lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1.O=C(O)C(=O)O
InChIKey: MERHPVYKOZNGFK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 445.55, ALogP 3.88, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCF)cc1.O=C(O)C(=O)O
InChIKey: RTYGHICJPBYBFY-UHFFFAOYSA-N
Target: AP-2 complex subunit sigma (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62744
Assay: Displacement of [3H]-DTG from rat sigma2 receptor by liquid scintillation counting
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.55, ALogP 3.72, HBA 5, HBD 1, PSA 54.04, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCOCCF)cc1.O=C(O)C(=O)O
InChIKey: ZXPRKKLAOWLROV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 505.61, ALogP 3.73, HBA 6, HBD 1, PSA 63.27, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
InChIKey: VPCCKXGCRYZPGQ-UHFFFAOYSA-N
Target: AP-2 complex subunit sigma (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62744
Assay: Displacement of [3H]-DTG from rat sigma2 receptor by liquid scintillation counting
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 481.64, ALogP 5.1, HBA 5, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCOCCOCCF)cc1.O=C(O)C(=O)O
InChIKey: UQNNVEPWZGKHJL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 549.66, ALogP 3.75, HBA 7, HBD 1, PSA 72.5, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(=O)NC/C=C/CN2CCN(c3ccccc3OCCF)CC2)cc1.O=C(O)C(=O)O
InChIKey: UTKOKWNRXBNLLQ-IPZCTEOASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 440.56, ALogP 3.21, HBA 5, HBD 1, PSA 48.05, QED 0.58
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1.O=C(O)C(=O)O
InChIKey: GZTUKCJDHJEUHR-BJILWQEISA-N
Target: AP-2 complex subunit sigma (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62744
Assay: Displacement of [3H]-DTG from rat sigma2 receptor by liquid scintillation counting
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.54, ALogP 3.66, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCF)cc1.O=C(O)C(=O)O
InChIKey: HVRXBIUTOCOANE-BJILWQEISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 459.54, ALogP 3.49, HBA 5, HBD 1, PSA 54.04, QED 0.49
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCOCCF)cc1.O=C(O)C(=O)O
InChIKey: DSJKEVGJQFBUEF-BJILWQEISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 503.59, ALogP 3.51, HBA 6, HBD 1, PSA 63.27, QED 0.3
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
InChIKey: RYGVCNZOLPYZLZ-BJILWQEISA-N
Target: AP-2 complex subunit sigma (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62744
Assay: Displacement of [3H]-DTG from rat sigma2 receptor by liquid scintillation counting
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 479.62, ALogP 4.87, HBA 5, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): CN1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc2C1
InChIKey: YWIRMALYDJLXPR-MZEUMTGBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 452, ALogP 3.09, HBA 5, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1)CCNC2
InChIKey: YBAIDNPIPDMFFV-JEJOPICUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 437.97, ALogP 2.74, HBA 5, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1)CCNC2
InChIKey: IMKPROUYSBJDLL-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 455.97, ALogP 3.22, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1)CCNC2
InChIKey: WGEPQVBODKJRQI-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 444.94, ALogP 2.55, HBA 4, HBD 3, PSA 94.3, QED 0.58
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1)CNCC2
InChIKey: ALZLADGUMYNVJH-JEJOPICUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.97, ALogP 2.74, HBA 5, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1)CNCC2
InChIKey: JFGJUZLEVRZVJE-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 455.97, ALogP 3.22, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1)CNCC2
InChIKey: NNIVKIZUNYJZTR-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.94, ALogP 2.55, HBA 4, HBD 3, PSA 94.3, QED 0.58
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1cc2c(cc1F)CNCC2
InChIKey: KQTIJKZEVKTZEO-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.96, ALogP 3.36, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1F)CCNC2
InChIKey: AIMHRGMRAPMSTL-VSGCLNPGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 455.96, ALogP 2.88, HBA 5, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1cc2c(cc1F)CNCC2
InChIKey: FVNHPGQJIHNQTE-WHWKNOJMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.96, ALogP 2.88, HBA 5, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1F)CCNC2
InChIKey: PAJNGUISCKVUKW-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.93, ALogP 2.69, HBA 4, HBD 3, PSA 94.3, QED 0.56
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1cc2c(cc1F)CNCC2
InChIKey: IAQKGCCHBVFSJU-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 462.93, ALogP 2.69, HBA 4, HBD 3, PSA 94.3, QED 0.56
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1)CCCNC2
