lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)C1=NN(c2cc(C)ccc2F)C[C@@]1(CCCN(C)C)c1ccccc1
InChIKey: FTEPMVFWUZEGMB-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein by ATPase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 381.5, ALogP 4.18, HBA 4, HBD 0, PSA 35.91, QED 0.72
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CN)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: VEKHFXMIYYNWRJ-PKTZIBPZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.07, ALogP 3.57, HBA 4, HBD 1, PSA 52.81, QED 0.75
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNC(=O)Cc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: ZPGWSMSWUGDMDJ-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 565.2, ALogP 4.97, HBA 4, HBD 1, PSA 55.89, QED 0.49
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNS(=O)(=O)Cc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: IEPFNWPPQXNZIK-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 601.26, ALogP 4.73, HBA 5, HBD 1, PSA 72.96, QED 0.45
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNS(=O)(=O)c4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: QZCFRIBBLHYRBQ-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 587.23, ALogP 4.59, HBA 5, HBD 1, PSA 72.96, QED 0.49
Compound (SMILES): COCC(C)NCC1(N2CCN(C(=O)[C@H]3CN(C(C)C)C[C@@H]3c3ccc(Cl)cc3)CC2)CCCCC1
InChIKey: LLYPXTFGGKKFPO-VNCAGCHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 519.17, ALogP 4.24, HBA 5, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(C)(=O)=O)c1
InChIKey: NWXMMDTWUBTQIQ-GZAPNMDCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by ECL based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.7, ALogP 3.4, HBA 6, HBD 3, PSA 117.42, QED 0.39
Compound (SMILES): CC1CC1CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CCC(F)(F)F)cc(N(C)S(C)(=O)=O)n1
InChIKey: XVKYVWUBZDDZMH-APHPEJJXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by ECL based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 541.64, ALogP 3.56, HBA 6, HBD 3, PSA 117.42, QED 0.38
Compound (SMILES): CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(C)(=O)=O)c1
InChIKey: MSSOOXCWRUWADA-APHPEJJXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by ECL based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.73, ALogP 3.47, HBA 7, HBD 3, PSA 117.42, QED 0.38
Compound (SMILES): CC1CC1CNc1cc(C(=O)N[C@@H](Cc2ccsc2)[C@H](C)N)cc(N(C)S(C)(=O)=O)n1
InChIKey: LPCZEZNQBUGMMX-ONKUYLGYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by ECL based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 465.65, ALogP 2.3, HBA 7, HBD 3, PSA 117.42, QED 0.5
Compound (SMILES): O=C1C=C2CCN(C(=O)c3ccccc3)CC2(Cc2ccccc2)CC1
InChIKey: GTNLBGMCZKIRIZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 4.05, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CCCCC(=O)N1CCC2=CC(=O)CCC2(Cc2ccccc2)C1
InChIKey: XZPZEFSGKFWBMM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 3.93, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): O=C1C=C2CCN(C(=O)Nc3ccccc3)CC2(Cc2ccccc2)CC1
InChIKey: LKHDKJXFRSAATH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 4.44, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C1C=C2CCN(S(=O)(=O)c3ccccc3)CC2(Cc2ccccc2)CC1
InChIKey: MLKHMNLURPWDME-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 381.5, ALogP 3.6, HBA 3, HBD 0, PSA 54.45, QED 0.81
Compound (SMILES): CCCCS(=O)(=O)N1CCC2=CC(=O)CCC2(Cc2ccccc2)C1
InChIKey: VSSAIEVFHHBITB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.51, ALogP 3.34, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): O=C1C=C2CCN(S(=O)(=O)Nc3ccccc3)CC2(Cc2ccccc2)CC1
InChIKey: YKNVTGOETLBLFO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.51, ALogP 3.57, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): COc1ccc(N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1
InChIKey: LSIOYUBUBURKIC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.46, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): O=C1C=C2CCN(Cc3ccccc3)CC2(Cc2ccccc2)CC1
InChIKey: WJNYVLIWINIFFI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 331.46, ALogP 4.41, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COc1ccc(CN2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1
InChIKey: OSASADBBIYKJJC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 361.49, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C1C=C2CCN(Cc3ccncc3)CC2(Cc2ccccc2)CC1
InChIKey: DRYZKLPUYCZNQQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 3.81, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCC2=CC(=O)CCC2(Cc2ccccc2)C1
InChIKey: TWVFKAUSUVXHPA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 406.51, ALogP 3.47, HBA 4, HBD 0, PSA 78.24, QED 0.78
