lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H](C[C@H](CCCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: FAGGXJIQQFFJPS-SIKLNZKXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 420.5, ALogP 4.51, HBA 4, HBD 3, PSA 70.59, QED 0.25
Compound (SMILES): CO[C@H](C[C@H](CCCCCNCCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: RQBZWNAQMGTMRV-NZQKXSOJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.53, ALogP 4.56, HBA 4, HBD 3, PSA 70.59, QED 0.23
Compound (SMILES): Cc1cc(O[C@H](CCCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: XFURHGYYAQEIDE-HXUWFJFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 406.47, ALogP 4.18, HBA 4, HBD 3, PSA 70.59, QED 0.3
Compound (SMILES): Cc1cc(O[C@H](CCCCCNCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: LRQNXHQVOXUZNI-OAQYLSRUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 420.5, ALogP 4.23, HBA 4, HBD 3, PSA 70.59, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](Oc2ccc(CCc3ccc(O)cc3O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MSCBNFCPJSAUNX-OUUBHVDSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of Tyrosinase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 408.4, ALogP -0.23, HBA 9, HBD 7, PSA 160.07, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3ccc(CCc4ccc(O)cc4O)c(O)c3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GNSSXRNTJOLYMI-RMQXEJAKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of Tyrosinase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 570.54, ALogP -2.41, HBA 14, HBD 10, PSA 239.22, QED 0.15
Compound (SMILES): OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3ccc(CCc4ccc(O)cc4O)c(O)c3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GNSSXRNTJOLYMI-IWODYCRQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of Tyrosinase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 570.54, ALogP -2.41, HBA 14, HBD 10, PSA 239.22, QED 0.15
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1
InChIKey: RUQCGNRXDVIDAJ-XDHOZWIPSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK-beta expressed in insect Sf21 cells using phospho-Ulight-IkappaB-alpha as substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.32, ALogP 3.51, HBA 4, HBD 1, PSA 84.6, QED 0.45
Compound (SMILES): O=C(O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC(F)(F)F
InChIKey: SBQJZSWQMQYGNB-MEMKJMHRSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Desensitization of 5-oxo-ETE receptor in indo-1-labeled human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 372.43, ALogP 5.94, HBA 2, HBD 1, PSA 54.37, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: FRAFXYQJEIADQB-RMKNXTFCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 25 mins by spectrophotometry
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 306.37, ALogP 3.25, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: WLZPAFGVOWCVMG-FPYGCLRLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 25 mins by spectrophotometry
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 322.36, ALogP 2.95, HBA 3, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1
InChIKey: UXBDRKNYXUPWEL-RUDMXATFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 25 mins by spectrophotometry
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 336.39, ALogP 3.25, HBA 3, HBD 3, PSA 74.35, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1O
InChIKey: ANXSVAOJTRHGIE-XVNBXDOJSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 25 mins by spectrophotometry
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 352.39, ALogP 2.96, HBA 4, HBD 4, PSA 94.58, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)cc23)cc(OC)c1O
InChIKey: ADXYVJDZSILCMZ-ZZXKWVIFSA-N
Target: Alpha-glucosidase MAL62 (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P07265
Assay: Inhibition of yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 min before substrate addition and measured after 10 min by spectrophotometry
Measurement: IC50 = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 382.42, ALogP 2.97, HBA 5, HBD 4, PSA 103.81, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)c2nccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1
InChIKey: LXXMCXSSRNPVRZ-HWKANZROSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.6, HBA 5, HBD 1, PSA 81.42, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccccc3n2C/C=C/c2cccc(OCC(=O)O)c2)cc1
