lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCOCC1)c1ccccc1
InChIKey: IYVNWXVITPCUMO-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 427.5, ALogP 3.93, HBA 4, HBD 0, PSA 45.14, QED 0.7
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: KKKLWLSGVSXCDO-LOSJGSFVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 584.09, ALogP 4.18, HBA 6, HBD 1, PSA 90.39, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OESBDSFYJMDRJY-BAYCTPFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Agonistic activity against adenosine A1 receptor in guinea pig isolated hearts
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 337.34, ALogP -1.36, HBA 10, HBD 4, PSA 134.78, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCSC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HHCRBBSWADDJGK-BAYCTPFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.4, ALogP -0.64, HBA 10, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CC[Se]C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OAOGADQCYLGBLR-BAYCTPFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.3
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1
InChIKey: OLSABNVWHCBXHI-RSUGUSAISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells
Measurement: Ki = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.47, ALogP -0.14, HBA 11, HBD 4, PSA 155.09, QED 0.51
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1
InChIKey: IMYDGHDXBTZXOP-ZGOQAQPGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells
Measurement: Ki = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.39, ALogP -1.53, HBA 10, HBD 4, PSA 145.86, QED 0.5
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1
InChIKey: BYRYUAIUABUZCN-SQDDPSDBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.49, ALogP 0.26, HBA 11, HBD 4, PSA 155.09, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4N5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JRIDKZJMYUERAT-NNBIHLJJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 362.39, ALogP -1.26, HBA 10, HBD 5, PSA 137.58, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: ISLWREAINDUHKQ-BBYQXYBISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 462.51, ALogP 0.39, HBA 11, HBD 4, PSA 155.09, QED 0.5
Compound (SMILES): O=C(OCc1ccccc1)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: MNFHPWIRVBXAEP-HVGFECITSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 496.52, ALogP 0.79, HBA 11, HBD 4, PSA 155.09, QED 0.38
Compound (SMILES): O=C(OCc1ccccc1Cl)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: WRYKBMCRFJTTEF-YXHKVSNWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 530.97, ALogP 1.45, HBA 11, HBD 4, PSA 155.09, QED 0.37
Compound (SMILES): O=C(OCc1ccccc1Br)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: IZZJDWPOHUZREF-YXHKVSNWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 575.42, ALogP 1.55, HBA 11, HBD 4, PSA 155.09, QED 0.34
Compound (SMILES): CC1(c2ccc(Cl)c(Cl)c2)CC(=O)NC(N)=N1
InChIKey: BSPRSYCGMJBMNU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by SPR assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 272.13, ALogP 2.04, HBA 3, HBD 2, PSA 67.48, QED 0.82
Compound (SMILES): CN1C(=O)CC(C)(c2ccc(Cl)c(Cl)c2)N=C1N
InChIKey: XICGXUBMFPRVMO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by SPR assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 286.16, ALogP 2.39, HBA 3, HBD 1, PSA 58.69, QED 0.86
Compound (SMILES): CN1C(=O)CC(C)(c2ccccc2)N=C1N
InChIKey: URQFBHCCEWZHPM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 217.27, ALogP 1.08, HBA 3, HBD 1, PSA 58.69, QED 0.76
Compound (SMILES): COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIKey: LQOCXPOKEPYGTJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by SPR assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 323.4, ALogP 2.75, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): CN1C(=O)CC(C)(CCc2ccccc2)N=C1N
InChIKey: NHJCZSSEYRWDOJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 245.33, ALogP 1.55, HBA 3, HBD 1, PSA 58.69, QED 0.88
Compound (SMILES): CN1C(=O)CC(C)(CCc2cccc(-c3ccccc3)c2)N=C1N
InChIKey: CWIATWAMZSVNNY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.42, ALogP 3.22, HBA 3, HBD 1, PSA 58.69, QED 0.94