Compound (SMILES): O=C1C=C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2(Cc2ccccc2)CC1
InChIKey: TYWKLNWWKKALNZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.49, ALogP 4.62, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCC4CCCCC4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: XBMYHJWJLCMMKN-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 543.24, ALogP 5.78, HBA 4, HBD 1, PSA 38.82, QED 0.45
Compound (SMILES): O=C1C=C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2(Cc2ccccc2)CC1
InChIKey: SRVYFNQBCFOYJP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.49, ALogP 3.51, HBA 5, HBD 0, PSA 97.59, QED 0.54
Compound (SMILES): O=C1C=C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2(Cc2ccccc2)CC1
InChIKey: IZCCDNZJRXULSI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.49, ALogP 3.51, HBA 5, HBD 0, PSA 97.59, QED 0.54
Compound (SMILES): O=C1C=C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2(Cc2ccccc2)CC1
InChIKey: NHMVPTLRLAEUQA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.49, ALogP 3.74, HBA 3, HBD 0, PSA 54.45, QED 0.79
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)c1
InChIKey: RJPQWNKVHMXJNI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 411.52, ALogP 3.61, HBA 4, HBD 0, PSA 63.68, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1
InChIKey: BYNLAHCUPZMLFH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 411.52, ALogP 3.61, HBA 4, HBD 0, PSA 63.68, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1OC
InChIKey: SHBJUIKBHFNIBC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 441.55, ALogP 3.62, HBA 5, HBD 0, PSA 72.91, QED 0.68
Compound (SMILES): COc1cccc(OC)c1S(=O)(=O)N1CCC2=CC(=O)CCC2(Cc2ccccc2)C1
InChIKey: ZTWWDFAWJQKCQO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.55, ALogP 3.62, HBA 5, HBD 0, PSA 72.91, QED 0.68
Compound (SMILES): O=C1C=C2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2(Cc2ccccc2)CC1
InChIKey: PIIFFMFVGAJRHY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 473.59, ALogP 5.39, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): O=C1C=C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2(Cc2ccccc2)CC1
InChIKey: CSLVVZZRVKSOHB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.94, ALogP 4.25, HBA 3, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): O=C1C=C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2(Cc2ccccc2)CC1
InChIKey: IRTFWTQVAPSKKP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 415.94, ALogP 4.25, HBA 3, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1
InChIKey: PBCHVOHGQQCJAZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 395.52, ALogP 3.91, HBA 3, HBD 0, PSA 54.45, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1
InChIKey: YGAPRLXEVVTMID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.61, ALogP 4.9, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)cc1
InChIKey: YGAPRLXEVVTMID-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.61, ALogP 4.9, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccccc3)C2)cc1
InChIKey: YGAPRLXEVVTMID-AREMUKBSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.61, ALogP 4.9, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): O=C1C=C2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2(Cc2ccccc2)CC1
InChIKey: ULSWLLCHBONCEP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 457.6, ALogP 5.27, HBA 3, HBD 0, PSA 54.45, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1ccccc1S(=O)(=O)N1CCC2=CC(=O)CCC2(Cc2ccccc2)C1
InChIKey: LIIRXTBMTNDNQU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 474.6, ALogP 2.97, HBA 5, HBD 1, PSA 100.62, QED 0.69
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: OVARUEQUPRIBML-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.19, ALogP 5.4, HBA 4, HBD 1, PSA 38.82, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)c1
InChIKey: ROQPXSVJMSAZEW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 474.6, ALogP 2.97, HBA 5, HBD 1, PSA 100.62, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1
InChIKey: MFACBWNERQHKIK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 474.6, ALogP 2.97, HBA 5, HBD 1, PSA 100.62, QED 0.69
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccco4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: HGKMYGLOLULUCK-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 527.15, ALogP 4.99, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1
InChIKey: JEUXHGKFWSGCCF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 459.59, ALogP 3, HBA 5, HBD 0, PSA 88.59, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1
InChIKey: UPKLLTWXWRQKFC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1
