lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: LQPGASJGMFSFJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.49, ALogP 5.69, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): OC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)C1
InChIKey: LIROUCJHJSDZPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 396.71, ALogP 4.25, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): OC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: KGIIBFMVNOITPP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 410.74, ALogP 4.64, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(C)(C)C(=O)O)cc2O)c1
InChIKey: PWIPXOFDSUFNJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 4.04, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nnnn1CCc1ccncc1
InChIKey: FEWMFGPKLALZPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 378.31, ALogP 2.46, HBA 7, HBD 1, PSA 94.82, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2nnnn2CCc2ccncc2)cc1
InChIKey: CUSDBFVJPPIHLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.43, ALogP 2.86, HBA 6, HBD 1, PSA 85.59, QED 0.76
Compound (SMILES): OC1CCCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)C1
InChIKey: FWIUHLWLODRVDP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.74, ALogP 4.64, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1nnnn1CCc1ccncc1
InChIKey: XRWIVYMHRAOULG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.76, ALogP 3.24, HBA 6, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(C)(C)CCCCC(=O)O)cc2O)c1
InChIKey: OFDXMJFVMFOXTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.46, ALogP 5.6, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CCOC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: XNBJPXOJYKURSF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.79, ALogP 5.68, HBA 3, HBD 0, PSA 21.7, QED 0.55
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(C)(C)CO)cc2O)c1
InChIKey: MSSSTARAYFRCHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 270.37, ALogP 3.95, HBA 2, HBD 2, PSA 40.46, QED 0.89
Compound (SMILES): FC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: ZXDPSDQILHPHKU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 412.73, ALogP 5.62, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): NC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: YUTVMUJGADQCQJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 409.76, ALogP 4.6, HBA 3, HBD 1, PSA 38.49, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(C)(C)CCCO)cc2O)c1
InChIKey: LSIFOXOHYXFJLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.43, ALogP 4.73, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CCNC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: YLJRIZHVEIYVDX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 437.81, ALogP 5.26, HBA 3, HBD 1, PSA 24.5, QED 0.64
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(C)(C)CCCCCO)cc2O)c1
InChIKey: KBUXHQXGHLRKGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 326.48, ALogP 5.51, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CNC(=O)C(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: LAAONBCKIVBWHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 297.4, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.91
Compound (SMILES): CC(=O)NC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: LQKZXIBWLKCNBR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 451.79, ALogP 4.78, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CNC(=O)CCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: KOOWOHRTUITIEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.45, ALogP 4.48, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): COC(=O)NC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: AYIBIKRCBZSMCC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.79, ALogP 5, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): CNC(=O)CCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: AOKBDJJFRJTNHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 353.51, ALogP 5.26, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): NCC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: CZLPVTHTAMFNKP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.78, ALogP 4.85, HBA 3, HBD 1, PSA 38.49, QED 0.72