InChIKey: NROGDGHZDALZRE-FNORWQNLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 426.47, ALogP 4.75, HBA 5, HBD 1, PSA 81.42, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)c2nccn2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIKey: OSZFOSPLHYUIJD-FNORWQNLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.47, ALogP 4.38, HBA 5, HBD 1, PSA 81.42, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)c2nc(C)c(C)n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIKey: OLURKACQOUCJMH-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 432.52, ALogP 4.99, HBA 5, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2nc3c(n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)CCCC3)cc1
InChIKey: JRGBCBYJNSFBBY-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.56, ALogP 5.26, HBA 5, HBD 1, PSA 81.42, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccccc3n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIKey: KMHNYIMVDBRUQH-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 454.53, ALogP 5.53, HBA 5, HBD 1, PSA 81.42, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccccc3n2/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIKey: KIOTXDQBVLNGIE-FOCLMDBBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.5, ALogP 5.45, HBA 5, HBD 1, PSA 81.42, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccccc3n2Cc2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIKey: ONJDXLUPSLUGAQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 428.49, ALogP 4.87, HBA 5, HBD 1, PSA 81.42, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccccc3n2-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIKey: IAPSBVDAXGRSQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 414.46, ALogP 4.81, HBA 5, HBD 1, PSA 81.42, QED 0.46
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(-c4ncco4)cc32)cn1
InChIKey: NDEKCXPPYOYMCC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 322.33, ALogP 1.71, HBA 7, HBD 2, PSA 115.62, QED 0.59
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(-c4nc(C)co4)cc32)cn1
InChIKey: WKNCPEMDEPQBEC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 336.36, ALogP 2.02, HBA 7, HBD 2, PSA 115.62, QED 0.59
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(-n4nccn4)cc32)cn1
InChIKey: ODSUERSBEVFOKL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 322.33, ALogP 0.64, HBA 8, HBD 2, PSA 120.3, QED 0.57
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(-n4cccn4)cc32)cn1
InChIKey: IWIIEGCJOFYIEZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.34, ALogP 1.24, HBA 7, HBD 2, PSA 107.41, QED 0.59
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCC4CCN(C)CC4)cc32)cn1
InChIKey: UWYMUPCFKIHBRF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 382.47, ALogP 1.78, HBA 7, HBD 2, PSA 102.06, QED 0.7
Compound (SMILES): COCCCOc1cc2c([nH]c(=O)n2Cc2ccc(C)nc2)c(N)n1
InChIKey: HNHVJMSTXZRVLD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 343.39, ALogP 1.47, HBA 7, HBD 2, PSA 108.05, QED 0.63
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCC4CCOC4)cc32)cn1
InChIKey: KVJIOFLUTIQSPP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 355.4, ALogP 1.47, HBA 7, HBD 2, PSA 108.05, QED 0.72
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCC4CCOCC4)cc32)cn1
InChIKey: DIGKZBFXEHAQBV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 369.43, ALogP 1.86, HBA 7, HBD 2, PSA 108.05, QED 0.71
Compound (SMILES): Cc1c2c(n3c1CCNCCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: IITHJJYWUUDGJR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.52, ALogP 2.99, HBA 5, HBD 3, PSA 89.15, QED 0.69
Compound (SMILES): Cc1c2c(n3c1CCNCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: ONSZXRWGRDRNEL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 12440 nM (pChEMBL 4.909999847412109)
Descriptors: MW 380.49, ALogP 2.6, HBA 5, HBD 3, PSA 89.15, QED 0.71
Compound (SMILES): Cc1c2c(n3c1CCCNCC(C)(C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: JCTMDPHVBFNGBT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 436.6, ALogP 4.01, HBA 5, HBD 3, PSA 89.15, QED 0.63
Compound (SMILES): Cc1c2c(n3c1CCCNC(C)(C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: DGACETPAWZTFGK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.57, ALogP 3.77, HBA 5, HBD 3, PSA 89.15, QED 0.65
