lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CCC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: AFKBLOZTLRRCHH-MWTRTKDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.97, ALogP 5.82, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): COC(=O)N1CC=CC(=O)C1Cc1ccccc1
InChIKey: HJUOMKSJFMRTPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 245.28, ALogP 1.8, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: CKNOOIXBZFVOCF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.35, ALogP 2.88, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=C1C=CCN(S(=O)(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: ATIRPKRDWOUCGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 327.41, ALogP 2.43, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): COC(=O)CCC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: AFKBLOZTLRRCHH-HJPURHCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.97, ALogP 5.82, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): O=C[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: MRNWWQISTSVGSE-YJYMSZOUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.86, ALogP 4.68, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): CO[C@@H]1C(=O)CC(O)C[C@H]1OCc1ccccc1
InChIKey: QNWDVNARNWRTHV-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1CC(O)CC(=O)[C@H]1OCc1ccccc1
InChIKey: WDKFFJCRVIXYNZ-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1C(=O)C=CC[C@H]1OCc1ccccc1
InChIKey: SXTHGTCBVVQWGY-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1
InChIKey: KGCDPLUOCMBBAM-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: MRNWWQISTSVGSE-DJJJIMSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.86, ALogP 4.68, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): COC(=O)CCC[C@]1(C)CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: RPMAGSXCVXNPGV-RPWUZVMVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.99, ALogP 6.21, HBA 4, HBD 0, PSA 60.44, QED 0.44
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1OCc1ccccc1
InChIKey: DYTJVAAUNQMVGF-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1OCc1ccccc1
InChIKey: KUAHCCGAHBFAKU-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1O
InChIKey: PMBCCHNWYNJOCF-VDTYLAMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC(O)C1Cc1ccccc1
InChIKey: SFBIVCDKOUWRMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.39, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COC(=O)N1CCCC(O)C1Cc1ccccc1
InChIKey: POSDQRWCKDKZRZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.82, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C1CCCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: DCGIGTCUEYOURR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.39, ALogP 3.6, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): COC(=O)N1CCCC(=O)C1Cc1ccccc1
InChIKey: KMIPCSMBPYAYSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.03, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: BTLLJYHLUCNODD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.38, ALogP 3.38, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): COC(=O)N1CC=CC(=O)C1Cc1ccccc1
InChIKey: HJUOMKSJFMRTPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 245.28, ALogP 1.8, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: CKNOOIXBZFVOCF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.35, ALogP 2.88, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=C1C=CCN(S(=O)(=O)c2ccccc2)C1Cc1ccccc1
InChIKey: ATIRPKRDWOUCGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 327.41, ALogP 2.43, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CO[C@@H]1C(=O)CC(O)C[C@H]1OCc1ccccc1
InChIKey: QNWDVNARNWRTHV-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1CC(O)CC(=O)[C@H]1OCc1ccccc1
InChIKey: WDKFFJCRVIXYNZ-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1C(=O)C=CC[C@H]1OCc1ccccc1
InChIKey: SXTHGTCBVVQWGY-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1
InChIKey: KGCDPLUOCMBBAM-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1OCc1ccccc1
InChIKey: DYTJVAAUNQMVGF-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1OCc1ccccc1
InChIKey: KUAHCCGAHBFAKU-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1O
InChIKey: PMBCCHNWYNJOCF-VDTYLAMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC(O)C1Cc1ccccc1
InChIKey: SFBIVCDKOUWRMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.39, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COC(=O)N1CCCC(O)C1Cc1ccccc1
InChIKey: POSDQRWCKDKZRZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.82, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCCO
InChIKey: GLWULQDVZHSINV-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 420.56, ALogP 3.05, HBA 3, HBD 3, PSA 92.64, QED 0.49