InChIKey: URXSMZLLKHLZJE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 424.57, ALogP 3.67, HBA 4, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C1C=C2CCN(S(=O)(=O)c3ccc(N4CCOCC4)cc3)CC2(Cc2ccccc2)CC1
InChIKey: UGECTSNZODZOTK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 466.6, ALogP 3.44, HBA 5, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): C[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(F)(F)F
InChIKey: QVNNULSQYVPEID-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)NCCO3
InChIKey: VFAVBEXPZFFKLF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 2.35, HBA 3, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): C[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1
InChIKey: FZIHGACJGDQQJR-ZCFIWIBFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.24, ALogP 2.74, HBA 3, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccoc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: LGPQYEJGWLGLAJ-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 527.15, ALogP 4.99, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4cccs4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: OMXPTWYLAUIZEY-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 543.22, ALogP 5.46, HBA 5, HBD 1, PSA 38.82, QED 0.48
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccsc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: FHOMZFVESVZMEP-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 543.22, ALogP 5.46, HBA 5, HBD 1, PSA 38.82, QED 0.48
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4nccs4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: WZYCVLMRRGSXKF-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 544.21, ALogP 4.86, HBA 6, HBD 1, PSA 51.71, QED 0.52
Compound (SMILES): CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1
InChIKey: DQNVRBUAEVSOJP-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.26, ALogP 3.13, HBA 3, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N[C@H](c1ccccc1)CO3
InChIKey: MIWUYMZUVKTOQH-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.31, ALogP 4.09, HBA 3, HBD 2, PSA 54.12, QED 0.7
Compound (SMILES): CCC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1
InChIKey: KUHWWIZEDYSYQX-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.29, ALogP 3.52, HBA 3, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): C[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1C
InChIKey: XYBKTQVLMCZBNZ-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.26, ALogP 2.76, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): CCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1C
InChIKey: DVQYYMGJFMECJM-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 312.29, ALogP 3.15, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CCCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1C
InChIKey: QGSKXHAXSZQDTO-SECBINFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 326.32, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): COc1cccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)c1
InChIKey: NRNSYHAUGKDTFN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.63, ALogP 4.91, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): C=CCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1C
InChIKey: LXPRWOBDAHEGBR-SECBINFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 324.3, ALogP 3.32, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): COc1ccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
InChIKey: SORRVACNJJPKKG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.63, ALogP 4.91, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4c[nH]cn4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: JDKQYFYELFSWDK-SXOMAYOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 527.16, ALogP 4.12, HBA 5, HBD 2, PSA 67.5, QED 0.54
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC(F)(F)F)CCO3
InChIKey: OLZPPPLUKQGVKJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 352.23, ALogP 3.31, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1C
InChIKey: XJEOSLSULBWQHQ-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.29, ALogP 3.15, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): COc1ccc(C[C@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
InChIKey: SORRVACNJJPKKG-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.63, ALogP 4.91, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ncc[nH]4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: IPQDSHGUTBGRCL-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 527.16, ALogP 4.12, HBA 5, HBD 2, PSA 67.5, QED 0.54
Compound (SMILES): CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC
InChIKey: FMHFBBNHFCCUEW-SECBINFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 326.32, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(F)cc3)C2)cc1
InChIKey: DKEARPPUMVSQLZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.6, ALogP 5.04, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(F)(F)F
InChIKey: FGMYUHULLBIYFO-MRVPVSSYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor by transactivation assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4nccn4C)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: GDPGGMHYTFBSNL-SXOMAYOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 541.18, ALogP 4.13, HBA 6, HBD 1, PSA 56.64, QED 0.55
Compound (SMILES): C=CCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1CC
InChIKey: FZMFIBCGJXCOGX-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 338.33, ALogP 3.71, HBA 3, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(Br)cc3)C2)cc1
InChIKey: VIPAADHRVFBIGS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.5, ALogP 5.66, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): CCCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1CC
InChIKey: HBQWNCDTSSINCD-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.35, ALogP 3.93, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(C)C
InChIKey: MXLDOEZNFXTHCZ-LLVKDONJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.37, ALogP 4.18, HBA 3, HBD 1, PSA 45.33, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIKey: MEZKIIXLYYRZES-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 482.6, ALogP 4.81, HBA 5, HBD 0, PSA 97.59, QED 0.45
Compound (SMILES): CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(C)(C)O
InChIKey: WDOJWYWEVVIODK-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.37, ALogP 3.3, HBA 4, HBD 2, PSA 65.56, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: DKLKCPBMPXJGIT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 462.62, ALogP 4.77, HBA 4, HBD 0, PSA 78.24, QED 0.66
Compound (SMILES): Cc1c(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccccc4)CC3)CCCCC2)cnn1C
InChIKey: YZAGVYBBAOOSKH-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.77, ALogP 3.79, HBA 6, HBD 1, PSA 56.64, QED 0.57
Compound (SMILES): CC(C)[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1C
InChIKey: CYFYZYLEDYJELA-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 326.32, ALogP 3.4, HBA 3, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(N)cc3)C2)cc1
InChIKey: VYPZJTQBLOZFDO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 452.62, ALogP 4.48, HBA 4, HBD 1, PSA 80.47, QED 0.69
Compound (SMILES): CCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1C(C)C
InChIKey: JPQNCUIAEZTWJF-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 340.35, ALogP 3.79, HBA 3, HBD 1, PSA 45.33, QED 0.9
Compound (SMILES): CC(C)[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(F)(F)F
InChIKey: RGAMLIKBCOWAJD-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.32, ALogP 4.33, HBA 3, HBD 1, PSA 45.33, QED 0.77
Compound (SMILES): C=CCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1C(C)C
InChIKey: NYHOAVINUGKMQK-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 352.36, ALogP 3.96, HBA 3, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC(F)(F)F)[C@H](Cc1ccccc1)CO3
InChIKey: OZCWLRIIYUZOSU-CYBMUJFWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 442.36, ALogP 4.92, HBA 3, HBD 1, PSA 45.33, QED 0.59
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4cncnc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: UVVSRJZXMBBDIT-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 539.17, ALogP 4.19, HBA 6, HBD 1, PSA 64.6, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(F)(F)F
InChIKey: AVUDHCAEOCNSSR-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 408.34, ALogP 4.72, HBA 3, HBD 1, PSA 45.33, QED 0.75
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC(F)(F)F)[C@H](c1ccccc1)CO3
InChIKey: SEMQOOQLCBQNIV-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.33, ALogP 5.05, HBA 3, HBD 1, PSA 45.33, QED 0.58
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC1CC1)[C@H](c1ccccc1)CO3
InChIKey: JMXLIPHCMSXPFF-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.4, ALogP 4.9, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC1CC1)[C@@H](c1ccccc1)CO3
InChIKey: JMXLIPHCMSXPFF-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.4, ALogP 4.9, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccn4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: JFDFGNJSMNQBIE-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 538.18, ALogP 4.8, HBA 5, HBD 1, PSA 51.71, QED 0.52
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4cccnc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: JXZXACOJLYOEII-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 538.18, ALogP 4.8, HBA 5, HBD 1, PSA 51.71, QED 0.52
