lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2cscc23)cc1
InChIKey: PLSSOIAPXIDXEA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 299.44, ALogP 3.81, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2c3csc2-c2ccccc2)cc1
InChIKey: NGZYHPUCVJSGAU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 375.54, ALogP 5.48, HBA 3, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): COC1Cc2cscc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: MTQXYAORFFNTQM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 329.47, ALogP 3.78, HBA 4, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): COC1Cc2c(csc2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: HRZFOYOZKSYQPA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 405.56, ALogP 5.45, HBA 4, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): COC1Cc2sc(-c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: MFJLFJMRWUCQNE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 405.56, ALogP 5.45, HBA 4, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): COc1ccc(-c2cc3c(s2)CC(OC)OC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: VLCLAHWOFFEFJM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.59, ALogP 5.46, HBA 5, HBD 0, PSA 30.93, QED 0.53
Compound (SMILES): COC1Cc2sc(-c3ccc(C#N)cc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: WWTAXZBCGVHUPJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.57, ALogP 5.32, HBA 5, HBD 0, PSA 45.49, QED 0.56
Compound (SMILES): COC1Cc2sc(-c3ccc(-c4ccccc4)cc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: IPYVSQAQNDUCNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481.66, ALogP 7.12, HBA 4, HBD 0, PSA 21.7, QED 0.3
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2cc(-c4ccccc4)sc23)cc1
InChIKey: NDEIESUVLIHYRO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 375.54, ALogP 5.48, HBA 3, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): COC1Cc2cc(-c3ccccc3)sc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GDQRGUCJOHMETE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.56, ALogP 5.45, HBA 4, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): COc1ccc(-c2cc3c(s2)C2(CCN(Cc4ccccc4)CC2)OC(OC)C3)cc1
InChIKey: GMHWPQAZYKINBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 435.59, ALogP 5.46, HBA 5, HBD 0, PSA 30.93, QED 0.53
Compound (SMILES): COC1Cc2cc(-c3ccc(C)cc3)sc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: ISUYVJXIOQDHFV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.59, ALogP 5.76, HBA 4, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): COC1Cc2cc(-c3ccc([N+](=O)[O-])cc3)sc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: XHDOQVPXSMNFMM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.56, ALogP 5.36, HBA 6, HBD 0, PSA 64.84, QED 0.39
Compound (SMILES): COC1Cc2cc(-c3ccc(C(C)=O)cc3)sc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: SUUYLWKDFAAXFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 447.6, ALogP 5.65, HBA 5, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): COC1Cc2cc(-c3ccc(C#N)cc3)sc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: NCENPAJIYWETJA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.57, ALogP 5.32, HBA 5, HBD 0, PSA 45.49, QED 0.56
Compound (SMILES): COC1Cc2cc(-c3ccc(C(F)(F)F)cc3)sc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GXRWNYXPXZEEHB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 473.56, ALogP 6.47, HBA 4, HBD 0, PSA 21.7, QED 0.43
Compound (SMILES): COC1Cc2cc(-c3cccc4ccccc34)sc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: UHUDXDQGSNCLSP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.62, ALogP 6.6, HBA 4, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): COC1Cc2cc(-c3ccc(-c4ccccc4)cc3)sc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: ZIHXHIVNONOBFG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.66, ALogP 7.12, HBA 4, HBD 0, PSA 21.7, QED 0.3
Compound (SMILES): COC1Cc2cc(-c3cccnc3)sc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: CLCKUERXHBVZOY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 406.55, ALogP 4.85, HBA 5, HBD 0, PSA 34.59, QED 0.62
Compound (SMILES): COc1cccc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Cl)cc3)c12
InChIKey: IWQHEVHMLSWZRR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-glycoprotein after 40 mins by Pgp-Glo assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): COc1ccc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: BHDFWIHNHCVURQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-glycoprotein after 40 mins by Pgp-Glo assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): CCc1cccc2c(CC(=O)O)cn(C(=O)c3ccc(Cl)cc3)c12
InChIKey: HUUDENONFAELRY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-glycoprotein after 40 mins by Pgp-Glo assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 341.79, ALogP 4.17, HBA 3, HBD 1, PSA 59.3, QED 0.77
Compound (SMILES): Cc1cccc2c(CC(=O)O)cn(C(=O)c3ccc(Cl)cc3)c12