Compound (SMILES): COc1cccc(-c2cccc(CCC3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIKey: VDFBMQAUECXNKR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.45, ALogP 3.23, HBA 4, HBD 1, PSA 67.92, QED 0.9
Compound (SMILES): COc1cccc(-c2cccc(CC[C@@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIKey: VDFBMQAUECXNKR-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 351.45, ALogP 3.23, HBA 4, HBD 1, PSA 67.92, QED 0.9
Compound (SMILES): COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIKey: VDFBMQAUECXNKR-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.45, ALogP 3.23, HBA 4, HBD 1, PSA 67.92, QED 0.9
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: HFCBNESMBVZUHP-URLMMPGGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 622.18, ALogP 6.52, HBA 5, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: RJVZGMCJGORCKU-IZZNHLLZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 550.17, ALogP 5.28, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): CCC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MTNGJFIORXWRNU-AOYPEHQESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 552.18, ALogP 5.67, HBA 5, HBD 0, PSA 70.16, QED 0.44
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OWRHDDWGVSCVLM-RCZVLFRGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 538.15, ALogP 5.28, HBA 5, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](CC(F)(F)F)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: OSXBZLBBJZHPPI-LADGPHEKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 592.12, ALogP 5.82, HBA 5, HBD 0, PSA 70.16, QED 0.42
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: MZAPDYQWIGAEQO-FCHUYYIVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 512.07, ALogP 2.94, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DJWUDIFTUQYCIR-TZIWHRDSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.06, ALogP 2.94, HBA 6, HBD 1, PSA 90.39, QED 0.62
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](CC(F)(F)F)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: OEMOPPHKWFSUEF-AZUAARDMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 554.03, ALogP 3.48, HBA 6, HBD 1, PSA 90.39, QED 0.56
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@@H](O)C1
InChIKey: CFSAWUHTMUBHNF-AKIFATBCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 541.02, ALogP 4.64, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@@H](O)C1
InChIKey: YMXKFIYDXIGFHP-YZGWKJHDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 469, ALogP 3.4, HBA 5, HBD 1, PSA 87.15, QED 0.72
Compound (SMILES): CCC[C@@H]1CCC[C@H](C2(OC(=O)N3CC[C@@H](O)C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VCSMPFGNSZFRRW-QWFCFKBJSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 471.02, ALogP 3.79, HBA 5, HBD 1, PSA 87.15, QED 0.68
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CC[C@@H](O)C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QRFGJVKOXJWUCP-ZHALLVOQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 456.99, ALogP 3.4, HBA 5, HBD 1, PSA 87.15, QED 0.73
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@H]2C[C@@H]1CO2)c1ccccc1
InChIKey: OMTNBICGDXPNJX-OTPAQWSUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.51, ALogP 4.07, HBA 4, HBD 0, PSA 45.14, QED 0.68
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC2CCC1C2)c1ccccc1
InChIKey: CGVZBCDNJCIMDM-ZWNWOPDOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.53, ALogP 5.08, HBA 3, HBD 0, PSA 35.91, QED 0.63
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC(F)C1)c1ccccc1
InChIKey: AAZUAUBSXQGDCG-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 415.46, ALogP 4.25, HBA 3, HBD 0, PSA 35.91, QED 0.71
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCCC1)c1ccccc1
InChIKey: SRZUBCVMTDFDRI-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 411.5, ALogP 4.69, HBA 3, HBD 0, PSA 35.91, QED 0.69
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC[C@H](F)C1)c1ccccc1
InChIKey: PHEQKOZPWQBPMC-RDPSFJRHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.49, ALogP 4.64, HBA 3, HBD 0, PSA 35.91, QED 0.67
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCC(F)(F)C1)c1ccccc1
InChIKey: AWCMWLOUUNVAMP-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.48, ALogP 4.94, HBA 3, HBD 0, PSA 35.91, QED 0.59