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC1CC1)C(c1ccccc1)CO3
InChIKey: JMXLIPHCMSXPFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 400.4, ALogP 4.9, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): CN(C)c1ccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
InChIKey: NOVQUKIJRZVSGN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 480.67, ALogP 4.96, HBA 4, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(NS(C)(=O)=O)cc3)C2)cc1
InChIKey: AWPOTUYYRPWLEJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.71, ALogP 4.27, HBA 5, HBD 1, PSA 100.62, QED 0.6
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccncc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: SJONUAZTIADEJJ-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 538.18, ALogP 4.8, HBA 5, HBD 1, PSA 51.71, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
InChIKey: SLHBMTBEWGNQIF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 494.66, ALogP 4.86, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
InChIKey: MAZLDPUTNFAAEU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 559.75, ALogP 4.12, HBA 5, HBD 1, PSA 103.86, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(-c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2-c2ccccc2)cc1
InChIKey: VCVGVKFIQIWAMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 517.48, ALogP 6.5, HBA 4, HBD 1, PSA 48.05, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(-c4ccncc4)cc3)C2)cc1
InChIKey: YQAQSQXDPXHNEZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.69, ALogP 5.96, HBA 4, HBD 0, PSA 67.34, QED 0.42
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4cc5ccccc5n4C)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: YIHYBZGNGPYTJH-ZWXJPIIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 590.26, ALogP 5.89, HBA 5, HBD 1, PSA 43.75, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(N4CCCCC4)cc3)C2)cc1
InChIKey: PVEBDTZFXOULAP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.74, ALogP 5.89, HBA 4, HBD 0, PSA 57.69, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(-c2cnc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]2)cc1
InChIKey: BIJIVSPFADJGFP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 441.38, ALogP 4.84, HBA 4, HBD 1, PSA 48.05, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(N4CCOCC4)cc3)C2)cc1
InChIKey: PWPVQURQQCHAFH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 522.71, ALogP 4.73, HBA 5, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): Cc1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: IUPFDVMGTMCZRO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.41, ALogP 5.14, HBA 4, HBD 1, PSA 48.05, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(-c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2Cl)cc1
InChIKey: BTYALXYBVLKQFV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.82, ALogP 5.49, HBA 4, HBD 1, PSA 48.05, QED 0.51
Compound (SMILES): COC(=O)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: NBKDYHQVHPQTED-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 499.42, ALogP 4.62, HBA 6, HBD 1, PSA 74.35, QED 0.42
Compound (SMILES): CC(C)N1CCN(C(=O)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JSDJLJREZXCISB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 595.59, ALogP 5, HBA 6, HBD 1, PSA 71.6, QED 0.42
Compound (SMILES): CC(C)CN1CCCCC1CNC(=O)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: VXQJDXAWIYEKSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 637.67, ALogP 6.08, HBA 6, HBD 2, PSA 80.39, QED 0.29
Compound (SMILES): O=C(NCC1CCCCN1)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: PMASSUQNNSJZIK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 581.56, ALogP 4.71, HBA 6, HBD 3, PSA 89.18, QED 0.37
Compound (SMILES): CCN1CCCC1CNC(=O)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: ARPWLKSAHLVWRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 595.59, ALogP 5.05, HBA 6, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(-c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2-c2ccccc2)c1
InChIKey: NOHGGUSYSFRMJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 517.48, ALogP 6.5, HBA 4, HBD 1, PSA 48.05, QED 0.31
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCCc4ccccn4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: DYWHPNRMYVPDBS-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 552.21, ALogP 4.84, HBA 5, HBD 1, PSA 51.71, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: MWSILSZDKOSYTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of capsaicin-induced calcium influx
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 585.47, ALogP 7.52, HBA 4, HBD 1, PSA 48.05, QED 0.25