lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)OC1c1ccc(Cl)cc1
InChIKey: PXQWXUUWUNHOMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay
Measurement: IC50 = 220.61 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.64, ALogP 4.34, HBA 3, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): COc1ccc(C2OC(c3ccccc3)=NN2C(C)=O)cc1
InChIKey: NKZWLJVWLPEUEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 296.33, ALogP 2.93, HBA 4, HBD 0, PSA 51.13, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)OC1c1ccc(F)cc1
InChIKey: UJHVBAGIGONDLB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 284.29, ALogP 3.06, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)OC1c1ccc(C)cc1
InChIKey: OSZYXXHSBGAVEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay
Measurement: IC50 = 19360 nM (pChEMBL 4.710000038146973)
Descriptors: MW 280.33, ALogP 3.23, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)cc1
InChIKey: PSHBUTZBGIGSHH-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay
Measurement: IC50 = 100.64 nM (pChEMBL 7)
Descriptors: MW 335.19, ALogP 4.23, HBA 3, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)O[C@@H]1c1ccc(Cl)cc1
InChIKey: PXQWXUUWUNHOMH-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay
Measurement: IC50 = 82.54 nM (pChEMBL 7.079999923706055)
Descriptors: MW 379.64, ALogP 4.34, HBA 3, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)O[C@@H]1c1ccc(C)cc1
InChIKey: OSZYXXHSBGAVEE-QGZVFWFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine substrate by Amplex Red MAO assay
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 280.33, ALogP 3.23, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cccs2)[C@@H](O)[C@H](O)C1
InChIKey: WVCLOPJCJZRGSN-ZOFUNIGCSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 256.28, ALogP 0.07, HBA 5, HBD 4, PSA 97.99, QED 0.6
Compound (SMILES): O=C(O)[C@]1(O)C=C(/C=C/COc2ccc(F)cc2)[C@@H](O)[C@H](O)C1
InChIKey: XOSLAWHUCVDCJK-IOFCFPLSSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.3, ALogP 0.63, HBA 5, HBD 4, PSA 107.22, QED 0.63
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3ccccc3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: FLIDIIDIPNIAQH-NFAWXSAZSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: Competitive reversible inhibition of Strepotomyces coelicolor type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 317.3, ALogP -0.41, HBA 7, HBD 4, PSA 128.7, QED 0.61
Compound (SMILES): O=C([O-])[C@]1(O)C=C(OCc2cc3ccc(Cl)cc3s2)[C@@H](O)[C@H](O)C1.[Na+]
InChIKey: WIHAZPADHQBQSS-YMOADCPFSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 370.81, ALogP 1.9, HBA 6, HBD 4, PSA 107.22, QED 0.65
Compound (SMILES): O=C([O-])[C@]1(O)C=C(OCc2ccc3ccccc3c2)[C@@H](O)[C@H](O)C1.[Na+]
InChIKey: ZDKLAUOSELNQLR-RLOSDUHESA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 330.34, ALogP 1.18, HBA 5, HBD 4, PSA 107.22, QED 0.67
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccccc3s2)=C1Cc1cc2ccccc2s1.[Na+]
InChIKey: HHEURLRNPYUJGT-DCTXAINWSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.58, ALogP 4.07, HBA 7, HBD 4, PSA 107.22, QED 0.33
Compound (SMILES): Cc1ccc2sc(COC3=C(Cc4cc5cc(C)ccc5s4)[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]3O)cc2c1.[Na+]
InChIKey: DANBJVULHWQWEO-SCDOXDKZSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 510.63, ALogP 4.69, HBA 7, HBD 4, PSA 107.22, QED 0.3
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccc(Cl)cc3s2)=C1Cc1cc2ccc(Cl)cc2s1.[Na+]
InChIKey: SSKYEXDDYLAVPW-DCTXAINWSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 551.47, ALogP 5.38, HBA 7, HBD 4, PSA 107.22, QED 0.26
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3sccc3c2)=C1Cc1ccc2sccc2c1.[Na+]
InChIKey: ZUWXZTJDMFMDRG-DCTXAINWSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 482.58, ALogP 4.07, HBA 7, HBD 4, PSA 107.22, QED 0.33
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3ccccc3c2)=C1Cc1ccc2ccccc2c1.[Na+]
InChIKey: ROVNGCLRNGFXEC-DDLJGEAHSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 470.52, ALogP 3.95, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cccs2)=C1Cc1cccs1.[Na+]
InChIKey: CFGWETSGSZVRKQ-SLINCCQESA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 382.46, ALogP 1.76, HBA 7, HBD 4, PSA 107.22, QED 0.61
Compound (SMILES): C=CCC1=C(OCc2cc3ccccc3s2)[C@@H](O)[C@H](O)C[C@]1(O)C(=O)[O-].[Na+]
InChIKey: LNMHBYSSVCBMFO-BSLPGFAVSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 376.43, ALogP 2.19, HBA 6, HBD 4, PSA 107.22, QED 0.58
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccccc3s2)=C1Cc1cccs1.[Na+]