Compound (SMILES): COCCN(C)CCC[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(C)=O
InChIKey: HLNVHFJBICUAIR-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.51, ALogP 4.18, HBA 4, HBD 0, PSA 45.14, QED 0.6
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN[C@H]1[C@@H]2COC[C@@H]2N[C@H]1c1ccccc1
InChIKey: VPYHQZYAFJVTGS-UMGGQSCQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from NK1 human receptor expressed in IM9 cells
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 408.42, ALogP 3.41, HBA 5, HBD 2, PSA 51.75, QED 0.77
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(C[C@H](F)CN)c1ccccc1
InChIKey: MPIJRCIMCCBJAN-JXFKEZNVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 375.39, ALogP 3.5, HBA 3, HBD 1, PSA 58.69, QED 0.87
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CC[C@@H](N)C(F)F)c1ccccc1
InChIKey: RZPQYTXPEIHPIJ-OFNKIYASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEL cells
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.47, ALogP 4.61, HBA 2, HBD 1, PSA 49.57, QED 0.67
Compound (SMILES): O=S(=O)([O-])OC(=C\c1cc(Br)c2oc(-c3ccc(O)c(Br)c3)cc2c1)/C(=C/c1cc(Br)c2oc(-c3ccc(O)c(Br)c3)cc2c1)OS(=O)(=O)[O-].[Na+].[Na+]
InChIKey: FXPJDFSMGKKULQ-WLADAGMQSA-L
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at P2Y11 receptor expressed in 1321N1 cells assessed as cytosolic calcium level
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 978.23, ALogP 9.99, HBA 10, HBD 4, PSA 193.94, QED 0.06
Compound (SMILES): O=C(O)c1c(-c2ccc(O)c(Br)c2)oc2c(Br)cc(/C=C(OS(=O)(=O)[O-])/C(=C/c3cc(Br)c4oc(-c5ccc(O)c(Br)c5)cc4c3)OS(=O)(=O)[O-])cc12.[Na+].[Na+]
InChIKey: XKIJWXPLHXBRNA-GJMBIJSZSA-L
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at P2Y11 receptor expressed in 1321N1 cells assessed as cytosolic calcium level
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1022.24
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(O)(CC)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IOUDUPKHXQXVDO-TZIWHRDSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 499.07, ALogP 4.57, HBA 5, HBD 1, PSA 87.15, QED 0.62
Compound (SMILES): CCCC1(O)CCN(C(=O)OC2([C@H]3CCC[C@@H](CC)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)C1
InChIKey: FOLUGZSGXXYTEH-CKALXEAQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 499.07, ALogP 4.57, HBA 5, HBD 1, PSA 87.15, QED 0.59
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(CCO)(OC)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZHOWHCLRECEVRT-IFMALSPDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 529.1, ALogP 4.19, HBA 6, HBD 1, PSA 96.38, QED 0.54
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCO)[C@@H](C)C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DUOAZAFFYQVCTN-CZTZKLFOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.09, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCO)C[C@@H]3C)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SBTDYVQAJSLKGT-CZTZKLFOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 514.09, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCCO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZXKFOORTJYGGON-IFMALSPDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 514.09, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UTPYURSIXIVBEJ-IFMALSPDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CC4CCC(C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LXOFZYZTCPEGNV-ZDTVFLJBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 526.1, ALogP 3.47, HBA 6, HBD 1, PSA 90.39, QED 0.59
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZHHZSKBELFZJRW-IFMALSPDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.66, ALogP 3.21, HBA 6, HBD 1, PSA 90.39, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CC4CCC(C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: WMZBTZZLGWZIBX-ZDTVFLJBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.64, ALogP 2.96, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: RQUJIMALDSRANB-RCZVLFRGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 521.7, ALogP 4.77, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: NWJCPVAPRMDAHE-XMSQKQJNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 529.65, ALogP 3.34, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CC4CCC(C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: XWKRTKOWMQDAIK-VSILJMIMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 527.63, ALogP 3.1, HBA 6, HBD 1, PSA 90.39, QED 0.59