Compound (SMILES): Clc1ccc(COc2ccc(Br)cc2CN2CCC(N3CCNCC3)CC2)cc1
InChIKey: UTGUYHARYZFXKR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 478.86, ALogP 4.55, HBA 4, HBD 1, PSA 27.74, QED 0.66
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2c(C)cccc2C)c(O)c1
InChIKey: ZQPMCNQIPGKBNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 324.51, ALogP 6.92, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)ccc2C)c(O)c1
InChIKey: JXNJMTHLHFQGCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 324.51, ALogP 6.92, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCOC(=O)C1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: DTYWUFKXIXTQLH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.8, ALogP 5.46, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccc(C)c2C)c(O)c1
InChIKey: XINMHXWZKADMAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 324.51, ALogP 6.92, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): O=C(O)C1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: ZBUQBWRLYSPOJF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 438.75, ALogP 4.98, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2ccc(C)c(C)c2)c(O)c1
InChIKey: LMEZPWVLGRGADY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.51, ALogP 6.92, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2ccccc2OC)c(O)c1
InChIKey: WXRCAYBWSXUGLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 326.48, ALogP 6.32, HBA 2, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): OC1(C(F)(F)F)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: WFSMTSDNZOMDND-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 478.74, ALogP 5.57, HBA 3, HBD 1, PSA 32.7, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccc(OC)c2OC)c(O)c1
InChIKey: UNAZCDOAHNJXRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.51, ALogP 6.32, HBA 3, HBD 1, PSA 38.69, QED 0.53
Compound (SMILES): OC1(c2ccc(Br)cc2)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: SLOFYNKFMWLYJA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 565.73, ALogP 6.93, HBA 3, HBD 1, PSA 32.7, QED 0.35
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccc(OC)c2)c(O)c1
InChIKey: XKFBIUKAHKJONV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 326.48, ALogP 6.32, HBA 2, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): NCC1(O)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: SWFXUXPWVKGLTC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 439.78, ALogP 3.97, HBA 4, HBD 2, PSA 58.72, QED 0.71
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: WLPATBCIJAUBDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.51, ALogP 6.32, HBA 3, HBD 1, PSA 38.69, QED 0.53
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2ccccc2N)c(O)c1
InChIKey: QCCUOHALIFFEGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 311.47, ALogP 5.89, HBA 2, HBD 2, PSA 46.25, QED 0.49
Compound (SMILES): OC1CCN(CC2(O)CCN(Cc3cc(Br)ccc3OCc3ccc(Cl)cc3)CC2)CC1
InChIKey: HATILNDJUSATOS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 523.9, ALogP 4.47, HBA 5, HBD 2, PSA 56.17, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccc(N)c2)c(O)c1
InChIKey: GWRWPRMABCQODZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 311.47, ALogP 5.89, HBA 2, HBD 2, PSA 46.25, QED 0.49
Compound (SMILES): CN1CCN(CC2(O)CCN(Cc3cc(Br)ccc3OCc3ccc(Cl)cc3)CC2)CC1
InChIKey: IXZZXWDPIMSXSX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 522.92, ALogP 4.26, HBA 5, HBD 1, PSA 39.18, QED 0.59
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2ccc(N)cc2)c(O)c1
InChIKey: SDBAMIYHTMYHHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 311.47, ALogP 5.89, HBA 2, HBD 2, PSA 46.25, QED 0.49
Compound (SMILES): O=C(NCC1(O)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1
InChIKey: JXUFFSVTTKFZEJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 576.89, ALogP 5.97, HBA 4, HBD 3, PSA 73.83, QED 0.31
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccc(C#N)c2)c(O)c1
InChIKey: KORIJNDQHZIIMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 321.46, ALogP 6.18, HBA 2, HBD 1, PSA 44.02, QED 0.62
Compound (SMILES): O=C(NCC1(O)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1)Nc1c(F)cccc1F
InChIKey: SOCODJVQCMYULP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 594.88, ALogP 6.11, HBA 4, HBD 3, PSA 73.83, QED 0.29