Compound (SMILES): Cc1c2c(n3c1CCCNCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: TYIQJDOOEFGQMB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 394.52, ALogP 2.99, HBA 5, HBD 3, PSA 89.15, QED 0.69
Compound (SMILES): Cc1c2c(n3c1CCNCC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: SBTPIZYWNCHNOG-AWEZNQCLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.55, ALogP 3.38, HBA 5, HBD 3, PSA 89.15, QED 0.67
Compound (SMILES): Cc1c2c(n3c1CCCNCC(C)(C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: MVCUNJZCOUMLGB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 422.57, ALogP 3.77, HBA 5, HBD 3, PSA 89.15, QED 0.65
Compound (SMILES): Cc1c2c(n3c1CCNCC(C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: CGRRWEHFMJJYJW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 408.55, ALogP 3.23, HBA 5, HBD 3, PSA 89.15, QED 0.68
Compound (SMILES): Cc1c2c(n3c1CCNCC(O)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: HCVIFNBSHQYBJD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 410.52, ALogP 1.96, HBA 6, HBD 4, PSA 109.38, QED 0.57
Compound (SMILES): Cc1c2c(n3c1CCNCCOCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: LHSUFRLOYYYVOY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 424.55, ALogP 2.61, HBA 6, HBD 3, PSA 98.38, QED 0.65
Compound (SMILES): Cc1c2c(n3c1CNCCCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: LAXQKYDCHHCCKI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.52, ALogP 3.34, HBA 5, HBD 3, PSA 89.15, QED 0.69
Compound (SMILES): Cc1c2c(n3c1CNCCC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: FYPQZUMXQDYMNW-AWEZNQCLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.55, ALogP 3.72, HBA 5, HBD 3, PSA 89.15, QED 0.67
Compound (SMILES): Cc1c2c(n3c1CCC(C)NCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: CAHNSUHXKWWSRY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 408.55, ALogP 3.38, HBA 5, HBD 3, PSA 89.15, QED 0.67
Compound (SMILES): Cc1c2c(n3c1CC[C@@H](C)N[C@H](C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: ZJLULZSQJMGWCS-HUUCEWRRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.57, ALogP 3.76, HBA 5, HBD 3, PSA 89.15, QED 0.65
Compound (SMILES): Cc1c2c(n3c1CC[C@H](C)N[C@H](C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: ZJLULZSQJMGWCS-LSDHHAIUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 422.57, ALogP 3.76, HBA 5, HBD 3, PSA 89.15, QED 0.65
Compound (SMILES): Cc1c2c(n3c1CCCN(C)C[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: RXGGUZTXPMNFOO-HNNXBMFYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.57, ALogP 3.72, HBA 5, HBD 2, PSA 80.36, QED 0.73
Compound (SMILES): CC(=O)N1CCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)N[C@@H](C)CC1)CC(C)(C)CC3=O
InChIKey: YXHUROJXKCNRKZ-HNNXBMFYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.58, ALogP 3.63, HBA 5, HBD 2, PSA 97.43, QED 0.69
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2cn1
InChIKey: CHURZEVSSHLAGS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.4, ALogP 3.98, HBA 3, HBD 3, PSA 83.12, QED 0.59
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(OC(F)(F)F)c3)cc2cn1
InChIKey: SLGRLQYLQWTVCK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.4, ALogP 3.86, HBA 4, HBD 3, PSA 92.35, QED 0.55
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)cc2cn1
InChIKey: UPGDTCZNVAQHMJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.47, ALogP 3.25, HBA 5, HBD 3, PSA 117.26, QED 0.5
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2cn1
InChIKey: KCYVTKRXJSVUTQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 416.4, ALogP 3.98, HBA 3, HBD 3, PSA 83.12, QED 0.59
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2cn1
InChIKey: AIHAKUBEGUDRMK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.43, ALogP 4.29, HBA 3, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2cn1
InChIKey: KLJQKNGSXFSKIX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.85, ALogP 4.63, HBA 3, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2cn1
InChIKey: VOUWWDODJIGHCX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.39, ALogP 4.12, HBA 3, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2cn1