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: DEJWTLJOFWQSOK-CJFMBICVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 539.69, ALogP 4.91, HBA 5, HBD 0, PSA 70.16, QED 0.51
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1cc(F)cc(F)c1
InChIKey: WTGMBECCCVZYCQ-IFMALSPDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 529.65, ALogP 3.34, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1cc(F)cc(F)c1
InChIKey: GQSUXZRLLOENIW-RCZVLFRGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 539.69, ALogP 4.91, HBA 5, HBD 0, PSA 70.16, QED 0.51
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCCO)CC1
InChIKey: SKFSVRSCXGCDBK-XZOQPEGZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 526.1, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.56
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QVNUOJRVQDGJQW-XZOQPEGZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.13, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): O=C(O[C@H]1CCC2CCCC1N2S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: NAVFWCKQAIOHRB-HQNXYIODSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.1, ALogP 4.5, HBA 5, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): O=C(O[C@@H]1CCC2CCCC1N2S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: NAVFWCKQAIOHRB-FOJYNEPKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 2425 nM (pChEMBL 5.619999885559082)
Descriptors: MW 510.1, ALogP 4.5, HBA 5, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)O[C@H]2CCC3CCCC2N3S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: IETCJMBBSAHEEI-MNLRITNHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.06, ALogP 2.94, HBA 6, HBD 1, PSA 90.39, QED 0.67
Compound (SMILES): CCC1(O)CCN(C(=O)O[C@H]2CCC3CCCC2N3S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PQRXTVTWKPXNJI-UUKMXZOPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of membrane A-beta-40 level
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 471.02, ALogP 3.79, HBA 5, HBD 1, PSA 87.15, QED 0.72
Compound (SMILES): N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccccc1
InChIKey: JUUYPIPTLXPQLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase autophosphorylation in A431 cells
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.4, ALogP 4.25, HBA 6, HBD 2, PSA 86.52, QED 0.56
Compound (SMILES): N#Cc1cnc2cnc(NCc3cccnc3)cc2c1NC1CCCCC1
InChIKey: YZGIQVIHULYDNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase autophosphorylation in A431 cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 358.45, ALogP 4.25, HBA 6, HBD 2, PSA 86.52, QED 0.71
Compound (SMILES): N#Cc1cnc2cnc(NCc3cccnc3)cc2c1NC1CCCC1
InChIKey: GFQYKLFLRSWWLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase autophosphorylation in A431 cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.42, ALogP 3.86, HBA 6, HBD 2, PSA 86.52, QED 0.73
Compound (SMILES): N#Cc1cnc2cnc(NCc3cccnc3)cc2c1NC1CC1
InChIKey: OTWLNXLUULJDHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase autophosphorylation in A431 cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.37, ALogP 3.08, HBA 6, HBD 2, PSA 86.52, QED 0.75
Compound (SMILES): CC(C)(C)Nc1c(C#N)cnc2cnc(NCc3cccnc3)cc12
InChIKey: PQYJKLZRUGHKFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase autophosphorylation in A431 cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 332.41, ALogP 3.72, HBA 6, HBD 2, PSA 86.52, QED 0.76
Compound (SMILES): N#Cc1cnc2cnc(NCc3cccnc3)cc2c1NC1CCCCCC1
InChIKey: NMCXSWNTABUZSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase autophosphorylation in A431 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.48, ALogP 4.64, HBA 6, HBD 2, PSA 86.52, QED 0.63
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MAFMPVLBSWXLHL-PDBXOOCHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.64, ALogP 7.12, HBA 2, HBD 3, PSA 65.12, QED 0.19