Compound (SMILES): O=C(NCC1(O)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1)Nc1c(Cl)cccc1Cl
InChIKey: SCKBACCQEVZMLT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 627.79, ALogP 7.14, HBA 4, HBD 3, PSA 73.83, QED 0.25
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2ccc(C#N)cc2)c(O)c1
InChIKey: VCLQHVSMWNAQAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 321.46, ALogP 6.18, HBA 2, HBD 1, PSA 44.02, QED 0.62
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccc(C(=O)O)c2)c(O)c1
InChIKey: BSCVBLAAUQIHKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.46, ALogP 6.01, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): O=C(NCC1(O)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: VKWCQDVRWAFFKO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 662.24, ALogP 7.79, HBA 4, HBD 3, PSA 73.83, QED 0.23
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccnc2)c(O)c1
InChIKey: OYBDWAVFBKZYIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 297.44, ALogP 5.7, HBA 2, HBD 1, PSA 33.12, QED 0.66
Compound (SMILES): Cc1cc(Br)cc(C)c1NC(=O)NCC1(O)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: ULIOLEOZQSNLLB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 665.85, ALogP 7.21, HBA 4, HBD 3, PSA 73.83, QED 0.24
Compound (SMILES): Cc1cc(C)c(NC(=O)NCC2(O)CCN(Cc3cc(Br)ccc3OCc3ccc(Cl)cc3)CC2)c(C)c1
InChIKey: UKVXOWSYJCCNAA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 600.99, ALogP 6.76, HBA 4, HBD 3, PSA 73.83, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(OC)c1
InChIKey: DFADCSLRGAABGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 338.54, ALogP 7.23, HBA 1, HBD 0, PSA 9.23, QED 0.46
Compound (SMILES): Cc1cccc(C)c1NC(=O)NCC1(O)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: KCGQWTAZKYLWJH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 586.96, ALogP 6.45, HBA 4, HBD 3, PSA 73.83, QED 0.28
Compound (SMILES): CCc1cccc(CC)c1NC(=O)NCC1(O)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: INAMAZLKOGOTJO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 615.01, ALogP 6.95, HBA 4, HBD 3, PSA 73.83, QED 0.23
Compound (SMILES): CC(C)NCc1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: AYHWAUANUSCCAH-FQEVSTJZSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 480.59, ALogP 6.27, HBA 6, HBD 2, PSA 67.14, QED 0.27
Compound (SMILES): CCN(C)Cc1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: FYJHCKNLDPDGKC-FQEVSTJZSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 480.59, ALogP 6.22, HBA 6, HBD 1, PSA 58.35, QED 0.29
Compound (SMILES): CC(C)N(C)Cc1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: QCQYNGRBBRXDCO-NRFANRHFSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 494.62, ALogP 6.61, HBA 6, HBD 1, PSA 58.35, QED 0.26
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)CCO)ccn23)n1)c1ccccc1
InChIKey: OWPJUFRFPZDUQE-FQEVSTJZSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 496.59, ALogP 5.19, HBA 7, HBD 2, PSA 78.58, QED 0.29
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(N)c1
InChIKey: FEKVZTHBMWTSGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.52, ALogP 6.8, HBA 1, HBD 1, PSA 26.02, QED 0.44
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(O)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: TVVGEQBGMZKVKU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 643.07, ALogP 8.08, HBA 4, HBD 3, PSA 73.83, QED 0.21
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C(CO)CO)ccn23)n1)c1ccccc1
InChIKey: VQXOFAOBAUOSMQ-FQEVSTJZSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 526.62, ALogP 4.56, HBA 8, HBD 3, PSA 98.81, QED 0.25
Compound (SMILES): COc1cccc(OC)c1NC(=O)NCC1(O)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: SHOPLBXNUOLWBL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 618.96, ALogP 5.85, HBA 6, HBD 3, PSA 92.29, QED 0.26
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(C(=O)OC)c1
InChIKey: ATQBEVHJBCBHCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.55, ALogP 7.01, HBA 2, HBD 0, PSA 26.3, QED 0.37
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)CC4CCCO4)ccn23)n1)c1ccccc1
InChIKey: GTWJLVCVJTUVNI-YMQLSTQVSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 536.66, ALogP 6.38, HBA 7, HBD 1, PSA 67.58, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(C(N)=O)c1
InChIKey: LNMXFLRYDCKUKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.53, ALogP 6.32, HBA 1, HBD 1, PSA 43.09, QED 0.56
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)CCN4CCC4)ccn23)n1)c1ccccc1
InChIKey: KRJQPVKMGUTYTM-QHCPKHFHSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 535.67, ALogP 5.91, HBA 7, HBD 1, PSA 61.59, QED 0.24
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)CCCN(C)C)ccn23)n1)c1ccccc1
InChIKey: WYKQRLAUQMWREL-QHCPKHFHSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 537.69, ALogP 6.15, HBA 7, HBD 1, PSA 61.59, QED 0.22
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(C(=O)O)c1
InChIKey: LWPHMYDSUBVSCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)CC(=O)N4CCC4)ccn23)n1)c1ccccc1
InChIKey: RPUUXZTVZUWVFM-QFIPXVFZSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 549.65, ALogP 5.43, HBA 7, HBD 1, PSA 78.66, QED 0.26
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)CC(=O)N4CCCC4)ccn23)n1)c1ccccc1
InChIKey: ALEDTLMWQKAHNP-QHCPKHFHSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 563.68, ALogP 5.82, HBA 7, HBD 1, PSA 78.66, QED 0.24
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)[C@@H](C)C(=O)N(C)C)ccn23)n1)c1ccccc1
InChIKey: QTRBCEDLRVZPSR-VXKWHMMOSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 551.67, ALogP 5.68, HBA 7, HBD 1, PSA 78.66, QED 0.25
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(CO)c1
InChIKey: VIUVURBDFPEWAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 338.54, ALogP 6.71, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)CCNS(C)(=O)=O)ccn23)n1)c1ccccc1
InChIKey: IBVGSNLFKCUCPR-NRFANRHFSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 573.7, ALogP 4.75, HBA 8, HBD 2, PSA 104.52, QED 0.24
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccn3c(-c4ccnc(N[C@@H](C)c5ccccc5)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: AJZCTCDERKJLAC-QHCPKHFHSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 579.68, ALogP 6.04, HBA 8, HBD 1, PSA 87.89, QED 0.24
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: NBZFVVOLZDEOTA-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 438.51, ALogP 5.4, HBA 6, HBD 1, PSA 58.35, QED 0.38
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(CN)c1
InChIKey: YUVZBCCANMFAPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.55, ALogP 6.68, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(C(=O)NC(C)C)c1
InChIKey: BASPSAYDSSJKCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.62, ALogP 7.36, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CCN(C)Cc1ccn2c(-c3ccnc(NCC(C)(C)C)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: SSEZZDCBYKEBDT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 446.57, ALogP 5.51, HBA 6, HBD 1, PSA 58.35, QED 0.41
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(COC(=O)CN2CCOCC2)c1
InChIKey: VHSKEFYYLMRWNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.68, ALogP 6.59, HBA 4, HBD 0, PSA 38.77, QED 0.28
Compound (SMILES): CC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN4CCC4)ccn23)n1
InChIKey: IMOMJOBUVKJFMX-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 444.56, ALogP 5.26, HBA 6, HBD 1, PSA 58.35, QED 0.44
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(CN2CCOCC2)c1
InChIKey: QDAVQSPQPFSTKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 407.64, ALogP 7.05, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): CC(C)N(C)Cc1ccn2c(-c3ccnc(NCC(C)(C)C)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: OFFYYPQMOPLLDI-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 460.6, ALogP 5.9, HBA 6, HBD 1, PSA 58.35, QED 0.37
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NC(C)(C)C)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: LKXXIAHMIXOBAL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 418.52, ALogP 4.87, HBA 6, HBD 1, PSA 58.35, QED 0.5
Compound (SMILES): CC(C)N(C)Cc1ccn2c(-c3ccnc(NC(C)(C)C)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: ZMYWIOYRNMDHLI-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 446.57, ALogP 5.65, HBA 6, HBD 1, PSA 58.35, QED 0.41
Compound (SMILES): CC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: WJGQPHCQDDVPTG-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 404.49, ALogP 4.48, HBA 6, HBD 1, PSA 58.35, QED 0.51