InChIKey: CAEAXSWCSFHRKG-ZZBFITHQSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.52, ALogP 2.92, HBA 7, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): Cc1ccc2sc(CC3=C(OCc4cccs4)[C@@H](O)[C@H](O)C[C@]3(O)C(=O)[O-])cc2c1.[Na+]
InChIKey: ZMWORTFUKCQSJP-FVJIEKSSSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 446.55, ALogP 3.23, HBA 7, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cccs2)=C1Cc1ccc2sccc2c1.[Na+]
InChIKey: KLLDWTLXBYYGKU-ZZBFITHQSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive inhibition of Mycobacterium tuberculosis DHQ2
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.52, ALogP 2.92, HBA 7, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(C#N)c1
InChIKey: IGHCWRBEVYPRSJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.66, ALogP 4.66, HBA 5, HBD 1, PSA 79.68, QED 0.52
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIKey: YZHANOLSVMMWSV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.64, ALogP 4.93, HBA 4, HBD 1, PSA 55.89, QED 0.52
Compound (SMILES): CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIKey: OVUNRYUVDVWTTE-JGCGQSQUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 565.69, ALogP 5.87, HBA 5, HBD 1, PSA 68.78, QED 0.27
Compound (SMILES): CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIKey: OVUNRYUVDVWTTE-YTTGMZPUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 565.69, ALogP 5.87, HBA 5, HBD 1, PSA 68.78, QED 0.27
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: VTAUALAGSKPTHG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.48, ALogP 4.7, HBA 6, HBD 1, PSA 93.38, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nnc(-c3ccc4ccccc4n3)o2)CC1
InChIKey: DQXDTMOINWIRGY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 429.48, ALogP 4.7, HBA 6, HBD 1, PSA 93.38, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2noc(-c3ccc4ccccc4n3)n2)CC1
InChIKey: CHSSTCKOYUYIGC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 429.48, ALogP 4.7, HBA 6, HBD 1, PSA 93.38, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: RFUYTIQPMJCNSS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.9, ALogP 5.35, HBA 5, HBD 1, PSA 84.15, QED 0.47
Compound (SMILES): CC1CN(C(=O)Nc2ccccc2Cl)CCC1c1nc(-c2ccc3ccccc3n2)no1
InChIKey: BMMFFGHJPCJSJK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.93, ALogP 5.6, HBA 5, HBD 1, PSA 84.15, QED 0.44
Compound (SMILES): C[C@H]1C[C@H](c2nc(-c3ccc4ccccc4n3)no2)CCN1C(=O)Nc1ccccc1Cl
InChIKey: TYOHMZNJKGNDTI-DOTOQJQBSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 447.93, ALogP 5.74, HBA 5, HBD 1, PSA 84.15, QED 0.43
Compound (SMILES): C[C@@H]1C[C@H](c2nc(-c3ccc4ccccc4n3)no2)CCN1C(=O)Nc1ccccc1Cl
InChIKey: TYOHMZNJKGNDTI-NVXWUHKLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 447.93, ALogP 5.74, HBA 5, HBD 1, PSA 84.15, QED 0.43
Compound (SMILES): CC1(c2nc(-c3ccc4ccccc4n3)no2)CCN(C(=O)Nc2ccccc2Cl)CC1
InChIKey: VFMDDFCOZLWRBT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.93, ALogP 5.52, HBA 5, HBD 1, PSA 84.15, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(O)(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: PZGRTKVEJGNJNV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 449.9, ALogP 4.45, HBA 6, HBD 2, PSA 104.38, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(F)(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: KMUDFHRWEQEMAI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.89, ALogP 5.43, HBA 5, HBD 1, PSA 84.15, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: GYNUQDKANQWZSX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.89, ALogP 4.29, HBA 6, HBD 1, PSA 87.39, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1
InChIKey: RWNMIUBRUZWIOX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 378.43, ALogP 4.16, HBA 5, HBD 1, PSA 80.49, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc(-c3ccccc3C)no2)CC1
InChIKey: GTZCCRIVLLYYIP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 392.46, ALogP 4.47, HBA 5, HBD 1, PSA 80.49, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: JMJKAHDWWABZEC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 379.42, ALogP 3.55, HBA 6, HBD 1, PSA 93.38, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc(-c3cccnc3)no2)CC1
InChIKey: ZUUQIPRYHDWSTL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 379.42, ALogP 3.55, HBA 6, HBD 1, PSA 93.38, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc(-c3ccncc3)no2)CC1
InChIKey: KNJQKVYKNSWJER-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 379.42, ALogP 3.55, HBA 6, HBD 1, PSA 93.38, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc(-c3ncccn3)no2)CC1
InChIKey: HODDPEMQCJXTGF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 380.41, ALogP 2.95, HBA 7, HBD 1, PSA 106.27, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc(-c3cnccn3)no2)CC1