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: OMBCFZUVQAWPNO-QNEBEIHSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.64, ALogP 7.12, HBA 2, HBD 3, PSA 65.12, QED 0.19
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: YJVMJUDLMFBYFZ-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.66, ALogP 7.35, HBA 2, HBD 3, PSA 65.12, QED 0.18
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: LCQKHZYXPCLVBI-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 440.67, ALogP 7.57, HBA 2, HBD 3, PSA 65.12, QED 0.17
Compound (SMILES): O=C(CCCCC1CCSS1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: ANAYYVXDULHHDL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.54, ALogP 4.25, HBA 4, HBD 3, PSA 65.12, QED 0.48
Compound (SMILES): CCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: RNYSECALLZNZML-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 344.5, ALogP 5.06, HBA 2, HBD 3, PSA 65.12, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MOQBGJJXYJJJFQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 358.53, ALogP 5.45, HBA 2, HBD 3, PSA 65.12, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: QQBDEDWKRBGEJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 364.49, ALogP 4.73, HBA 2, HBD 3, PSA 65.12, QED 0.46
Compound (SMILES): O=C(CCCCCCCc1ccccc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: WOBPQMHJUJMRCY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 378.52, ALogP 5.12, HBA 2, HBD 3, PSA 65.12, QED 0.41
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: DEHYSEZIPYXONN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 392.54, ALogP 5.51, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): CCCCCc1cccc(CC(=O)NCCc2c[nH]c3ccc(O)cc23)c1
InChIKey: QHOQQQALRIPHRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 364.49, ALogP 4.51, HBA 2, HBD 3, PSA 65.12, QED 0.49
Compound (SMILES): CCC(C)(C)Nc1c(C#N)cnc2cnc(NCc3cccnc3)cc12
InChIKey: DOJQARQXHOCGLK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase autophosphorylation in A431 cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 346.44, ALogP 4.11, HBA 6, HBD 2, PSA 86.52, QED 0.7
Compound (SMILES): O=C(Cc1cccc(-c2ccccc2)c1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: HDZNSBAISQLELX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 370.45, ALogP 4.44, HBA 2, HBD 3, PSA 65.12, QED 0.47
Compound (SMILES): CCCCCc1cccc(-c2cccc(CCCC(=O)NCCc3c[nH]c4ccc(O)cc34)c2)c1
InChIKey: HPQSPNUNSDIZNW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.64, ALogP 6.95, HBA 2, HBD 3, PSA 65.12, QED 0.2
Compound (SMILES): CCCCCc1ccc2ccc(CCCC(=O)NCCc3c[nH]c4ccc(O)cc34)cc2c1
InChIKey: CNZGCCOPOFWOGL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.6, ALogP 6.44, HBA 2, HBD 3, PSA 65.12, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1
InChIKey: BSDCXXMEVRPTGD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.48, ALogP 4.21, HBA 2, HBD 4, PSA 77.15, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LDJSYAUKRKXILX-FYYLOGMGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.62, ALogP 3.26, HBA 5, HBD 2, PSA 103.33, QED 0.56
Compound (SMILES): O=C1NC[C@H](c2ccccc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: QLDGTBFTXTWRGN-IEBWSBKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 448.53, ALogP 2.13, HBA 5, HBD 3, PSA 112.12, QED 0.57
Compound (SMILES): CCCCCc1cccc(NC(=O)NCCc2c[nH]c3ccc(O)cc23)c1
InChIKey: OVRRQDJUGUGMAT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.48, ALogP 4.97, HBA 2, HBD 4, PSA 77.15, QED 0.43
Compound (SMILES): O=C1NCC(c2ccc(O)cc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: VBVQWORFXCWYDA-LRTDYKAYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 464.53, ALogP 1.84, HBA 6, HBD 4, PSA 132.35, QED 0.47
Compound (SMILES): O=C(NCCc1ccccc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: XYUSEFZYZNUSRG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.4, ALogP 2.96, HBA 2, HBD 4, PSA 77.15, QED 0.56
Compound (SMILES): O=C1NCC(c2ccccn2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: DFQNEGLXPXMOFS-KPMSDPLLSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 449.52, ALogP 1.53, HBA 6, HBD 3, PSA 125.01, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: KNUZJTQBARBXMK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.84, ALogP 3.61, HBA 2, HBD 4, PSA 77.15, QED 0.54
