYAGULWMROZPSR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 454.96, ALogP 4.35, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CCC1(O)CCN(c2nc(C)c3cc(NC(=O)COc4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
InChIKey: DOOFTVIGMHIZKY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 504.51, ALogP 4.6, HBA 7, HBD 2, PSA 96.81, QED 0.49
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VNLCVMLMBFTCQK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 516.52, ALogP 4.6, HBA 7, HBD 2, PSA 96.81, QED 0.47
Compound (SMILES): Cc1nc(N2CCC(O)(C3CCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: CRNUKQBVMDGJSZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 530.55, ALogP 4.99, HBA 7, HBD 2, PSA 96.81, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(O)(C3CCCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: UQFJSPHVWZDNLB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 558.6, ALogP 5.77, HBA 7, HBD 2, PSA 96.81, QED 0.38
Compound (SMILES): Cc1nc(N2CCC(O)(c3ccccc3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: PWJPGXZXFPAFTM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 552.55, ALogP 5.34, HBA 7, HBD 2, PSA 96.81, QED 0.32
Compound (SMILES): Cc1nc(N2CCC(O)(c3ccc(F)cc3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: JJCJCHICGRXGFD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 570.54, ALogP 5.48, HBA 7, HBD 2, PSA 96.81, QED 0.28
Compound (SMILES): Cc1nc(N2CCC(O)(c3cccc(F)c3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: MFBIXPUCLVRBKR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 570.54, ALogP 5.48, HBA 7, HBD 2, PSA 96.81, QED 0.28
Compound (SMILES): Cc1nc(N2CCC(O)(c3ccc(F)cn3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: LJLZIZYPEHICQG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 571.53, ALogP 4.88, HBA 8, HBD 2, PSA 109.7, QED 0.3
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)Cc3ccc(cc3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: XNDGXBNDCNRYDE-IOLBBIBUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein by dixon plot method
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)NCc1cccc(C[C@H](NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)C(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: HJCCPKALMCCVEK-SAIUNTKASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein by dixon plot method
Measurement: Ki = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 740.89, ALogP 2.51, HBA 7, HBD 9, PSA 253.44, QED 0.05
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)CNC(=O)CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: DBLYNSSCIKMVDW-WUFINQPMSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein by dixon plot method
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 661.79, ALogP 1.07, HBA 7, HBD 7, PSA 212.44, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)CN3CCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: IHGDLTOMAAIKHD-QPPIDDCLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein by dixon plot method
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 822.01, ALogP 0.91, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3ccc(cc3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: UIBUHBYTPNMHCK-IOLBBIBUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein by dixon plot method
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)CN3CCN(CC3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: UPFBONOEYAFXQG-QPPIDDCLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein by dixon plot method
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 822.01, ALogP 0.91, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3cccc(c3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: MLVTZWQEWUGCSC-IOLBBIBUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein by dixon plot method
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCC=CCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: XWJGZMVWOIPRDB-SZAHLOSFSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein by dixon plot method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 681.82, ALogP 3.37, HBA 7, HBD 5, PSA 172.7, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCCCCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: HFYJVMKRIIAVFV-SZAHLOSFSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein by dixon plot method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 683.83, ALogP 3.6, HBA 7, HBD 5, PSA 172.7, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(c3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: BKSCOHJNKDJECO-XZWHSSHBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein by dixon plot method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 681.78, ALogP 0.64, HBA 11, HBD 5, PSA 215.66, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(n3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: PODBMIDYMFKRKE-URLMMPGGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein by dixon plot method