Compound (SMILES): CC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN4CCC4)ccn23)n1
InChIKey: ZIXXDGFTFFKQPK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 416.5, ALogP 4.62, HBA 6, HBD 1, PSA 58.35, QED 0.5
Compound (SMILES): CC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C(C)C)ccn23)n1
InChIKey: RJQCSMMLKFIZOH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Et-PKG
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 432.55, ALogP 5.26, HBA 6, HBD 1, PSA 58.35, QED 0.43
Compound (SMILES): Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1
InChIKey: BERLXWPRSBJFHO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 352.76, ALogP 4.02, HBA 6, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): CN(C(=O)c1ccnn1CCc1ccncc1)c1ccc(Cl)cc1
InChIKey: FPIUDGOEYQQEHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.81, ALogP 3.45, HBA 4, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3ccccc3-4)cc2)cc1
InChIKey: USVHEBGGLVYEMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 1373 nM (pChEMBL 5.860000133514404)
Descriptors: MW 324.38, ALogP 5.02, HBA 2, HBD 2, PSA 48.91, QED 0.48
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)CC1
InChIKey: LUPILVGGYPUAPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.56, ALogP 4.77, HBA 4, HBD 2, PSA 55.39, QED 0.43
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: GALUBKKRBHABCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 458.52, ALogP 5.35, HBA 4, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3cc(O)ccc3-4)cc2)cc1
InChIKey: YHNRFNJYCLUDHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 340.38, ALogP 4.73, HBA 3, HBD 3, PSA 69.14, QED 0.44
Compound (SMILES): OCc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: BOURELVCLKFSSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 354.41, ALogP 4.51, HBA 3, HBD 3, PSA 69.14, QED 0.45
Compound (SMILES): O=C(CNCc1ccncc1)Nc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: JQCBXYWDOULPSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 487.56, ALogP 5.14, HBA 5, HBD 4, PSA 102.93, QED 0.25
Compound (SMILES): O=C(CN[C@H]1CC[C@H](O)CC1)Nc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: LXIZQSJUPQDHKY-RZFKFIIISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 494.6, ALogP 4.85, HBA 5, HBD 5, PSA 110.27, QED 0.23
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnccc1Nc1nc(-c2cc(Br)ccc2F)nc2nccnc12
InChIKey: GZOYOEIHAGHGFM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 565.41, ALogP 3.87, HBA 8, HBD 2, PSA 125.89, QED 0.31
Compound (SMILES): CCCCNCC(=O)Nc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: WSQGUGYHRPLGBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 452.56, ALogP 5.35, HBA 4, HBD 4, PSA 90.04, QED 0.24
Compound (SMILES): O=C(CNCCO)Nc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: FKHFKEPLNJZRKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 440.5, ALogP 3.54, HBA 5, HBD 5, PSA 110.27, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc2c1Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: IGGPXJWLDAFOIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 381.44, ALogP 4.98, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): OCc1cccc2c1Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: UPYFAABHFADVIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 354.41, ALogP 4.51, HBA 3, HBD 3, PSA 69.14, QED 0.45
Compound (SMILES): CC(C)(C)CNCc1cccc2c1Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: BOGAXYYWCGPYOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 423.56, ALogP 6.16, HBA 3, HBD 3, PSA 60.94, QED 0.32
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1cccc2c1Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: BZBGEAGQFDVWJW-AQYVVDRMSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 5.05, HBA 4, HBD 4, PSA 98.24, QED 0.3
Compound (SMILES): O=C(NCc1ccccc1)c1cccc2c1Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: XMWAVSCSFFSYTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 5.95, HBA 3, HBD 3, PSA 78.01, QED 0.3
Compound (SMILES): OCc1ccc2c(c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
InChIKey: BERKODPQGRAHDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 354.41, ALogP 4.51, HBA 3, HBD 3, PSA 69.14, QED 0.45