InChIKey: ODSWXBKDBAYQOY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.39, ALogP 4.12, HBA 3, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2cn1
InChIKey: ANMROLJXNZCODC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.43, ALogP 3.99, HBA 4, HBD 3, PSA 92.35, QED 0.53
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OCCN(C)C)cc2cn1
InChIKey: OYKXDGLDBXYVRP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 503.53, ALogP 3.92, HBA 5, HBD 3, PSA 95.59, QED 0.41
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(Cl)c(C)cc3OC)cc2cn1
InChIKey: RUCAYMANUFVFBR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.9, ALogP 3.93, HBA 4, HBD 3, PSA 92.35, QED 0.56
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C)c(Cl)cc3OC)cc2cn1
InChIKey: SDKUWIOISORZSZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.9, ALogP 3.93, HBA 4, HBD 3, PSA 92.35, QED 0.56
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OC)cc2cn1
InChIKey: DMRSVEGZBSPXQN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.87, ALogP 4.64, HBA 4, HBD 3, PSA 92.35, QED 0.48
Compound (SMILES): CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OCCN(C)C)cc2cn1
InChIKey: WKKLKPNLLPOLJN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 537.97, ALogP 4.57, HBA 5, HBD 3, PSA 95.59, QED 0.37
Compound (SMILES): CNC(=O)c1nc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2[nH]1
InChIKey: BFCLSCZXIZAQPT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.41, ALogP 3.31, HBA 4, HBD 4, PSA 108.14, QED 0.48
Compound (SMILES): COC(=O)Nc1nc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2[nH]1
InChIKey: NTFTYPBYAFQAPR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.41, ALogP 4.13, HBA 5, HBD 4, PSA 117.37, QED 0.45
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1
InChIKey: JZJLHAWLPFNXMY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.41, ALogP 3.91, HBA 4, HBD 4, PSA 108.14, QED 0.47
Compound (SMILES): CNC(=O)c1nc2ccc(CCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2[nH]1
InChIKey: JAAIWMSKBMJAKB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 439.83, ALogP 3.96, HBA 3, HBD 4, PSA 98.91, QED 0.48
Compound (SMILES): COC(=O)Nc1nc2ccc(CCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2[nH]1
InChIKey: NWHCBJSFIXGQTE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 455.82, ALogP 4.78, HBA 4, HBD 4, PSA 108.14, QED 0.44
Compound (SMILES): CC(=O)Nc1nc2ccc(CCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2[nH]1
InChIKey: VFIWMJNJFABHOD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.83, ALogP 4.56, HBA 3, HBD 4, PSA 98.91, QED 0.47
Compound (SMILES): CC(=O)Nc1nc2ccc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1
InChIKey: KCDVXFDIZSOZEG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 405.38, ALogP 3.9, HBA 3, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): CC(=O)Nc1nc2ccc(CCNC(=O)Nc3ccc(Cl)c(Cl)c3)cc2[nH]1
InChIKey: TVPKYNGLBFIPEN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 406.27, ALogP 4.19, HBA 3, HBD 4, PSA 98.91, QED 0.51
Compound (SMILES): CC(=O)Nc1nc2ccc(CCNC(=O)Nc3ccc(C)c(Cl)c3)cc2[nH]1
InChIKey: NPIVDTMSTOJTOH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.86, ALogP 3.85, HBA 3, HBD 4, PSA 98.91, QED 0.54
Compound (SMILES): COc1cc(C)c(Cl)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1
InChIKey: WCJPFQNQMCJLJC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.88, ALogP 3.86, HBA 4, HBD 4, PSA 108.14, QED 0.49
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1
InChIKey: KRRNMNNNGYTFTD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 415.88, ALogP 3.86, HBA 4, HBD 4, PSA 108.14, QED 0.49
Compound (SMILES): CNCCOc1ccc(C)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1
InChIKey: HZZZVZAWGLGDSO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 424.51, ALogP 2.79, HBA 5, HBD 5, PSA 120.17, QED 0.34
Compound (SMILES): CNCCOc1cc(Cl)c(C)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1
InChIKey: YTELHSLAVCBEFZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 458.95, ALogP 3.45, HBA 5, HBD 5, PSA 120.17, QED 0.31
Compound (SMILES): CNCCOc1ccc(C(F)(F)F)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1
InChIKey: WVNJAJZDJSJLER-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 478.48, ALogP 3.5, HBA 5, HBD 5, PSA 120.17, QED 0.3