InChIKey: UYJLTRZJZATFKV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 380.41, ALogP 2.95, HBA 7, HBD 1, PSA 106.27, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc(-c3ccc4ccccc4c3)no2)CC1
InChIKey: VYMQWNORDFGDSY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 428.49, ALogP 5.31, HBA 5, HBD 1, PSA 80.49, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc(-c3nccc4ccccc34)no2)CC1
InChIKey: MEJADWMTJGGABG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 429.48, ALogP 4.7, HBA 6, HBD 1, PSA 93.38, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc(-c3cc4ccccc4cn3)no2)CC1
InChIKey: ZXSJKFQUKOHAAN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 429.48, ALogP 4.7, HBA 6, HBD 1, PSA 93.38, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc(-c3cnc4ccccc4c3)no2)CC1
InChIKey: ZZXCJNDYPTUZGW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 429.48, ALogP 4.7, HBA 6, HBD 1, PSA 93.38, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccccc3)no2)CC1
InChIKey: USVJMZQRZOSQNA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 382.85, ALogP 4.8, HBA 4, HBD 1, PSA 71.26, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: FOIGMLYLOREJGQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 383.84, ALogP 4.2, HBA 5, HBD 1, PSA 84.15, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3cccnc3)no2)CC1
InChIKey: PQNIPBJCDYGVCB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 383.84, ALogP 4.2, HBA 5, HBD 1, PSA 84.15, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ncccn3)no2)CC1
InChIKey: MRVOGGKAIRJZEB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 384.83, ALogP 3.59, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3cnccn3)no2)CC1
InChIKey: CUDRMZZMLKRANK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 384.83, ALogP 3.59, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3nccc4ccccc34)no2)CC1
InChIKey: IPMWETUBBXZFJN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 433.9, ALogP 5.35, HBA 5, HBD 1, PSA 84.15, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3cnc4ccccc4c3)no2)CC1
InChIKey: CMZXTBDDIFHOAK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 433.9, ALogP 5.35, HBA 5, HBD 1, PSA 84.15, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ncc4ccccc4n3)no2)CC1
InChIKey: DZBHWPURVZVBCJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 434.89, ALogP 4.74, HBA 6, HBD 1, PSA 97.04, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3cnc4ccccc4n3)no2)CC1
InChIKey: DKAMVCYHAYUGFT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.89, ALogP 4.74, HBA 6, HBD 1, PSA 97.04, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccc4ncccc4n3)no2)CC1
InChIKey: MWVONECBIFKQNP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 434.89, ALogP 4.74, HBA 6, HBD 1, PSA 97.04, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccc4cnccc4n3)no2)CC1
InChIKey: OJFVGGUAPWVWPJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 434.89, ALogP 4.74, HBA 6, HBD 1, PSA 97.04, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccc4ccncc4n3)no2)CC1
InChIKey: RHNHDFMBUWMZFN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 434.89, ALogP 4.74, HBA 6, HBD 1, PSA 97.04, QED 0.5
Compound (SMILES): Cn1c(-c2noc(C3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)nc2ccccc21
InChIKey: IQXSYOGKVODARC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.9, ALogP 4.69, HBA 6, HBD 1, PSA 89.08, QED 0.5
Compound (SMILES): O=C(CC1CCCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: JUHOWXARVPCJAC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 5.35, HBA 5, HBD 0, PSA 72.12, QED 0.53
Compound (SMILES): c1ccc2nc(-c3noc(C4CCN(CC5CCCCC5)CC4)n3)ccc2c1
InChIKey: BWCISGZFKCVWPX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 376.5, ALogP 5.04, HBA 5, HBD 0, PSA 55.05, QED 0.64
Compound (SMILES): Clc1ccccc1CN1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: DFMPQHCLSBPRFQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 404.9, ALogP 5.32, HBA 5, HBD 0, PSA 55.05, QED 0.46
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: PZJLJXMLBBAZHP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 418.88, ALogP 4.96, HBA 5, HBD 0, PSA 72.12, QED 0.47
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: ULPHTBRVXJBSIQ-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.46, ALogP 3.7, HBA 6, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): N[C@H](CNC(=O)c1ccc2cnccc2c1)Cc1ccc(C(F)(F)F)cc1