InChIKey: ZZYDJJSXJIUDJV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-glycoprotein after 40 mins by Pgp-Glo assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.77, ALogP 3.92, HBA 3, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: LVMIODWPQAUUEW-VOFKERKXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activation of human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 928.19, ALogP 4.32, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: ZGQLUMIYWSQHNV-VOFKERKXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activation of human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 956.2, ALogP 3.88, HBA 9, HBD 9, PSA 273.49, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: RQNWPOVNGKUOAI-GNIYVIBXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activation of human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 928.19, ALogP 4.24, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: ZFYMCRVLLKOPKA-XDOKRNFKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activation of human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 908.18, ALogP 3.87, HBA 9, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: SWZYIRPDDPOASE-BKJZJYPPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activation of human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 913.18, ALogP 4.48, HBA 8, HBD 8, PSA 240.63, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: LBQJADYDUIMCOY-FEHIJEOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 919.21, ALogP 4.54, HBA 9, HBD 8, PSA 240.63, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: FTFPIHQJPLQKAJ-PRFXMNKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 925.24, ALogP 4.6, HBA 10, HBD 8, PSA 240.63, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: HZVMUFYJXRWZTR-CBDSZOPFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 168.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 956.2, ALogP 3.88, HBA 9, HBD 9, PSA 273.49, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: MOWXKXPLSYMKPF-CBDSZOPFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 183.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 928.19, ALogP 4.32, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: HNTAESRRNIPPKP-CTVKABANSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 240.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 852.09, ALogP 2.65, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(C(C)(C)C)cc1)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: MXCCUZSOTVUGHB-YOSOBYEJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 624.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 908.2, ALogP 3.95, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: AHWBBFQVXUUXQV-KBWIMFBDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activation of human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 905.16, ALogP 3.15, HBA 9, HBD 9, PSA 261.35, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: CCKRETFAVAVWMR-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 908.2, ALogP 4.53, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(C#N)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O
InChIKey: CKHVREJQHBANOJ-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.55, ALogP 2.91, HBA 7, HBD 2, PSA 112.25, QED 0.55
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4CNC[C@@H](CO)O4)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: XTICBJOICYVFPG-ZYULIPTCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 593.63, ALogP 1.81, HBA 11, HBD 4, PSA 145.17, QED 0.28
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4CN(C)C[C@@H](CO)O4)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: CQOOLIUECQEFKP-CVGIZIDSSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 607.66, ALogP 2.15, HBA 11, HBD 3, PSA 136.38, QED 0.33
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cccc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: OEFBLIYTUODOPK-PXIJUOARSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.5, ALogP 3.13, HBA 7, HBD 2, PSA 94.45, QED 0.56
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: CZUPKYVTIMIXKO-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.53, ALogP 3.44, HBA 7, HBD 2, PSA 94.45, QED 0.55
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(N)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: LDWPQOSSUCBSKV-PXIJUOARSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.51, ALogP 2.71, HBA 8, HBD 3, PSA 120.47, QED 0.38
Compound (SMILES): CNc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)cc3)[C@H](c3ccccc3)[C@@H](C(=O)OC)[C@@H](O)[C@@]21O
InChIKey: YXQHJBAHHCCSAR-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.54, ALogP 3.17, HBA 8, HBD 3, PSA 106.48, QED 0.45
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(N(C)C)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: WCPIWTNROBMQAL-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 505.57, ALogP 3.19, HBA 8, HBD 2, PSA 97.69, QED 0.49
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(NS(C)(=O)=O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: VOEPQQVBOOUHLA-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 555.61, ALogP 2.5, HBA 9, HBD 3, PSA 140.62, QED 0.38
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C(=O)O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: JMJMNCVXVBQMLE-BIKHGDPZSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.51, ALogP 2.83, HBA 8, HBD 3, PSA 131.75, QED 0.43
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)cc3)[C@H](c3ccccc3)[C@@H](C(=O)OC)[C@@H](O)[C@@]21O
InChIKey: PFGXGRUGXUDDMN-VBIJGHLJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.53, ALogP 2.91, HBA 9, HBD 2, PSA 120.75, QED 0.47