Compound (SMILES): N#CCCN/C(N)=N\C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIKey: VFUAEAGDSUOPNB-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 429.57, ALogP 3.97, HBA 3, HBD 2, PSA 96.2, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cncc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: OHAWPPHSUKQECV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): Nc1n[nH]c2cncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: MNZGLNJCEGVMQR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): COc1cccc(CN(C)C(=O)[C@H]2OC(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)c1
InChIKey: KKROTUUCZBSSJW-PKTZIBPZSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 450.47, ALogP 4.27, HBA 5, HBD 1, PSA 79.31, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Cn3cccc(O)c3=O)cc2)cc1
InChIKey: SMWUMKAFRZUPSV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.41, ALogP 2.66, HBA 6, HBD 1, PSA 85.6, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)N3CCc4ccccc4C3)OC(=O)N2c2cccc(F)c2)c(O)c1
InChIKey: NUUVMCGBRLJKAS-RPWUZVMVSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 462.48, ALogP 4.19, HBA 5, HBD 1, PSA 79.31, QED 0.63
Compound (SMILES): O=c1c(O)cccn1CS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: GLZLLWJIHUOGHO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 391.83, ALogP 3.43, HBA 6, HBD 1, PSA 85.6, QED 0.72
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
InChIKey: JUVLUOYDHJEJIQ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 5 mins
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 344.44, ALogP 4.45, HBA 3, HBD 0, PSA 51.21, QED 0.46
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)Cn3cccc(O)c3=O)cc2)cc1
InChIKey: GWAXDFHSCOMEEA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 387.41, ALogP 2.79, HBA 7, HBD 1, PSA 94.83, QED 0.7
Compound (SMILES): CNC(=O)O[C@H](C[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)N1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: VFFNPYOBHDRIJA-LJFZDNNRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 538.63, ALogP 3.55, HBA 8, HBD 3, PSA 126.3, QED 0.38
Compound (SMILES): CC(C)C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: LVNMVTRHDJLKCU-RMUDUWAUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 523.66, ALogP 4.22, HBA 7, HBD 3, PSA 108.2, QED 0.37
Compound (SMILES): C[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: UQBFRDAXMOLPES-MJGOQNOKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 479.56, ALogP 3.4, HBA 6, HBD 2, PSA 105.04, QED 0.54
Compound (SMILES): C[C@@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: UQBFRDAXMOLPES-HKUYNNGSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.56, ALogP 3.4, HBA 6, HBD 2, PSA 105.04, QED 0.54
Compound (SMILES): CCC[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2nnnn2C)cc(C(C)(C)O)c1
InChIKey: RECBRJKCPMUFRD-BKMJKUGQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 551.71, ALogP 4.88, HBA 7, HBD 3, PSA 108.2, QED 0.31
Compound (SMILES): CN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: XTNITBVIVBRMHV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 277.8, ALogP 2.74, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CN1CCC(N(C)Cc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIKey: BLKWYBIBFDPURB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human DLD1 cells after 1 hr
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 297.79, ALogP 2.77, HBA 4, HBD 0, PSA 49.62, QED 0.63
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: QUZXTJYADOYRDB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 413.95, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1
InChIKey: ZRHGDWMRFCDZHY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 379.5, ALogP 3.51, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CN1CCC[C@H]1Cc1cc2cccnc2[nH]1
InChIKey: IUWFNLKNENWKCN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 215.3, ALogP 2.2, HBA 2, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(Cc2ccncc2)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: QLGNZVONZITDQZ-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 602.63, ALogP 7.82, HBA 5, HBD 0, PSA 60.25, QED 0.15
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(Cc2ccccn2)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: SBUOEDZNQBDAAC-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 602.63, ALogP 7.82, HBA 5, HBD 0, PSA 60.25, QED 0.15
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(-c2ccccc2)n1-c1ccc(C#N)cc1
InChIKey: LLWTUWIDJDSBAJ-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 652.71, ALogP 7.01, HBA 6, HBD 0, PSA 96.06, QED 0.16
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(OC)c1
InChIKey: DIKWOUATAGYMJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 409.53, ALogP 3.52, HBA 5, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): CN1CCC[C@@H]1Cc1cc2cccnc2[nH]1
