lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: FYFKRJGCDVANBH-NQXZFOFXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 588.61, ALogP -5.58, HBA 14, HBD 9, PSA 275.63, QED 0.12
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ncccn4)CC3)nnc(-c3cccc(F)c3)c2n1C
InChIKey: KIFXGVGGCLPCLB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 488.57, ALogP 3.13, HBA 8, HBD 1, PSA 92.07, QED 0.4
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ncccn4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: FIEIFHHLDXAEPL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 515.58, ALogP 2.9, HBA 10, HBD 1, PSA 135.21, QED 0.21
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ccncc4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: BEHGGRUTOHFIEU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 514.59, ALogP 3.51, HBA 9, HBD 1, PSA 122.32, QED 0.22
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIKey: SDBLMAGBFSJKHB-OUKQBFOZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 389.5, ALogP 4.37, HBA 3, HBD 3, PSA 68.36, QED 0.34
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIKey: UJYVIAFJOKZQLT-ZHACJKMWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 375.47, ALogP 3.98, HBA 3, HBD 3, PSA 68.36, QED 0.36
Compound (SMILES): O=C(N[C@H](C/C=C/c1ccccc1)C(=O)O)c1ccc2ccccc2c1
InChIKey: OOTIJYFZZMIZHN-AQDCRGGLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 by whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.4, ALogP 4.13, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(N[C@H](C/C=C/c1cccc(F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: AHPKDXRZHPUWCX-PEAOBZDDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.39, ALogP 4.27, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): O=C(N[C@H](C/C=C/c1ccccc1)C(=O)O)c1cc2ccccc2s1
InChIKey: REUFOGSFHNTINT-YXMGTMDOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 by whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.43, ALogP 4.19, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): O=C(N[C@H](C/C=C/C1=CCCCC1)C(=O)O)c1ccc2ccccc2c1
InChIKey: CVBHCSXOSPOTJO-AQDCRGGLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 by whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.43, ALogP 4.47, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): O=S(=O)(NCC1CN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2
InChIKey: DPFIYYDYFQJIPD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 460.48, ALogP 1.33, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): O=S(=O)(NCC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F
InChIKey: IGXWYLBNMQLMCN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.48, ALogP 1.34, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IQOHQKZRPPEHQS-ZDUSSCGKSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IQOHQKZRPPEHQS-CYBMUJFWSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): CN1CCN(CCSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIKey: HXLZKNXUQROSDU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 711.92, ALogP 3.7, HBA 9, HBD 0, PSA 85.23, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNCc4ccccc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: PSWIIHWHAUAYDL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 718.91, ALogP 5.25, HBA 8, HBD 1, PSA 90.78, QED 0.19
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: UUTGEWBMLRYYBX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 682.88, ALogP 4.55, HBA 8, HBD 0, PSA 81.99, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(O)CC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: HGMVDOONBIQFOX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 712.9, ALogP 3.91, HBA 9, HBD 1, PSA 102.22, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: YRJGKWOLNCEMFB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 698.88, ALogP 3.79, HBA 9, HBD 0, PSA 91.22, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(c5ccccc5)CC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: CSJMKFCEBMWQIS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 773, ALogP 6.34, HBA 8, HBD 0, PSA 81.99, QED 0.2
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: MRAQDBTZXFDPPN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 696.91, ALogP 4.94, HBA 8, HBD 0, PSA 81.99, QED 0.31
Compound (SMILES): CC(C)(C)C1CCN(CCSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIKey: MHUIQLDJBVJGLV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 753.01, ALogP 6.21, HBA 8, HBD 0, PSA 81.99, QED 0.25
Compound (SMILES): CC1CCN(CCSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIKey: UYBBAEBLFCGVOT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 710.93, ALogP 5.19, HBA 8, HBD 0, PSA 81.99, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC5CCCCC5C4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: YDBRDSDKSOYGNU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 751, ALogP 5.97, HBA 8, HBD 0, PSA 81.99, QED 0.26
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCOCC2)C1
InChIKey: MXRVIRJWSLPMHG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 615.79, ALogP 4.19, HBA 8, HBD 0, PSA 70.91, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCC(N3CCCC3)CC2)C1
InChIKey: MHVNYNUTMUHLOQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 682.92, ALogP 5.41, HBA 8, HBD 0, PSA 64.92, QED 0.29
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CCN(CCO)CC4)CC3)ccnc21
InChIKey: LRWLSMIVBWZTPN-ULJHMMPZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.61, ALogP 2.25, HBA 9, HBD 2, PSA 111.37, QED 0.48