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
InChIKey: ZZWJYCUEVXJKDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 409.53, ALogP 5.91, HBA 3, HBD 3, PSA 60.94, QED 0.35
Compound (SMILES): OCCNCc1ccc2c(c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
InChIKey: SFRGMDVTZLNFOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.48, ALogP 4.1, HBA 4, HBD 4, PSA 81.17, QED 0.33
Compound (SMILES): CN(C)CCNCc1ccc2c(c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
InChIKey: CRJUDBADHREOSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 424.55, ALogP 4.67, HBA 4, HBD 3, PSA 64.18, QED 0.33
Compound (SMILES): Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3ccc(CNCCN5CCCC5)cc3-4)cc2)cc1
InChIKey: PWYOAERBCUWSMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.59, ALogP 5.21, HBA 4, HBD 3, PSA 64.18, QED 0.3
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
InChIKey: MIPSYHDNPSQXBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.46, ALogP 3.74, HBA 4, HBD 4, PSA 98.24, QED 0.35
Compound (SMILES): CNC(=O)c1ccc2c(c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
InChIKey: BXFBPASIVPFGDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 381.44, ALogP 4.38, HBA 3, HBD 3, PSA 78.01, QED 0.43
Compound (SMILES): O=C(c1ccc2c(c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2)N1CCOCC1
InChIKey: UXYRNHHFBXIYRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 437.5, ALogP 4.49, HBA 4, HBD 2, PSA 78.45, QED 0.44
Compound (SMILES): Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3cccc(O)c3-4)cc2)cc1
InChIKey: JMIKQPGTRKVVTD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.38, ALogP 4.73, HBA 3, HBD 3, PSA 69.14, QED 0.44
Compound (SMILES): COc1cc2c(cc1C(=O)N1CCC(O)CC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: YNGBKULAMYEPRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 481.55, ALogP 4.63, HBA 5, HBD 3, PSA 98.68, QED 0.35
Compound (SMILES): COc1cc2c(cc1C(=O)N1CCN(C)CC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: LSBCHUAQXSUNOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 480.57, ALogP 4.42, HBA 5, HBD 2, PSA 81.69, QED 0.4
Compound (SMILES): COc1cc2c(cc1C(=O)NCCN1CCCC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: JNSQPYRIIJRZRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 494.6, ALogP 4.85, HBA 5, HBD 3, PSA 90.48, QED 0.3
Compound (SMILES): COc1cc2c(cc1C(=O)N[C@H]1CC[C@H](O)CC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: IASXXYCNPMNGHR-AFARHQOCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 495.58, ALogP 5.06, HBA 5, HBD 4, PSA 107.47, QED 0.27
Compound (SMILES): COc1cc2c(cc1C(=O)N1CCOCC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: GLKYCQWWBWPSDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 467.53, ALogP 4.5, HBA 5, HBD 2, PSA 87.68, QED 0.41
Compound (SMILES): COc1cc2c(cc1CNCCO)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: TXYXKQLGTOSEMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 427.5, ALogP 4.11, HBA 5, HBD 4, PSA 90.4, QED 0.29
Compound (SMILES): COc1cc2c(cc1CN1CCN(C)CC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: IDUMHDLKZNAXRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 466.59, ALogP 4.78, HBA 5, HBD 2, PSA 64.62, QED 0.39
Compound (SMILES): COc1cc2c(cc1CNCCN1CCCC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: CDACZKABGJCMSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 480.61, ALogP 5.21, HBA 5, HBD 3, PSA 73.41, QED 0.27
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CC[C@H](O)CC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: YNDLLIVIUMELFL-ALOJWSFFSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 481.6, ALogP 5.42, HBA 5, HBD 4, PSA 90.4, QED 0.26
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1Cc1c(F)cccc1F
InChIKey: YMOMBCSJYZNOLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit in vitro RNA-dependent DNA polymerase activity of reverse transcriptase
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 294.69, ALogP 3.31, HBA 2, HBD 1, PSA 37.79, QED 0.77
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: OUYKEKWOQYEPTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.76, ALogP 3.65, HBA 2, HBD 1, PSA 37.79, QED 0.77