InChIKey: QNFUNZOWZYJKBX-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.38, ALogP 3.55, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): O=C(NC(c1ccccc1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: HERLPXJOFZEMRL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 345.45, ALogP 3.71, HBA 3, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): O=C(NC(c1ccc2ccccc2c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: FSLOKKWSEZAAGP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.51, ALogP 4.86, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): O=C(NC(c1nccs1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: IVYGVYJVPJSBIE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.46, ALogP 3.16, HBA 5, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): COc1ccc(C(NC(=O)c2ccc3cnccc3c2)C2CCNCC2)cc1F
InChIKey: GMMUHXJPOVGLQA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.46, ALogP 3.85, HBA 4, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): O=C(NC(c1ccc(F)c(F)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: PAVVSLLABJSASQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.43, ALogP 3.98, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): O=C(NC(c1ccc(Cl)c(-c2ccccc2)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: NXYYMIBPNKBZEO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.99, ALogP 6.03, HBA 3, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): N#Cc1cc(C(NC(=O)c2ccc3cnccc3c2)C2CCNCC2)ccc1Cl
InChIKey: WXRUAGZWDAXXTF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.9, ALogP 4.23, HBA 4, HBD 2, PSA 77.81, QED 0.68
Compound (SMILES): O=C(NC(c1cccc(Cl)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: OCQHKPAKNNORHZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.89, ALogP 4.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: JKMRXGNFZRTSJG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 379.89, ALogP 4.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(NC(c1ccc(Cl)c(F)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: MUHSEKFDAVMYHO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.88, ALogP 4.5, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=C(NC(c1cccc(Cl)c1Cl)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: FPARTTUOOZOWFP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.34, ALogP 5.01, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: IACORONISGFLON-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.34, ALogP 5.01, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C(NC(c1cnc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIKey: SFUDYIVRGZHMST-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.32, ALogP 4.41, HBA 4, HBD 2, PSA 66.91, QED 0.62
Compound (SMILES): O=C1Cc2cc(C(=O)NC(c3ccc(Cl)c(Cl)c3)C3CCNCC3)ccc2N1
InChIKey: VKIGGXWXRUJMJS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.32, ALogP 3.96, HBA 3, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: IJQDLQCGKPLTAY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 420.3, ALogP 3.9, HBA 4, HBD 3, PSA 87.13, QED 0.6
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2[nH]ncc2c1
InChIKey: IKANYDMRAFPCDG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.31, ALogP 4.34, HBA 3, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnncc2c1
InChIKey: SKCLXSULKQAAON-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 415.32, ALogP 4.41, HBA 4, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): COc1cc2cnccc2cc1C(=O)NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIKey: MJONRYHHUGUWTD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 444.36, ALogP 5.02, HBA 4, HBD 2, PSA 63.25, QED 0.58
Compound (SMILES): COc1ccc(-c2cc3cnccc3cc2C(=O)NC(c2ccc(Cl)c(Cl)c2)C2CCNCC2)cc1
InChIKey: MWZGSRQNMKTYFY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 520.46, ALogP 6.69, HBA 4, HBD 2, PSA 63.25, QED 0.3
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnc(F)cc2c1
InChIKey: QFMBYPBOVSGXGC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.33, ALogP 5.15, HBA 3, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnc(Cl)cc2c1
InChIKey: UVUBWDHJWHNJKU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 448.78, ALogP 5.67, HBA 3, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCCNC1)c1ccc2cnccc2c1
InChIKey: IZVADJXWZKIYOV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.34, ALogP 5.01, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNC1)c1ccc2cnccc2c1
InChIKey: REUCABNHPPJJRD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.31, ALogP 4.62, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): O=C(N[C@@H](c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccc2cnccc2c1
InChIKey: TWAIYMKBHKNSRO-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.28, ALogP 4.23, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(N[C@H](c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccc2cnccc2c1