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C(N)=O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: NDSAJVZNWSEAEP-BIKHGDPZSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 505.52, ALogP 2.23, HBA 8, HBD 3, PSA 137.54, QED 0.43
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H](CCO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: FHFGXZOISSRNIH-VVGMJCCQSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 638.67, ALogP 2.6, HBA 12, HBD 3, PSA 151.6, QED 0.28
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4O[C@@H](CCO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: FHFGXZOISSRNIH-VOUWLVCMSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 638.67, ALogP 2.6, HBA 12, HBD 3, PSA 151.6, QED 0.28
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H](CCO)CO[C@@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: FHFGXZOISSRNIH-SEQXORCOSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 638.67, ALogP 2.6, HBA 12, HBD 3, PSA 151.6, QED 0.28
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4O[C@@H](CCO)CO[C@@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: FHFGXZOISSRNIH-UJJRIMBNSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 638.67, ALogP 2.6, HBA 12, HBD 3, PSA 151.6, QED 0.28
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H](CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: XCYFZWJSUGHZTC-RSVVDNQOSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 624.64, ALogP 2.21, HBA 12, HBD 3, PSA 151.6, QED 0.3
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4O[C@@H](CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: XCYFZWJSUGHZTC-MQQGTTPASA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 624.64, ALogP 2.21, HBA 12, HBD 3, PSA 151.6, QED 0.3
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H](CO)CO[C@@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: XCYFZWJSUGHZTC-BWRNHTRDSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 624.64, ALogP 2.21, HBA 12, HBD 3, PSA 151.6, QED 0.3
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4O[C@@H](CO)CO[C@@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: XCYFZWJSUGHZTC-UMRPHJNKSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 624.64, ALogP 2.21, HBA 12, HBD 3, PSA 151.6, QED 0.3
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4COC[C@H](CO)O4)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: OVOVDBXSEFZMNO-ZYULIPTCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 594.61, ALogP 2.24, HBA 11, HBD 3, PSA 142.37, QED 0.33
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4CCC[C@@H](CO)O4)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: QJTDBNUOGMBVKE-XIDCDTCBSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 592.64, ALogP 3.39, HBA 10, HBD 3, PSA 133.14, QED 0.33
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: HYLOONIBWUNKDH-PXIJUOARSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.5, ALogP 2.83, HBA 8, HBD 3, PSA 114.68, QED 0.48
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4COC[C@H]([C@H](O)CO)O4)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: VLLCANNFGBMAID-BLVHDQTMSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 624.64, ALogP 1.6, HBA 12, HBD 4, PSA 162.6, QED 0.25
Compound (SMILES): Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccc(O)c4ccccc34)C[C@@H]1O2
InChIKey: UQNWNPAZSAOHFR-OOSBRSMWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.53, ALogP 5.18, HBA 5, HBD 2, PSA 71.7, QED 0.58
Compound (SMILES): Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccc(O)cc3)C[C@@H]1O2
InChIKey: FJWUSMYDQXICMB-FKQPOWTQSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.47, ALogP 4.02, HBA 5, HBD 2, PSA 71.7, QED 0.82
Compound (SMILES): Cc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C.O=C(O)C(=O)O
InChIKey: IIELZHYJYZBSGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cells by immunoprecipitation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.12, HBA 3, HBD 1, PSA 48.02, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1cc(O)ccc1F
InChIKey: UFBYJINGGRNSFO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using unlabelled and [2,4,6,7-3H]estrone as substrate preincubated for 30 mins prior to substrate addition measured 0.5 hrs post substrate addition
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 304.3, ALogP 3.1, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1cc(O)cc(O)c1
InChIKey: NSAJYEMYJRAPGT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 302.31, ALogP 2.67, HBA 6, HBD 4, PSA 102.68, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1c(F)ccc(O)c1Cl
InChIKey: UDWIACZONBOQSR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 338.75, ALogP 3.75, HBA 5, HBD 3, PSA 82.45, QED 0.66
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1c(F)ccc(O)c1F
InChIKey: WAIPUKHVRXNDDF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9GME2
Assay: Inhibition of marmoset placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 322.29, ALogP 3.24, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1ccc(F)c(O)c1F
InChIKey: RMBILYQEEBGBKE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 322.29, ALogP 3.24, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): CN(C(=O)c1ccc(F)c(O)c1)c1nc2ccc(O)cc2s1