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 682.77, ALogP 0.03, HBA 12, HBD 5, PSA 228.55, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc([n+]3[O-])Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: JHMXQSCNNYBMEN-URLMMPGGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein by dixon plot method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 698.77, ALogP -0.73, HBA 12, HBD 5, PSA 242.6, QED 0.06
Compound (SMILES): CCOc1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: HNGORDVZNLENER-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 529.49, ALogP 3.66, HBA 8, HBD 2, PSA 85.44, QED 0.46
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(OCC(C)C)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: VWBUFACHINJXSO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 557.54, ALogP 4.29, HBA 8, HBD 2, PSA 85.44, QED 0.4
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(C(=O)Nc2ccccc2)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: CSWJHPQUGVGBIV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 604.56, ALogP 4.51, HBA 8, HBD 3, PSA 105.31, QED 0.27
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(COCC(F)(F)F)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: YJOVRFFTOQUZOT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 597.48, ALogP 4.34, HBA 8, HBD 2, PSA 85.44, QED 0.38
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(CCC(C)(C)C)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: BZWINHLDUBAFJC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 569.6, ALogP 5.24, HBA 7, HBD 2, PSA 76.21, QED 0.38
Compound (SMILES): Cc1noc(-c2cc(NCCN3CCCC3)c(C)c(N3CCN(c4ncnc5[nH]nc(Br)c45)CC3)c2)n1
InChIKey: HGCQHRUBKWVKHA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 567.5, ALogP 3.62, HBA 10, HBD 2, PSA 115.13, QED 0.34
Compound (SMILES): COC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: UUZYXVMMMLOUNS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 543.47, ALogP 3.04, HBA 9, HBD 2, PSA 102.51, QED 0.44
Compound (SMILES): CCC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: DEJZGAXRKVTAOI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.5, ALogP 3.85, HBA 8, HBD 2, PSA 93.28, QED 0.42
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(C(=O)CCC(F)(F)F)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: IKBSEBRGSVFUHM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 609.5, ALogP 4.78, HBA 8, HBD 2, PSA 93.28, QED 0.34
Compound (SMILES): CN1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1
InChIKey: OBLXNGPYONEFAL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.33, ALogP 1.91, HBA 3, HBD 2, PSA 64.78, QED 0.72
Compound (SMILES): O=C(c1ccncc1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1
InChIKey: ZPOKSLXILOTPCR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 389.39, ALogP 2.65, HBA 4, HBD 2, PSA 94.74, QED 0.55
Compound (SMILES): O=C(c1ccc(CN2CCCCC2)cc1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1
InChIKey: VDTAJUONJQNBDK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 485.56, ALogP 4.24, HBA 4, HBD 2, PSA 85.09, QED 0.45
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2ccc(F)cc2Br)no1
InChIKey: CXHZPUIYOWOMEL-VLIAUNLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 8654 nM (pChEMBL 5.059999942779541)
Descriptors: MW 453.26, ALogP 4.49, HBA 4, HBD 2, PSA 58.29, QED 0.61
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)no1
InChIKey: UPRILTGQBKRVGC-ODXCJYRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 425.26, ALogP 4.89, HBA 4, HBD 2, PSA 58.29, QED 0.63
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2ccc(F)cc2Cl)no1
InChIKey: LQMJDFXYANXGEK-VLIAUNLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 408.81, ALogP 4.38, HBA 4, HBD 2, PSA 58.29, QED 0.68
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2ccccc2Cl)c1Br
InChIKey: KYKXDBASGIWWGF-XCLFUZPHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 469.71, ALogP 5, HBA 4, HBD 2, PSA 58.29, QED 0.57
Compound (SMILES): Nc1ccc2c(c1)S(=O)(=O)NC2=O
InChIKey: SSRKZHLPNHLAKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 198.2, ALogP -0.3, HBA 4, HBD 2, PSA 89.26, QED 0.56
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PGAMXUGSHMQFKD-BPAMBQHCSA-N
Target: Ubiquitin-like modifier-activating enzyme 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P41226
Assay: Inhibition of UBA7 (unknown origin) in presence of ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.49, ALogP -0.23, HBA 11, HBD 4, PSA 174.71, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2
InChIKey: VIQYGEOSRSOQKW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 426.54, ALogP 4.12, HBA 7, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncs3)nc(C)n1CC2
InChIKey: OQHKHTONZCAETM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 327.41, ALogP 3.56, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N4CCOCC4)s3)ncn1CC2