Compound (SMILES): CCn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCN(CCO)CC4)cc3)ccnc21
InChIKey: AQEBVUFYALHXCW-ITYLOYPMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 538.6, ALogP 3.8, HBA 8, HBD 2, PSA 108.13, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)c1
InChIKey: NIZRMSMNHMOGRS-BKUYFWCQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.47, ALogP 4.26, HBA 6, HBD 1, PSA 84.66, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1ccnc2c1c(/C=C1\Oc3cccc(O)c3C1=O)cn2C
InChIKey: YSAPSCRBNQMVMG-BKUYFWCQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 5895 nM (pChEMBL 5.230000019073486)
Descriptors: MW 439.47, ALogP 4.26, HBA 6, HBD 1, PSA 84.66, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1nnc(C2CCCO2)s1
InChIKey: GKRARABJQLXMFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.46, ALogP 3.39, HBA 8, HBD 4, PSA 146.91, QED 0.37
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)n(C)c23)cc1
InChIKey: IHFUCJLICRMSIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 435.49, ALogP 3.73, HBA 7, HBD 3, PSA 118.86, QED 0.45
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)cc4)cc3)c21
InChIKey: YRSOPTQAYWNZJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 515.55, ALogP 5.32, HBA 7, HBD 3, PSA 118.86, QED 0.29
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4cccnc4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: YGZNLDYLIXFRKH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 514.59, ALogP 3.51, HBA 9, HBD 1, PSA 122.32, QED 0.22
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ccccn4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: PCVVZGUTKQGCCS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 514.59, ALogP 3.51, HBA 9, HBD 1, PSA 122.32, QED 0.22
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ccno4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: WIEVGPICAKQAIL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 504.55, ALogP 3.1, HBA 10, HBD 1, PSA 135.46, QED 0.22
Compound (SMILES): Cc1[nH]c2ccccc2c1CC1CCCCN1Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: JWGSDBMJBSBRAV-BUHFOSPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 403.53, ALogP 4.59, HBA 3, HBD 3, PSA 68.36, QED 0.32
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1CCCC1c1ccc(/C=C/C(=O)NO)cc1
InChIKey: VZPCYGNNHOMJRA-JLHYYAGUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 389.5, ALogP 4.37, HBA 3, HBD 3, PSA 68.36, QED 0.33
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: BHTGEWHBEIZLOP-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 361.44, ALogP 3.55, HBA 3, HBD 3, PSA 68.36, QED 0.37
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1CCc2cc(/C=C/C(=O)NO)ccc2C1
InChIKey: OCUGVNIZKXOPTO-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 375.47, ALogP 3.6, HBA 3, HBD 3, PSA 68.36, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1CCc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: LZSBNYPDVQHPAO-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 375.47, ALogP 3.6, HBA 3, HBD 3, PSA 68.36, QED 0.36
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F
InChIKey: LPMSEYYMXZLHBX-ZDUSSCGKSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F
InChIKey: LPMSEYYMXZLHBX-CYBMUJFWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): O=C1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IHBUTPJJLSNPKF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 474.46, ALogP 0.96, HBA 7, HBD 0, PSA 110.29, QED 0.65
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F
InChIKey: FBUHIDBBFAYPPE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 474.46, ALogP 0.96, HBA 7, HBD 0, PSA 110.29, QED 0.65
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCCC2)C1
InChIKey: RAFFGDHKYQUVSW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 599.79, ALogP 4.95, HBA 7, HBD 0, PSA 61.68, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: FZZBBNKOTQZFER-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 760.95, ALogP 5.74, HBA 9, HBD 0, PSA 91.22, QED 0.23
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNC(=O)Cc4ccccc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIKey: JRPYINKBZWYPGK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 762.92, ALogP 3.79, HBA 9, HBD 2, PSA 128.08, QED 0.2
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(C(=O)N3CCCC3)CC2)C1
InChIKey: XDEJCUHUPQEPPL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 726.93, ALogP 4.16, HBA 9, HBD 1, PSA 102.22, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: WZNCBGHMNHVSSB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 629.81, ALogP 4.31, HBA 8, HBD 1, PSA 81.91, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCCC2)C1
InChIKey: XYNJENKKHLLFKL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 615.79, ALogP 3.92, HBA 8, HBD 1, PSA 81.91, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCOCC2)C1
InChIKey: FFJJVTRBWFBRSG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 631.79, ALogP 3.16, HBA 9, HBD 1, PSA 91.14, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCN(C3CC3)CC2)C1
InChIKey: VWCGGRXEDBVLOO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 670.87, ALogP 3.61, HBA 9, HBD 1, PSA 85.15, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(C3CCCC3)CC2)C1
InChIKey: IGEZFTQSSYIAMT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 697.93, ALogP 5.73, HBA 8, HBD 1, PSA 81.91, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(c3ccccc3C#N)CC2)C1
InChIKey: LKQDBBJKIDVDIQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 730.92, ALogP 5.58, HBA 9, HBD 1, PSA 105.7, QED 0.26