Compound (SMILES): CNCCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1
InChIKey: DJJGOSSNKWFDBX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 512.92, ALogP 4.16, HBA 5, HBD 5, PSA 120.17, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2ccc(CCNC(=O)Nc3cc(C)c(Cl)cc3OCCN)cc2[nH]1
InChIKey: BVYOCUGVYPZGJW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 444.92, ALogP 3.18, HBA 5, HBD 5, PSA 134.16, QED 0.36
Compound (SMILES): CC(O)C1(CNC(=O)c2cc3cc(C#N)ccc3n2Cc2cccc(OC(F)(F)F)c2)CCCC1
InChIKey: WWKJQFRXXDDEDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 485.51, ALogP 5.13, HBA 5, HBD 2, PSA 87.28, QED 0.49
Compound (SMILES): CC(C)(CO)CNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIKey: YSVLXDHZTYHVCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 445.44, ALogP 4.21, HBA 5, HBD 2, PSA 87.28, QED 0.57
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIKey: SQVLCUQMGNNYIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 475.47, ALogP 4.22, HBA 6, HBD 2, PSA 96.51, QED 0.51
Compound (SMILES): CCOc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIKey: CHMAJIUUNYDRFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 489.49, ALogP 4.61, HBA 6, HBD 2, PSA 96.51, QED 0.46
Compound (SMILES): CC(C)(CO)CNC(=O)c1cc2cc(C#N)ccc2n1Cc1cc(Cl)cc(Cl)c1
InChIKey: VMQPWINCJCWTLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 430.34, ALogP 4.62, HBA 4, HBD 2, PSA 78.05, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIKey: FYANSGCEECJVMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.92, ALogP 3.97, HBA 5, HBD 2, PSA 87.28, QED 0.6
Compound (SMILES): COc1ccc(Br)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIKey: UTHASPYTZKMVCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 470.37, ALogP 4.08, HBA 5, HBD 2, PSA 87.28, QED 0.55
Compound (SMILES): COc1ccc(C)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIKey: RHSIAFAYCQNOJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 405.5, ALogP 3.63, HBA 5, HBD 2, PSA 87.28, QED 0.63
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIKey: YNLWWYZTNZMXTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 443.47, ALogP 4.64, HBA 4, HBD 2, PSA 78.05, QED 0.58
Compound (SMILES): Cc1ccc(Cl)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIKey: GDGMHYASAZSGQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 409.92, ALogP 4.27, HBA 4, HBD 2, PSA 78.05, QED 0.64
Compound (SMILES): Cc1ccc(C)c(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(C#N)ccc32)c1
InChIKey: OTPJCLRWQYHHMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 389.5, ALogP 3.93, HBA 4, HBD 2, PSA 78.05, QED 0.67
Compound (SMILES): CCCOc1cccc(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(C#N)ccc32)c1
InChIKey: DJNRKTUBAIUYNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 419.53, ALogP 4.1, HBA 5, HBD 2, PSA 87.28, QED 0.55
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC2(CO)CC2)cc2cc(C#N)ccc21
InChIKey: KGMCFKSMLCCWTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 473.45, ALogP 3.97, HBA 6, HBD 2, PSA 96.51, QED 0.52
Compound (SMILES): COc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCC2(CO)CC2)cc2cc(C#N)ccc21
InChIKey: OOSACTQESLHRKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 457.45, ALogP 4.09, HBA 5, HBD 2, PSA 87.28, QED 0.56
Compound (SMILES): COc1ccc(C(C)(C)C)cc1Cn1c(C(=O)NCC2(CO)CC2)cc2cc(C#N)ccc21
InChIKey: DYNCAYKKYHHXGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 445.56, ALogP 4.37, HBA 5, HBD 2, PSA 87.28, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1Cn1c(C(=O)NCC2(CO)CCC2)cc2cc(C#N)ccc21
InChIKey: BGXMTPNPBVICTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 437.93, ALogP 4.12, HBA 5, HBD 2, PSA 87.28, QED 0.58
Compound (SMILES): Cc1ccc(F)cc1Cn1c(C(=O)NCC2(CO)CCC2)cc2cc(C#N)ccc21
InChIKey: NHRFAFNJUQPKNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 405.47, ALogP 3.9, HBA 4, HBD 2, PSA 78.05, QED 0.65
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)O)cc2cc(C#N)ccc21
InChIKey: WYADDRJAVCBMLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 461.44, ALogP 3.97, HBA 6, HBD 2, PSA 96.51, QED 0.56
Compound (SMILES): COc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)O)cc2cc(C#N)ccc21
InChIKey: UWGKLEPSVNXTGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 445.44, ALogP 4.09, HBA 5, HBD 2, PSA 87.28, QED 0.6