InChIKey: ZYCFBABWCPIMQP-MZEUMTGBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 452, ALogP 3.13, HBA 5, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1)CCCNC2
InChIKey: HGAWCNLHDNPGSX-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 469.99, ALogP 3.61, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1)CCCNC2
InChIKey: LNODVASRADEVAJ-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 458.97, ALogP 2.94, HBA 4, HBD 3, PSA 94.3, QED 0.56
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1F)CCCNC2
InChIKey: AWLQHIYBIHOROI-KXKDPZRNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 469.99, ALogP 3.27, HBA 5, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1F)CCCNC2
InChIKey: TXJNHBFSSGFNQR-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 487.98, ALogP 3.75, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1NC(c1ccccc1)CC2(C)C)c1ccc(C)cc1.Cl
InChIKey: MADOFAIRCUAWME-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 444.62, ALogP 6.24, HBA 4, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): CCc1nn2c(c1C(=O)NC(CC)(CC)c1ccc(C)cc1)NC(c1ccccc1)CC2(C)C.Cl
InChIKey: GHWVODGHUPZJNP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 458.65, ALogP 6.49, HBA 4, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): CCCc1nn2c(c1C(=O)NC(CC)(CC)c1ccc(C)cc1)NC(c1ccccc1)CC2(C)C.Cl
InChIKey: UMMWSIUOZAZYTC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.68, ALogP 6.88, HBA 4, HBD 2, PSA 58.95, QED 0.38
Compound (SMILES): CCCCc1nn2c(c1C(=O)NC(CC)(CC)c1ccc(C)cc1)NC(c1ccccc1)CC2(C)C.Cl
InChIKey: GARQOIKTRDWFPJ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.7, ALogP 7.27, HBA 4, HBD 2, PSA 58.95, QED 0.33
Compound (SMILES): CCC(CC)(NC(=O)c1c(-c2ccccc2)nn2c1NC(c1ccccc1)CC2(C)C)c1ccc(C)cc1
InChIKey: ABVXVJZOQZBIDC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 506.69, ALogP 7.6, HBA 4, HBD 2, PSA 58.95, QED 0.27
Compound (SMILES): CCC(CC)(NC(=O)c1c(Cc2ccccc2)nn2c1NC(c1ccccc1)CC2(C)C)c1ccc(C)cc1.Cl
InChIKey: XZQLFMBJFLNIAW-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 520.72, ALogP 7.52, HBA 4, HBD 2, PSA 58.95, QED 0.25
Compound (SMILES): CCC(CC)(NC(=O)c1c(SC)nn2c1NC(c1ccccc1)CC2(C)C)c1ccc(C)cc1.Cl
InChIKey: LFGAEWDWIGUWMI-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 476.69, ALogP 6.65, HBA 5, HBD 2, PSA 58.95, QED 0.37
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C)cc1.Cl
InChIKey: MADOFAIRCUAWME-GNAFDRTKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 444.62, ALogP 6.24, HBA 4, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](c1ccccc1)CC2(C)C)c1ccc(C)cc1.Cl
InChIKey: MADOFAIRCUAWME-BQAIUKQQSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.62, ALogP 6.24, HBA 4, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccccc1.Cl
InChIKey: SISCQYFBJRDSKG-VZYDHVRKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 430.6, ALogP 5.93, HBA 4, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): CCc1ccc(C(CC)(CC)NC(=O)c2c(C)nn3c2N[C@@H](c2ccccc2)CC3(C)C)cc1.Cl
InChIKey: NWGGPTLXRUAVNO-GJFSDDNBSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 458.65, ALogP 6.49, HBA 4, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C(C)C)cc1.Cl
InChIKey: JPOKHIDDMJCGOZ-VQIWEWKSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 472.68, ALogP 7.05, HBA 4, HBD 2, PSA 58.95, QED 0.39
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(OC)cc1.Cl
InChIKey: MWRWDDLJDHKWMM-GNAFDRTKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.62, ALogP 5.94, HBA 5, HBD 2, PSA 68.18, QED 0.46
Compound (SMILES): CCOc1ccc(C(CC)(CC)NC(=O)c2c(C)nn3c2N[C@@H](c2ccccc2)CC3(C)C)cc1.Cl
InChIKey: NZQGAAJALNNSBV-GJFSDDNBSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.65, ALogP 6.33, HBA 5, HBD 2, PSA 68.18, QED 0.4
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(OC)c(OC)c1.Cl
InChIKey: VRIPZHLHNAYBLE-VZYDHVRKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.65, ALogP 5.95, HBA 6, HBD 2, PSA 77.41, QED 0.41
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: KIPFEFRZHATJSI-XXIQNXCHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 536.72, ALogP 7.51, HBA 5, HBD 2, PSA 68.18, QED 0.23
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(Cl)c(OC)c1.Cl
InChIKey: NUNLCPOUXGSUFK-VZYDHVRKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 495.07, ALogP 6.59, HBA 5, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(F)c(OC)c1.Cl
InChIKey: VJPUTWLZFVBKJW-VZYDHVRKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.61, ALogP 6.08, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(OC)c(Cl)c1.Cl
InChIKey: YVYSOGFAYMBQIF-VZYDHVRKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 495.07, ALogP 6.59, HBA 5, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(OC)c(F)c1.Cl
InChIKey: XTOCRIPCEAUXER-VZYDHVRKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 478.61, ALogP 6.08, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): CCc1ccc(C(CC)(CC)NC(=O)c2c(C)nn3c2N[C@@H](c2ccccc2)CC3(C)C)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: NDWLAPXXXCPRNP-GJFSDDNBSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 458.65, ALogP 6.49, HBA 4, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C(=O)O)cc1