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1
InChIKey: FLVUGMGNWRQWAO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 706.9, ALogP 5.1, HBA 9, HBD 1, PSA 94.8, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIKey: PVVPHZRDWOTSRD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 712.9, ALogP 3.91, HBA 9, HBD 1, PSA 102.22, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: GBURRCYNBGYDSP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 2517 nM (pChEMBL 5.599999904632568)
Descriptors: MW 631.79, ALogP 3.16, HBA 9, HBD 1, PSA 91.14, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: QFSJCWDDWWGNBW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 615.79, ALogP 3.92, HBA 8, HBD 1, PSA 81.91, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: QQXKBDCCRRDXTJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 647.81, ALogP 4.26, HBA 8, HBD 1, PSA 81.91, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@H](O)CN2CCCCC2)C1
InChIKey: QQXKBDCCRRDXTJ-HSZRJFAPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 647.81, ALogP 4.26, HBA 8, HBD 1, PSA 81.91, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: QQXKBDCCRRDXTJ-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 647.81, ALogP 4.26, HBA 8, HBD 1, PSA 81.91, QED 0.31
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(N)=O)CC3)ccnc21
InChIKey: UIILWXMACMFYIS-WQRHYEAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.45, ALogP 2.6, HBA 7, HBD 2, PSA 110.68, QED 0.63
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(CN)CC3)ccnc21
InChIKey: KEZVMOWHMQDUQX-ODLFYWEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 404.47, ALogP 3.07, HBA 7, HBD 2, PSA 93.61, QED 0.65
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(N)CC3)ccnc21
InChIKey: FVLOMFSEAPDXER-WQRHYEAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.44, ALogP 2.82, HBA 7, HBD 2, PSA 93.61, QED 0.65
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCOCC3)ccnc21
InChIKey: MNFLAXUMRDDWAF-BOPFTXTBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.4, ALogP 2.73, HBA 7, HBD 1, PSA 76.82, QED 0.69
Compound (SMILES): COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: PSRRUEPWXFJQOG-HBMTYJCASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins by fluorescence intensity assay
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 587.79
Compound (SMILES): COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@H](CNC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
InChIKey: FUNHZIMGEJKDET-AKAGGGOCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins by fluorescence intensity assay
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 583.8
Compound (SMILES): Cc1ccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)cc2)cc1
InChIKey: ZNFRNJVVNAVTMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 523.48, ALogP 5.21, HBA 7, HBD 3, PSA 118.86, QED 0.29
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C5CC5)nn4-c4ccccc4)cc3)c21
InChIKey: XFIKCIOAHAQEJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 481.52, ALogP 4.76, HBA 7, HBD 3, PSA 118.86, QED 0.32
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)cc3)c21
InChIKey: IGIJSSSOQUNKKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 497.56, ALogP 5.18, HBA 7, HBD 3, PSA 118.86, QED 0.31
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4csnn4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: HMORZQVSLPKIQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 521.61, ALogP 2.96, HBA 11, HBD 1, PSA 135.21, QED 0.21
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4cncs4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: UPBAPPIVPZDTMO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.62, ALogP 3.57, HBA 10, HBD 1, PSA 122.32, QED 0.21
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ccnnc4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: NZAKJLXLGGYYCX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 515.58, ALogP 2.9, HBA 10, HBD 1, PSA 135.21, QED 0.21
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1CCc2ccc(/C=C/C(=O)NO)cc2CC1
InChIKey: FHJQISPBEYPYDY-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 389.5, ALogP 3.64, HBA 3, HBD 3, PSA 68.36, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCCC(c3c[nH]c4ccccc34)C2)cc1)NO
InChIKey: ULWWEFQRNUGZPN-VAWYXSNFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 375.47, ALogP 4.07, HBA 3, HBD 3, PSA 68.36, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1)NO
InChIKey: OSLCXRHTDASFII-WUKNDPDISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.57, ALogP 5.73, HBA 3, HBD 3, PSA 68.36, QED 0.2
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIKey: DERFKFVMRCMNBB-CCEZHUSRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp electrophysiology assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 431.58, ALogP 5.36, HBA 3, HBD 3, PSA 68.36, QED 0.29
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccccc1
InChIKey: SHPWXEFRRYKBDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.87, ALogP 3.55, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(Cl)cc1
InChIKey: ZRCZGEIHIFDAPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 408.31, ALogP 4.2, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(F)cc1
InChIKey: QZITUMLLZQLARP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cccc(F)c1
InChIKey: XTZSDCZTLBPUEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cc(F)cc(F)c1
InChIKey: ABPUPKAKVGTPJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 409.85, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(N)c3)CC2)c(F)c1