InChIKey: IUWFNLKNENWKCN-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 2511 nM (pChEMBL 5.599999904632568)
Descriptors: MW 215.3, ALogP 2.2, HBA 2, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)CC)c1ccccc1
InChIKey: PBACNDIAGMYTTF-OPXQPRFUSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 870.15, ALogP 2.42, HBA 10, HBD 7, PSA 229.13, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: WWWXJGRJDHCVKW-IQDGWYCASA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 850.16, ALogP 2.09, HBA 10, HBD 7, PSA 229.13, QED 0.08
Compound (SMILES): CC1(C)CCCC(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1
InChIKey: QUHXCJJVSRXHCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.05, ALogP 3.87, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): NC(=O)COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: DEDWEDQNCVGJQP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 435.87, ALogP 3.86, HBA 7, HBD 2, PSA 112.25, QED 0.43
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1
InChIKey: GANMCBAUYLIAOL-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.39, ALogP 3.56, HBA 5, HBD 1, PSA 102.2, QED 0.57
Compound (SMILES): [O-][S+](c1ccccc1)c1ccc2nnnn2n1
InChIKey: JFSXSNSCPNFCDM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.27, ALogP 0.69, HBA 6, HBD 0, PSA 79.03, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3ccc(C)nc23)c([N+](=O)[O-])c1
InChIKey: FFFWFVRMWPALDL-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.39, ALogP 3.26, HBA 6, HBD 1, PSA 111.43, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NTFMFANVPWIUGQ-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.56, ALogP 3.21, HBA 6, HBD 3, PSA 103.79, QED 0.36
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCCCO
InChIKey: CSKSXMSGBMJKQZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.58, ALogP 3.44, HBA 3, HBD 3, PSA 92.64, QED 0.35
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: SIICAQVADMFEDB-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 458.52, ALogP 2.29, HBA 6, HBD 3, PSA 103.79, QED 0.29
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCc2ccc(O)c(OC)c2)cc1
InChIKey: LAZRAJWJPCBIIB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 547.06, ALogP 5.61, HBA 5, HBD 3, PSA 111.1, QED 0.18
Compound (SMILES): N#CCCCN/C(N)=N\C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIKey: SBURTOXJOBDAJO-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 443.6, ALogP 4.36, HBA 3, HBD 2, PSA 96.2, QED 0.38
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4[nH]nc(N)c34)cc2)c1
InChIKey: BDPBZUHWAVABDM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)N(C)Cc3ccc(F)cc3)OC(=O)N2c2cccc(F)c2)c(O)c1
InChIKey: CLCPHEJFIKWIHH-PKTZIBPZSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.46, ALogP 4.4, HBA 5, HBD 1, PSA 79.31, QED 0.58
Compound (SMILES): O=C(NC[C@H]1OC(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1
InChIKey: HMTTWPQXSLGNRG-NHCUHLMSSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.4, ALogP 4.17, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@H]1OC(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: MPWWRVHVLPFXOF-YADHBBJMSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.43, ALogP 4.4, HBA 4, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)Cn3cccc(O)c3=O)cc2)cc1
InChIKey: AIMZNBMNWSVLMC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 371.41, ALogP 3.09, HBA 6, HBD 1, PSA 85.6, QED 0.74
Compound (SMILES): O=c1c(O)cccn1CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: CDYLCTGLLNQEQF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 441.38, ALogP 3.68, HBA 7, HBD 1, PSA 94.83, QED 0.63
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)Cc3cccn(O)c3=O)cc2)cc1
InChIKey: WKRVNRRBAKSSCD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 387.41, ALogP 2.86, HBA 7, HBD 1, PSA 94.83, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2cccc(O)c2=O)cc1
InChIKey: SCABKVASOUSOGA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 279.32, ALogP 1.29, HBA 5, HBD 1, PSA 76.37, QED 0.92
Compound (SMILES): CCCCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
InChIKey: QTDVUUSBCIIYIV-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 5 mins
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 316.38, ALogP 3.67, HBA 3, HBD 0, PSA 51.21, QED 0.55
Compound (SMILES): CCCCCCCCCCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: HIQQJIUOQKSANW-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 5 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.44, ALogP 4.79, HBA 2, HBD 0, PSA 40.13, QED 0.36
Compound (SMILES): CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