InChIKey: ZZLCKVFUCQCUST-JOCHJYFZSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 474.61, ALogP 5.63, HBA 5, HBD 3, PSA 96.25, QED 0.41
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C(C)=O)cc1
InChIKey: RSIFWSLPLFKXMS-XMMPIXPASA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 472.63, ALogP 6.13, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta-lactamase P99 assessed as nitrocefin hydrolysis after 5 mins enzyme-compound preincubation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C(C)O)cc1
InChIKey: QPOXHALSDOHPHC-PIFIWZBESA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.65, ALogP 5.98, HBA 5, HBD 3, PSA 79.18, QED 0.39
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: VEDPQGGGGHKSLY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.91, ALogP 2.31, HBA 5, HBD 1, PSA 87.15, QED 0.73
Compound (SMILES): O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: MNRULTNYMVKEMA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 458.46, ALogP 2.68, HBA 5, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: JBBOMVFXXYZQQP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.93, ALogP 2.45, HBA 5, HBD 1, PSA 87.15, QED 0.68
Compound (SMILES): O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)c2ccccc2)CC1
InChIKey: OBMZISABHBNQKD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 422.4, ALogP 3.13, HBA 4, HBD 1, PSA 70.08, QED 0.77
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: YQZJYBAYQZZDTH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.88, ALogP 2.69, HBA 4, HBD 1, PSA 70.08, QED 0.77
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CN1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: QPKLSOHWYXCVTB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.93, ALogP 2.7, HBA 5, HBD 1, PSA 87.15, QED 0.71
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CN1CCCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: FSYMRBYJPOBPII-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.96, ALogP 2.84, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: YEPKGHKIZDVJEY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.9, ALogP 2.45, HBA 5, HBD 1, PSA 87.15, QED 0.71
Compound (SMILES): CC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIKey: OVNWHOGUZJEKAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 438.93, ALogP 2.7, HBA 5, HBD 1, PSA 87.15, QED 0.71
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIKey: OVNWHOGUZJEKAS-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 438.93, ALogP 2.7, HBA 5, HBD 1, PSA 87.15, QED 0.71
Compound (SMILES): C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIKey: OVNWHOGUZJEKAS-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.93, ALogP 2.7, HBA 5, HBD 1, PSA 87.15, QED 0.71
Compound (SMILES): CC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)c1ccccc1
InChIKey: ORSWDXYDKIPVGD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.88, ALogP 3.15, HBA 4, HBD 1, PSA 70.08, QED 0.8
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2)CCN1Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: KQVTZYFUHDWJOQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.93, ALogP 2.7, HBA 5, HBD 1, PSA 87.15, QED 0.71
Compound (SMILES): CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIKey: RYDKHFBYSXPMIC-SFHVURJKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 452.96, ALogP 3.09, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): CCC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIKey: SZXBYKZAJAJDDC-IBGZPJMESA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 466.99, ALogP 3.48, HBA 5, HBD 1, PSA 87.15, QED 0.61
Compound (SMILES): C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)C[C@H](C)N1C(=O)Cc1ccccc1
InChIKey: AFHZNYOZSHABDK-CALCHBBNSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 430.93, ALogP 3.47, HBA 4, HBD 1, PSA 70.08, QED 0.73
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1
InChIKey: GMFBGMFMMAVODH-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 416.91, ALogP 3.08, HBA 4, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1
InChIKey: HETDCNLHSCWGNG-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.9, ALogP 3.22, HBA 4, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
InChIKey: BHZNGMOMDQDTGT-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 451.35, ALogP 3.73, HBA 4, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1Cl
InChIKey: KVMMUHZNDVGFAI-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 451.35, ALogP 3.73, HBA 4, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1cccc(Cl)c1
InChIKey: AKGCSSSQGMHLQE-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 451.35, ALogP 3.73, HBA 4, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): C[C@H]1CN(Cc2cc(C(F)(F)F)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1