InChIKey: TWAIYMKBHKNSRO-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.28, ALogP 4.23, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCCCC1)c1ccc2cnccc2c1
InChIKey: ICGQHMCGZOGFPK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.35, ALogP 6.59, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): O=C(NC(c1cncnc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1
InChIKey: GYOORXSUQDRTDK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.28, ALogP 4.85, HBA 4, HBD 1, PSA 67.77, QED 0.52
Compound (SMILES): O=C(NC(c1ccncc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1
InChIKey: VUAXNOZBYICQPO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 20440 nM (pChEMBL 4.690000057220459)
Descriptors: MW 408.29, ALogP 5.46, HBA 3, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CC(C)CN1CCC([C@@H](NC(=O)c2ccc3cnccc3c2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: YAOXZFKMHXFCSV-RUZDIDTESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 470.44, ALogP 6.38, HBA 3, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): O=C(N[C@@H](c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)CC1)c1ccc2cnccc2c1
InChIKey: IHFYQBCHSOVTQN-MUUNZHRXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 504.46, ALogP 6.92, HBA 3, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): O=C(N[C@@H](c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc2cnccc2c1
InChIKey: YWOPAHYTILKORW-MUUNZHRXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 572.46, ALogP 7.94, HBA 3, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): CN1CC([C@@H](NC(=O)c2ccc3cnccc3c2)c2ccc(Cl)c(Cl)c2)C1
InChIKey: GKWZHZVUJVOVJN-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.31, ALogP 4.57, HBA 3, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)NCC1(N2CCN(C)CC2)Cc2ccccc2C1
InChIKey: DHAOKOHKXTXQSE-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.5, ALogP 2.21, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C)CC2)Cc2ccccc2C1
InChIKey: HPJFFNWIDLWWHW-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.53, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CN1CCN(C2(CNC(=O)c3ccccc3OCc3ccccc3)Cc3ccccc3C2)CC1
InChIKey: ZSDXTVJSPLEINY-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.6, ALogP 3.78, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CN1CCN(C2(CNC(=O)c3ccccc3OC(F)(F)F)Cc3ccccc3C2)CC1
InChIKey: WFIKFGQDEGFKJU-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.47, ALogP 3.1, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): COc1cccc(C(=O)NCC2(N3CCN(C)CC3)Cc3ccccc3C2)c1
InChIKey: HLSOWFUGZKHDKS-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 379.5, ALogP 2.21, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NCC2(N3CCN(C)CC3)Cc3ccccc3C2)cc1
InChIKey: CWDHNRALFIFGHZ-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 379.5, ALogP 2.21, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CN1CCN(C2(CNC(=O)c3ccccc3Cl)Cc3ccccc3C2)CC1
InChIKey: FUFRFDSLHONUPN-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.92, ALogP 2.85, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CN1CCN(C2(CNC(=O)c3ccccc3F)Cc3ccccc3C2)CC1
InChIKey: BNWRSPAGZHALJH-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.47, ALogP 2.34, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)Cc2ccccc2C1
InChIKey: KHUUADFFZAFEII-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.59, ALogP 3.38, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)NCC1(N2CCCCC2)Cc2ccccc2C1
InChIKey: OZQONRYKPSTQAT-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.49, ALogP 3.45, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCCCC2)Cc2ccccc2C1
InChIKey: XEVQOZLKZWXEIC-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.52, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C)CC2)CCCCC1
InChIKey: UUEIVVRUIDYVKY-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.51, ALogP 2.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): Cc1ccccc1C(=O)NCC1(N2CCN(C)CC2)CCCCC1
InChIKey: NZHBNMWPBRFNFV-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 329.49, ALogP 2.68, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CN1CCN(C2(CNC(=O)c3ccccc3Cl)CCCCC2)CC1
InChIKey: KZCCUVIXZDJUHW-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 349.91, ALogP 3.02, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O)c1ccccc1
InChIKey: MDVFUMJBIBNOQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 443.47, ALogP 4.98, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): COc1ccc(COc2ccc3cc(CC(NC(=O)c4ccccc4)C(=O)O)ccc3c2)cc1
InChIKey: NXDZRAWLWSRSEN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 14280 nM (pChEMBL 4.840000152587891)
Descriptors: MW 455.51, ALogP 4.85, HBA 4, HBD 2, PSA 84.86, QED 0.38