InChIKey: LGBYSBJDEXOENJ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant carboxylesterase 2 after 15 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 288.33, ALogP 2.89, HBA 3, HBD 0, PSA 51.21, QED 0.61
Compound (SMILES): CC(C)[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: YXGHCLLTAXLPMG-KSNOWIBYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 509.63, ALogP 3.83, HBA 7, HBD 3, PSA 108.2, QED 0.4
Compound (SMILES): CCCCCCCCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: PWWCYKIIRMNUAY-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 5 mins
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 300.39, ALogP 4.01, HBA 2, HBD 0, PSA 40.13, QED 0.43
Compound (SMILES): CCOc1ccc(-n2ccnc2[C@@H](C)N(Cc2cccnc2)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: UMWAAOMLMZUYJB-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 526.53, ALogP 6.16, HBA 5, HBD 0, PSA 60.25, QED 0.25
Compound (SMILES): CCC[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: YVVCYGCCIFEDCL-QUURXOELSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 509.63, ALogP 3.97, HBA 7, HBD 3, PSA 108.2, QED 0.38
Compound (SMILES): CC[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2nnnn2C)cc(C(C)(C)O)c1
InChIKey: NQAYKLXCSBWKMD-SQJMNOBHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 537.68, ALogP 4.49, HBA 7, HBD 3, PSA 108.2, QED 0.35
Compound (SMILES): C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-n2cccn2)cc(-n2cccn2)c1
InChIKey: USWHNYCYCAKUDH-VWNXMTODSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 515.64, ALogP 5.05, HBA 6, HBD 2, PSA 80.01, QED 0.33
Compound (SMILES): O=C(NCCCN1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cc(-n2cccn2)cc(-n2cccn2)c1
InChIKey: MJKZXBYUDVUDPD-QHCPKHFHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 501.61, ALogP 4.66, HBA 6, HBD 2, PSA 80.01, QED 0.33
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(Cl)n1-c1ccc(C#N)cc1
InChIKey: UEGRFLJIJHRWCC-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 611.06, ALogP 6, HBA 6, HBD 0, PSA 96.06, QED 0.26
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: CVFUNUQUAWLUGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 415.97, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: RGPYWCVMPLKNBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 415.97, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(Cc2cccnc2)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: UPKPTKMVESKOMT-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 602.63, ALogP 7.82, HBA 5, HBD 0, PSA 60.25, QED 0.15
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(C#N)n1-c1ccc(C#N)cc1
InChIKey: MFWMSQGUQMPADM-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 601.63, ALogP 5.22, HBA 7, HBD 0, PSA 119.85, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)(F)F)cc1F
InChIKey: HQBKNOVBQHARIK-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 561.28, ALogP 6.13, HBA 3, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c2ccccc2)C(C)(C)C)CSC1(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: NKUPZVDSSLCOPP-RBYPWZAZSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 867.08, ALogP 0.93, HBA 10, HBD 8, PSA 272.22, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)CC)C(C)(C)C
InChIKey: ROPROKZBNNSBKA-UVHCWFIHSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 850.16, ALogP 2.09, HBA 10, HBD 7, PSA 229.13, QED 0.1
Compound (SMILES): O=C(NC1CC1)c1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DJMKOSVGYADADE-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.98, ALogP 3.34, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CC1(C)CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UJHRYCHNFLBUEJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): Cc1ccc2ccc3c(c2n1)NS(=O)(=O)c1ccc(O)cc1-3
InChIKey: YXCQOKDIVHUISG-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.35, ALogP 3.03, HBA 4, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): COc1ccc2c(c1)-c1ccc3ccc(C)nc3c1NS2(=O)=O
InChIKey: CJMJVNINRKQIFC-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 326.38, ALogP 3.33, HBA 4, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): Cc1ccc2ccc3c(c2n1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1-3
InChIKey: MXKZFNJSAXLWNC-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.35, ALogP 4.34, HBA 3, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): C=C(C)CN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: JJARNQDLIPGYKD-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 474.56, ALogP 3.23, HBA 6, HBD 3, PSA 103.79, QED 0.26
Compound (SMILES): COc1cc2ccc(C)nc2c2c1-c1cc(C)ccc1S(=O)(=O)N2
InChIKey: UXHUBTDSTIIYHF-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.4, ALogP 3.64, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2n1
InChIKey: MZDNYCYPYVLIBI-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.36, ALogP 4.27, HBA 5, HBD 1, PSA 102.2, QED 0.51