InChIKey: TWPPHHVXBDKGSK-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 468.45, ALogP 3.58, HBA 4, HBD 1, PSA 70.08, QED 0.63
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)C(C)(C)c1ccc(Cl)cc1
InChIKey: MSSLADGIBICRTQ-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.4, ALogP 4.47, HBA 4, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): C[C@H](Oc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C1)C(=O)O
InChIKey: FDGBGRZYIGYTBW-HOTGVXAUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 465.38, ALogP 4.12, HBA 4, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIKey: SNMDUARWLPWWOD-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 466.99, ALogP 3.48, HBA 5, HBD 1, PSA 87.15, QED 0.67
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
InChIKey: UTYMAGFCZOUQSX-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 435.35, ALogP 3.9, HBA 3, HBD 1, PSA 60.85, QED 0.75
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc1ccccc1
InChIKey: MFELOIQWSKQMLV-KRWDZBQOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.93, ALogP 3.63, HBA 3, HBD 1, PSA 60.85, QED 0.75
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1S(=O)(=O)Cc1ccccc1
InChIKey: USELGMAYVJTSGV-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 436.96, ALogP 3, HBA 4, HBD 1, PSA 77.92, QED 0.72
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)NS(C)(=O)=O)CCN1S(=O)(=O)Cc1ccccc1
InChIKey: IGJUZAULTLOTPT-KRWDZBQOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 514.07, ALogP 1.99, HBA 6, HBD 1, PSA 103.86, QED 0.58
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-]
InChIKey: LLJSSTLCMHGPSB-UUWRZZSWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of wild type mBimBH3 from Mcl-1 by solution competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 837.47, ALogP 8.51, HBA 11, HBD 2, PSA 136.84, QED 0.06
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIKey: CCTYKFPBYGLUJL-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen competitive assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 879.51, ALogP 8.28, HBA 12, HBD 2, PSA 146.07, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1S(=O)(=O)C(F)(F)F
InChIKey: HXYGJHGNMRUJCS-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen competitive assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 924.54, ALogP 8.89, HBA 11, HBD 2, PSA 127.84, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ncnc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc12)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIKey: JYASJBDXOVFRBN-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen competitive assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 966.57, ALogP 8.66, HBA 12, HBD 2, PSA 137.07, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)ccc23)cc1[N+](=O)[O-]
InChIKey: JSFKNCWQOKKNFV-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen competitive assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 869.56, ALogP 9.3, HBA 11, HBD 2, PSA 136.84, QED 0.06
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc4c(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)ncnc4c3)CC2)C1
InChIKey: ARWJIYMQTWOIHU-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen competitive assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 911.59, ALogP 9.07, HBA 12, HBD 2, PSA 146.07, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)ccc23)cc1S(=O)(=O)C(F)(F)F
InChIKey: GFIQKTNEPGLOBO-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen competitive assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 956.62, ALogP 9.69, HBA 11, HBD 2, PSA 127.84, QED 0.09
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc4c(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)ncnc4c3)CC2)C1
InChIKey: TVDUKEWRDIIDNF-DIPNUNPCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of wild type mBimBH3 from Mcl-1 by solution competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 998.66, ALogP 9.46, HBA 12, HBD 2, PSA 137.07, QED 0.09
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(-c4ccc(F)cc4)ccc23)ccc1NCCSc1ccccc1
InChIKey: WKCIAPXBSZRGIF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen competitive assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 575.65, ALogP 6.35, HBA 8, HBD 2, PSA 127.12, QED 0.09
Compound (SMILES): N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: FBFVNLMGVCEPER-HKBOAZHASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum recombinant M1-aminopeptidase expressed in Escherichia coli after 40 mins uisng fluorogenic substrate L-Leucyl-7-amido-40-methylcoumarin by fluorescence spectrophotometry
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 457.53, ALogP 1.58, HBA 6, HBD 5, PSA 150.98, QED 0.29
Compound (SMILES): N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: NYRSFOALGJBFKO-SGNDLWITSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum recombinant M1-aminopeptidase expressed in Escherichia coli after 40 mins uisng fluorogenic substrate L-Leucyl-7-amido-40-methylcoumarin by fluorescence spectrophotometry