Compound (SMILES): CC(C)(O)CCNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIKey: ICVQKTUVHNJULJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 445.44, ALogP 4.35, HBA 5, HBD 2, PSA 87.28, QED 0.57
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCCC(C)(C)O)cc2cc(C#N)ccc21
InChIKey: XFHQUBLMPHMGJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 443.47, ALogP 4.78, HBA 4, HBD 2, PSA 78.05, QED 0.58
Compound (SMILES): CC(O)CCNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIKey: NJHFERUHLBEMGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 431.41, ALogP 3.96, HBA 5, HBD 2, PSA 87.28, QED 0.59
Compound (SMILES): N#Cc1ccc2c(c1)cc(C(=O)NCCC(O)C(F)(F)F)n2Cc1cccc(OC(F)(F)F)c1
InChIKey: MRXHARQQENIWRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 485.38, ALogP 4.5, HBA 5, HBD 2, PSA 87.28, QED 0.48
Compound (SMILES): N#Cc1ccc2c(c1)cc(C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)n2Cc1cccc(OC(F)(F)F)c1
InChIKey: PKSCSZVPUVSFNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 553.38, ALogP 5.44, HBA 5, HBD 2, PSA 87.28, QED 0.38
Compound (SMILES): COc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCCC2(O)CCC2)cc2cc(C#N)ccc21
InChIKey: JZHOGDSTTRGANB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 471.48, ALogP 4.62, HBA 5, HBD 2, PSA 87.28, QED 0.53
Compound (SMILES): N#Cc1ccc2c(c1)cc(C(=O)NCCC1(O)CCC1)n2Cc1cccc(OC(F)(F)F)c1
InChIKey: SBKUEQYCQJRTLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 457.45, ALogP 4.49, HBA 5, HBD 2, PSA 87.28, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1Cn1c(C(=O)NCCCO)cc2cc(C#N)ccc21
InChIKey: RUDOQDYUTXVYLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 442.31, ALogP 3.44, HBA 5, HBD 2, PSA 87.28, QED 0.55
Compound (SMILES): Cn1c(-c2ccc(C(=O)O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UQMHXMBURPDAGQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.84, ALogP 4.3, HBA 4, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): Cn1c(-c2ccc(C(N)=O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: MXXLRXZZQGJLCI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.85, ALogP 3.7, HBA 4, HBD 1, PSA 73.8, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1
InChIKey: ODDNAPFVJHVOLT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.91, ALogP 4.36, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Cn1c(-c2ccc(C(=O)NC(C)(C)C)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: KBPXVIBNWBHKIX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 422.96, ALogP 5.13, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): Cn1c(-c2ccc(C(=O)NC3CC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: ZXLFWPREOVAREF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.92, ALogP 4.5, HBA 4, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): Cn1c(-c2ccc(C(=O)NC3CCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: INFTUHKDVWAXHL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.94, ALogP 4.89, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(C(=O)N3CCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: OYMOQCSFDUOSAA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.92, ALogP 4.45, HBA 4, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(C(=O)N3CCCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HNNUFGHXZACPCD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.94, ALogP 4.84, HBA 4, HBD 0, PSA 51.02, QED 0.61
Compound (SMILES): Cn1c(-c2ccc(C(=O)N3CCOCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: TVALZOHSDGHVGI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 436.94, ALogP 4.08, HBA 5, HBD 0, PSA 60.25, QED 0.62
Compound (SMILES): Cn1c(-c2ccc(C(=O)O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: CXEOROMWHNWONF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.28, ALogP 4.96, HBA 4, HBD 1, PSA 68.01, QED 0.67
Compound (SMILES): Cn1c(-c2ccc(C(N)=O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: XRKNMGUUBWDXPL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 401.3, ALogP 4.36, HBA 4, HBD 1, PSA 73.8, QED 0.71
Compound (SMILES): Cn1c(-c2ccc(N)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WCWFBOFEKMTOAY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 338.84, ALogP 4.19, HBA 4, HBD 1, PSA 56.73, QED 0.73