Compound (SMILES): O=C1NCC(c2cccnc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: GGUVJLLXBQWSCH-UHUGOGIASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 449.52, ALogP 1.53, HBA 6, HBD 3, PSA 125.01, QED 0.56
Compound (SMILES): O=C1NCC(c2ccsc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SQGMZUYNMBXPCG-FBMWCMRBSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 454.56, ALogP 2.2, HBA 6, HBD 3, PSA 112.12, QED 0.56
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Nc1cccc(-c2ccccc2)c1
InChIKey: QOCJWZDOWRRCEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 371.44, ALogP 4.9, HBA 2, HBD 4, PSA 77.15, QED 0.4
Compound (SMILES): O=C(NCCc1ccc(-c2ccccc2)cc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: LGIBONZOJNLYMQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.49, ALogP 4.62, HBA 2, HBD 4, PSA 77.15, QED 0.37
Compound (SMILES): COc1ccccc1C1CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)NC1
InChIKey: MHDQYCFTKWLOFC-LRTDYKAYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.55, ALogP 2.14, HBA 6, HBD 3, PSA 121.35, QED 0.53
Compound (SMILES): O=C(NCCc1ccc(Oc2ccccc2)cc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: DUURBSGUCCFYIB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.49, ALogP 4.75, HBA 3, HBD 4, PSA 86.38, QED 0.33
Compound (SMILES): Cc1ccc(C2CC[C@@H](NC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)C(=O)NC2)cc1
InChIKey: PIQUKGNTPLBCHF-ROPPNANJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.55, ALogP 2.44, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): CC(C)C1CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)NC1
InChIKey: VEHSPEHQVKZXJV-BZSJEYESSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 414.51, ALogP 1.62, HBA 5, HBD 3, PSA 112.12, QED 0.71
Compound (SMILES): O=C1NCC(Cc2ccccc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: AKEVIWRLWQZPHU-ROPPNANJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 462.55, ALogP 2.21, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): O=C1NCC(c2ccccc2F)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LLKYZEVAQYETNP-XCWJXAQQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.52, ALogP 2.27, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): O=C1NCC(c2cccc(F)c2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: FLWCBOSXEQHPKS-LRTDYKAYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 466.52, ALogP 2.27, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): O=C1NC[C@H](c2ccccc2F)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LLKYZEVAQYETNP-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.52, ALogP 2.27, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: IMSLJIUGZXXBQE-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.7, ALogP 8.29, HBA 3, HBD 3, PSA 74.35, QED 0.14
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCCOC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: NTLRPWRFUMVSJV-PDBXOOCHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.67, ALogP 7.73, HBA 3, HBD 3, PSA 74.35, QED 0.16
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCOC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: XLDRFZQJNBBTGL-QNEBEIHSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.67, ALogP 7.73, HBA 3, HBD 3, PSA 74.35, QED 0.16
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: XACJXDNZWIICFZ-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.68, ALogP 7.96, HBA 3, HBD 3, PSA 74.35, QED 0.15
Compound (SMILES): CCCCCc1cccc(OC(=O)NCCc2c[nH]c3ccc(O)cc23)c1
InChIKey: QGJUJJGMTQTLQQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 366.46, ALogP 4.94, HBA 3, HBD 3, PSA 74.35, QED 0.49
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1cccc(-c2ccccc2)c1
InChIKey: FQAMJVSKMMVDOK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.42, ALogP 4.87, HBA 3, HBD 3, PSA 74.35, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)NCCc2c[nH]c3ccc(O)cc23)c1
InChIKey: CEJTUXZGAJHLKB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.43, ALogP 4.5, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1
InChIKey: HNHLMQTUGBZYKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 352.43, ALogP 4.5, HBA 3, HBD 3, PSA 74.35, QED 0.65