InChIKey: VNFKNZZMHWECIY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 2704 nM (pChEMBL 5.570000171661377)
Descriptors: MW 318.33, ALogP 3.12, HBA 5, HBD 2, PSA 73.66, QED 0.76
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1nc2ccc(O)cc2s1
InChIKey: RIYCHKQKHFIRTQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 289.29, ALogP 3.08, HBA 5, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): COc1ccc2nc(C(=O)c3ccc(F)c(O)c3)sc2c1
InChIKey: PKFJPFABNDZIRG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 303.31, ALogP 3.38, HBA 5, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1nc2ccccc2s1
InChIKey: UOBOJVVAQWOAJS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 273.29, ALogP 3.37, HBA 4, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): O=C(c1nc2ccc(O)cc2s1)c1cc(O)ccc1F
InChIKey: AYGCRIOYDRWFHP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.29, ALogP 3.08, HBA 5, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccc(O)cc3s2)cc1O
InChIKey: PJRMJIREEYPPSW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9GME2
Assay: Inhibition of marmoset placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 285.32, ALogP 3.25, HBA 5, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): O=C(c1nc2ccc(O)cc2s1)c1cc(O)ccc1O
InChIKey: ZFCZNYJPBZYVQJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using unlabelled and [2,4,6,7-3H]estrone as substrate preincubated for 30 mins prior to substrate addition measured 0.5 hrs post substrate addition
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 287.3, ALogP 2.64, HBA 6, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)c(O)c1)c1nc2ccc(O)cc2s1
InChIKey: SQIHYDCREFLLIR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 363.39, ALogP 4.73, HBA 6, HBD 2, PSA 79.65, QED 0.51
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1cccc(O)c1
InChIKey: XGCKLYXJNJVNJZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using unlabelled and [2,4,6,7-3H]estrone as substrate preincubated for 30 mins prior to substrate addition measured 0.5 hrs post substrate addition
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 286.31, ALogP 2.96, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1cccc(O)c1F
InChIKey: LPVRDSFQKVCESR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using unlabelled and [2,4,6,7-3H]estrone as substrate preincubated for 30 mins prior to substrate addition measured 0.5 hrs post substrate addition
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 304.3, ALogP 3.1, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1ccc(F)c(O)c1
InChIKey: IRWLRRFQPKSUGH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 304.3, ALogP 3.1, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(c1cccc(O)c1)c1nc2ccc(O)cc2s1
InChIKey: GXWWBPPCAWVCJU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 271.3, ALogP 2.94, HBA 5, HBD 2, PSA 70.42, QED 0.7
Compound (SMILES): O=C(c1nc2ccc(O)cc2s1)c1cccc(O)c1F
InChIKey: MTZNQBNVWKUPPC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 289.29, ALogP 3.08, HBA 5, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-LWSNDFKZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 119.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: WGLGHUZBJYIOGQ-VIYPHALDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 124.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 958.26, ALogP 5.1, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QIPZHWXETDCSIF-PCFUYWRPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 498.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 854.11, ALogP 3.36, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)c1ccccc1)C(N)=O
InChIKey: DYFGXLBXHRZEOJ-BGHTZSDSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activation of human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 888.13, ALogP 3.94, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: UAEPBQTUPNIHHU-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at FLAG-tagged human ghrelin receptor Ser123:Ala mutant expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: RZODOBPLCHHWNR-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His-ghrelin from human ghrelin receptor expressed in COS7 cells incubated for 75 mins by scintillation counting based assay
Measurement: Ki = 247.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: FTKJLXCRGTZFJO-XDOKRNFKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 908.18, ALogP 3.87, HBA 9, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: ZCJWYBTXONEDRR-GNIYVIBXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 928.19, ALogP 4.24, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: QTUCUNDJYOCBSE-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 161.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: LXOVHAITIOGBCU-HXYJNCDLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.85, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.7
Compound (SMILES): CC[C@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: LXOVHAITIOGBCU-GKCFGQDOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.85, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.7
Compound (SMILES): CC(C)[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: HKUIYLBPJCABPX-OIBVFGGESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 377.88, ALogP 2.24, HBA 7, HBD 3, PSA 96.09, QED 0.69