InChIKey: NZIGHJSJPVTZFS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 447.49, ALogP 1.25, HBA 6, HBD 1, PSA 110.01, QED 0.69
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: LMQVFXOSSSQICG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.52, ALogP 0.74, HBA 7, HBD 1, PSA 119.24, QED 0.7
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1
InChIKey: DCFAIWJNHVPVHD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 99 nM (pChEMBL 7)
Descriptors: MW 417.46, ALogP 1.24, HBA 5, HBD 1, PSA 100.78, QED 0.75
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cccc(N)c3)CC2)c(F)c1
InChIKey: TVDSPLVXSCQWCV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 461.51, ALogP 1.64, HBA 6, HBD 1, PSA 110.01, QED 0.68
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: GMHIOMMKSMSRLY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 453.54, ALogP 1.13, HBA 7, HBD 1, PSA 119.24, QED 0.69
Compound (SMILES): O=C(c1nc[nH]n1)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: GVRLCOHGUAZGEO-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 664.77, ALogP 4.26, HBA 9, HBD 2, PSA 106.41, QED 0.24
Compound (SMILES): NC(=O)C(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: GQALSEVQDWBHFZ-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by Western blot analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 640.75, ALogP 3.31, HBA 8, HBD 2, PSA 107.93, QED 0.25
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@@H](C)OP(=O)(O)O)NC(=O)CN(C)C1=O
InChIKey: DUXZCIKSLVJXQJ-GOEMTXCWSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration colorimetry
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 922.93, ALogP -0.61, HBA 11, HBD 9, PSA 316.2, QED 0.11
Compound (SMILES): C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@@H](C)OP(=O)(O)O)NC(=O)CNC1=O
InChIKey: AKSZZDDFIIUIRN-WCQJOWLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration colorimetry
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 859.87, ALogP -2.16, HBA 11, HBD 10, PSA 330.78, QED 0.11
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)OP(=O)(O)O)NC1=O
InChIKey: DSRPEGPCJRKHAI-QKPADIDHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration colorimetry
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 901.96, ALogP -1.14, HBA 11, HBD 10, PSA 330.78, QED 0.11
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
InChIKey: TWFPRWGLPVBQFA-XRKYYQDXSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration colorimetry
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1086.16
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
InChIKey: LWLUHPPJCRXNEQ-WJKPVAPFSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration colorimetry
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1554.73
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
InChIKey: HORPMGARVZGXCK-FNCDZKHFSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration colorimetry
Measurement: Kd = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1398.54
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIKey: JGRNPFVRYKMKOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ion works assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 525.32, ALogP 6.88, HBA 2, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CC4CCC(C3)O4)ccnc21
InChIKey: JGUNRXYNLMQUNZ-OCKHKDLRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 403.44, ALogP 3.26, HBA 7, HBD 1, PSA 76.82, QED 0.66
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3C4CCC3COC4)ccnc21
InChIKey: VQRJMTKYCCPCRG-OCKHKDLRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.44, ALogP 3.26, HBA 7, HBD 1, PSA 76.82, QED 0.66
Compound (SMILES): CN1CCN(c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)CC1
InChIKey: XKPJYTLNNLDKQP-PDGQHHTCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 390.44, ALogP 2.65, HBA 7, HBD 1, PSA 70.83, QED 0.68
Compound (SMILES): CN1CCN(c2ccnc3c2c(/C=C2\Oc4cc(O)cc(O)c4C2=O)cn3C)CC1
InChIKey: RLZIWQDVHJTWEF-NVMNQCDNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 406.44, ALogP 2.35, HBA 8, HBD 2, PSA 91.06, QED 0.63
Compound (SMILES): COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO)[C@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: CLZGVQMOEWULAZ-HGSOSGBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins by fluorescence intensity assay
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 473.52, ALogP 2.43, HBA 8, HBD 2, PSA 104.71, QED 0.51
Compound (SMILES): COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1)[C@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: PKWYNQKMEONYAL-ZBBWKFRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins by fluorescence intensity assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 627.71, ALogP 4.15, HBA 10, HBD 1, PSA 127.85, QED 0.22
Compound (SMILES): COc1ccc(N(C)C(=O)c2cnc(-c3ccccc3C)cn2)cn1
InChIKey: UKKZBOXVGNXTBL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.38, ALogP 3.13, HBA 5, HBD 0, PSA 68.21, QED 0.73
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccnc4)cc3)c21
InChIKey: JKZNDGIXWOYVAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 498.55, ALogP 4.58, HBA 8, HBD 3, PSA 131.75, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)cc2)cc1
InChIKey: IWCDCZFOQLWWGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.59, ALogP 5.49, HBA 7, HBD 3, PSA 118.86, QED 0.29
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3c2[nH]c(=O)n3C)cc1
InChIKey: XVIGAPANYWRRJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 435.49, ALogP 3.73, HBA 7, HBD 3, PSA 118.86, QED 0.45