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c2ncccc2c1
InChIKey: RPEDBQBZXNEPMD-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 373.39, ALogP 3.26, HBA 6, HBD 1, PSA 111.43, QED 0.54
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCc2ccco2)cc1
InChIKey: XCQIQYJMELHHDM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 490.99, ALogP 5.49, HBA 4, HBD 2, PSA 94.78, QED 0.24
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCc2ccc(F)c(F)c2F)cc1
InChIKey: BVZZQNZVAJXFFB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 555, ALogP 6.31, HBA 3, HBD 2, PSA 81.64, QED 0.14
Compound (SMILES): Nc1n[nH]c2cncc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: YWVKJQMEFHIQDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.82, ALogP 4.5, HBA 4, HBD 4, PSA 108.72, QED 0.42
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCc2cccs2)cc1
InChIKey: JEDRXQCLZUSTOS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 507.06, ALogP 5.96, HBA 4, HBD 2, PSA 81.64, QED 0.22
Compound (SMILES): O=C(NCc1ccc(F)cc1)[C@H]1OC(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: PVWVHFCIONOZLH-RTWAWAEBSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 424.4, ALogP 4.05, HBA 4, HBD 2, PSA 78.87, QED 0.65
Compound (SMILES): O=C1O[C@H]([C@H](O)CNc2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: BQMHXQSDUOCCDL-YPAWHYETSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 426.42, ALogP 4.21, HBA 5, HBD 3, PSA 82.03, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2cccn(O)c2=O)cc1
InChIKey: XITKJDIGEPUHLE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.32, ALogP 1.07, HBA 6, HBD 1, PSA 85.6, QED 0.85
Compound (SMILES): CCCCCCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: WVDSELHSQAACKS-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant carboxylesterase 2 after 15 mins
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 272.33, ALogP 3.23, HBA 2, HBD 0, PSA 40.13, QED 0.48
Compound (SMILES): CCC(CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-ZEQKJWHPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Effect on VDR transcriptional activity in human osteosarcoma cells
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CCCCCCCCCCSCC(=O)C(F)(F)F
InChIKey: PGAJDYUDVRIKCP-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 5 mins
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 284.39, ALogP 4.99, HBA 2, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CCCCCCCCCCCCSCC(=O)C(F)(F)F
InChIKey: NACMLRDTSWENRZ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 5 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 312.44, ALogP 5.77, HBA 2, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): CCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: MFTBLUCHUFLEGX-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 5 mins
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 216.22, ALogP 1.67, HBA 2, HBD 0, PSA 40.13, QED 0.66
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: NXSAJAWQRXMZIP-NQIIRXRSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 507.61, ALogP 4.07, HBA 7, HBD 2, PSA 105.04, QED 0.42
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: WMCUXVITTPCZQN-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 604.6, ALogP 6.67, HBA 6, HBD 0, PSA 77.32, QED 0.18
Compound (SMILES): CC[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: HTZBCHVAMWNYJY-BPUDTRNYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 495.6, ALogP 3.58, HBA 7, HBD 3, PSA 108.2, QED 0.42
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: YMMAHNYFXNAREN-AVRDEDQJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 467.59, ALogP 5.09, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: DTGQAURGKWOQAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.41, ALogP 5.06, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(C(F)F)n1-c1ccc(C#N)cc1
InChIKey: GZHSMWZVVOFMBP-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 626.62, ALogP 6.28, HBA 6, HBD 0, PSA 96.06, QED 0.23
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(C(F)(F)F)n1-c1ccc(C#N)cc1
InChIKey: YKOJTKQYNJXPJF-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 644.61, ALogP 6.37, HBA 6, HBD 0, PSA 96.06, QED 0.24
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
InChIKey: KYHYNSQLYDXSNK-MXWGZHRFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 607.7, ALogP 4.04, HBA 6, HBD 3, PSA 100.13, QED 0.3
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: FSAUBGQRVAOUAE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 427.61, ALogP 4.48, HBA 5, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(Cl)c2OC(CF)CF)cc1F
InChIKey: UBRCPPWCZRZUQV-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 557.32, ALogP 5.87, HBA 3, HBD 2, PSA 67.43, QED 0.38