InChIKey: CYERGDRLLOCHQC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 426.5, ALogP 2.72, HBA 8, HBD 0, PSA 78.71, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N4CCCOCC4)s3)ncn1CC2
InChIKey: PMOGXWRUBZRFGT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.53, ALogP 3.11, HBA 8, HBD 0, PSA 78.71, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)NC4CCOCC4)s3)ncn1CC2
InChIKey: BTYONSNIAIDRLB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.53, ALogP 3.16, HBA 8, HBD 1, PSA 87.5, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)NCc4ccccc4)s3)ncn1CC2
InChIKey: AXNJNPPDLFAOFG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 446.53, ALogP 4.18, HBA 7, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(CO)s3)ncn1CC2
InChIKey: ZTBPCVNOICVBPF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 343.41, ALogP 2.74, HBA 7, HBD 1, PSA 69.4, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(N4CCOCC4)s3)ncn1CC2
InChIKey: WIWOBGNIVSRLMD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 398.49, ALogP 3.08, HBA 8, HBD 0, PSA 61.64, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(CN4CCOCC4)s3)ncn1CC2
InChIKey: YQQZBBVGXNRWDB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 412.52, ALogP 3.08, HBA 8, HBD 0, PSA 61.64, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(CN4CCCOCC4)s3)ncn1CC2
InChIKey: FDVCQTUMHBUUBK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 426.54, ALogP 3.47, HBA 8, HBD 0, PSA 61.64, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnco3)ncn1CC2
InChIKey: QHSCQKJQHYEWNV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 297.31, ALogP 2.78, HBA 6, HBD 0, PSA 62.31, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccc(Cl)c3)ncn1CC2
InChIKey: PQLTZXWSOPPUKC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 340.81, ALogP 4.44, HBA 4, HBD 0, PSA 36.28, QED 0.71
Compound (SMILES): COc1cccc(-c2ncn3c2-c2cc(OC)c(OC)cc2CC3)c1
InChIKey: QRQLCTXXSWRKOM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 336.39, ALogP 3.8, HBA 5, HBD 0, PSA 45.51, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccc(Br)c3)ncn1CC2
InChIKey: IBCQPBVZDUYUML-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.26, ALogP 4.55, HBA 4, HBD 0, PSA 36.28, QED 0.66
Compound (SMILES): CCOc1cccc(-c2ncn3c2-c2cc(OC)c(OC)cc2CC3)c1
InChIKey: PEQLYWXDQWUMMO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 350.42, ALogP 4.19, HBA 5, HBD 0, PSA 45.51, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccc(N4CCOCC4)c3)ncn1CC2
InChIKey: SNNCEZIHQHWPHU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 391.47, ALogP 3.63, HBA 6, HBD 0, PSA 48.75, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccnc3)ncn1CC2
InChIKey: DKAIIUQWPLZTEM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 307.35, ALogP 3.19, HBA 5, HBD 0, PSA 49.17, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccnc3)nc(C)n1CC2
InChIKey: TUBLFDLSEINHAR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 321.38, ALogP 3.49, HBA 5, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncs3)ncn1CC2
InChIKey: GFIAXSKRRKHJBD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 313.38, ALogP 3.25, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3)c(C(N)=O)cnc2c1
InChIKey: QWDANQMCVSOTGM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 358.4, ALogP 4.35, HBA 5, HBD 2, PSA 94.04, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3)c(C(=O)O)cnc2c1
InChIKey: LIQNVPVFYAIYPC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 359.39, ALogP 4.95, HBA 5, HBD 2, PSA 88.25, QED 0.54
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc(Cl)c2Cl)c1Br
InChIKey: OZFKVMALEJNYGS-ODXCJYRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 504.16, ALogP 5.65, HBA 4, HBD 2, PSA 58.29, QED 0.48
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c2Br)c1C
InChIKey: QPHJBQDZTCDVEK-ZHRRBRCNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 463.32, ALogP 4.96, HBA 4, HBD 2, PSA 58.29, QED 0.58
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2c(Cl)cccc2Cl)c1Br
InChIKey: BBXHLOWFZRSHFF-GIPWTMENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 504.16, ALogP 5.65, HBA 4, HBD 2, PSA 58.29, QED 0.48
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc3ccccc23)c1Br
InChIKey: YRFOMLDHCYGMMU-KOSHJBKYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 485.33, ALogP 5.5, HBA 4, HBD 2, PSA 58.29, QED 0.4
Compound (SMILES): CC(=O)NCCc1ccccc1-c1noc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIKey: MMQZUVZXVOBUEW-KOSHJBKYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 520.37, ALogP 4.03, HBA 5, HBD 3, PSA 87.39, QED 0.46
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIKey: SEGYVZKSGPIGLE-KOSHJBKYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs by fluorescence analysis in presence of human plasma
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 520.37, ALogP 4.03, HBA 5, HBD 3, PSA 87.39, QED 0.46