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 448.52, ALogP 2.31, HBA 5, HBD 4, PSA 121.88, QED 0.36
Compound (SMILES): N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: MQKXUYATMHXXME-HKBOAZHASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum recombinant M1-aminopeptidase expressed in Escherichia coli after 40 mins uisng fluorogenic substrate L-Leucyl-7-amido-40-methylcoumarin by fluorescence spectrophotometry
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 392.46, ALogP 1.88, HBA 4, HBD 4, PSA 112.65, QED 0.47
Compound (SMILES): N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GIIIZHAJXKJAQJ-VJBWXMMDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum recombinant M1-aminopeptidase expressed in Escherichia coli after 40 mins uisng fluorogenic substrate L-Leucyl-7-amido-40-methylcoumarin by fluorescence spectrophotometry
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 418.49, ALogP 2.4, HBA 4, HBD 4, PSA 112.65, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)O
InChIKey: KKVBRPUGDDLUHH-SQNIBIBYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum recombinant M1-aminopeptidase expressed in Escherichia coli after 40 mins uisng fluorogenic substrate L-Leucyl-7-amido-40-methylcoumarin by fluorescence spectrophotometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.44, ALogP 1.69, HBA 4, HBD 4, PSA 112.65, QED 0.57
Compound (SMILES): CCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XXSHURCWLLVTBO-VWYCJHECSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum recombinant M1-aminopeptidase expressed in Escherichia coli after 40 mins uisng fluorogenic substrate L-Leucyl-7-amido-40-methylcoumarin by fluorescence spectrophotometry
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 274.36, ALogP 0.48, HBA 4, HBD 4, PSA 112.65, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)O
InChIKey: GPOZZLLZFGFHTR-VWYCJHECSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Compound was evaluated for the inhibition of Leucine aminopeptidase and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 274.36, ALogP 0.34, HBA 4, HBD 4, PSA 112.65, QED 0.51
Compound (SMILES): CC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SWIVJTVGOIXUKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 544.6, ALogP 5.82, HBA 7, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): CN1CCC(Oc2ccc3ncn(-c4cc(OCc5ccccc5)c(C(N)=O)s4)c3c2)CC1
InChIKey: GVKBBYXGXQFMBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 462.58, ALogP 4.24, HBA 7, HBD 1, PSA 82.61, QED 0.44
Compound (SMILES): CC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1
InChIKey: YNOAKGVICFPGBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 476.6, ALogP 4.8, HBA 7, HBD 1, PSA 82.61, QED 0.41
Compound (SMILES): COc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O
InChIKey: VHRWFKCDPVKNGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 386.48, ALogP 2.67, HBA 7, HBD 1, PSA 82.61, QED 0.73
Compound (SMILES): COc1cc(-n2cnc3ccccc32)sc1C(N)=O
InChIKey: KEUXAQBCBLZTJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 273.32, ALogP 2.19, HBA 5, HBD 1, PSA 70.14, QED 0.79
Compound (SMILES): CC(Oc1cc(-n2cnc3ccccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SQYKBXHMNBHADB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.44, ALogP 5.34, HBA 5, HBD 1, PSA 70.14, QED 0.46
Compound (SMILES): CC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: BNJAETMQKIKKSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 538.57, ALogP 5.76, HBA 6, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): CC(Oc1cc(-n2cnc3cc(OC4CCN(C)CC4)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: FASALJZFFLCNKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 538.57, ALogP 5.76, HBA 6, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): C[C@H](Oc1cc(-n2cnc3cc(OC4CCN(C)CC4)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: FASALJZFFLCNKM-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 538.57, ALogP 5.76, HBA 6, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): CC(Oc1cc(-n2cnc3cc(OCCCN(C)C)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OEVZUXKNDLGAKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 526.56, ALogP 5.61, HBA 6, HBD 1, PSA 82.61, QED 0.27
Compound (SMILES): CC(Oc1cc(-n2cnc3cc(OC4CCN(C5CC5)CC4)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZUDYNCJHVWNHDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 564.61, ALogP 6.29, HBA 6, HBD 1, PSA 82.61, QED 0.27
Compound (SMILES): CC1(C)[C@@H](Oc2noc(=O)[nH]2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: KVESHABINXPVER-UOEOWSRYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-[3H]cortisone to cortisol after 10 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 554.73, ALogP 6.18, HBA 6, HBD 2, PSA 122.49, QED 0.46