lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(C(=O)OCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: ITSVQBLBEILJMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Allosteric modulation of human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of [3H]CP55940 binding
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.95, ALogP 5.77, HBA 3, HBD 1, PSA 45.33, QED 0.52
Compound (SMILES): CCc1c(C(=O)NCCc2ccc([N+](=O)[O-])cc2)[nH]c2ccc(Cl)cc12
InChIKey: SLFLTKOMDDREOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 10 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 371.82, ALogP 4.26, HBA 3, HBD 2, PSA 88.03, QED 0.5
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: WVXDJOGNHLCWST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.9, ALogP 4.42, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: UQFCFZNAKDXJBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.85, ALogP 4.66, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: XNNGJUPVGNOYRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 10 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 361.27, ALogP 5.01, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIKey: LYYFSBQHOLAWII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 10 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 344.82, ALogP 4.5, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC(O)c1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: AFRWXKHLYPWETA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 10 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 425.96, ALogP 4.84, HBA 3, HBD 3, PSA 68.36, QED 0.53
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccccc12
InChIKey: FMYCCMUATOKUPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 10 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.52, ALogP 4.69, HBA 2, HBD 2, PSA 48.13, QED 0.66
Compound (SMILES): O=C(NCCc1ccc(N2CCCCC2)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: PZDXLVPRWYKHPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 381.91, ALogP 4.78, HBA 2, HBD 2, PSA 48.13, QED 0.67
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ncccc4s3)CC2)CC1
InChIKey: AOXOTPFMIVMRQI-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)CCC4)CC2)CC1
InChIKey: GAMGSFAKPXWRGV-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 427.57, ALogP 2.26, HBA 6, HBD 1, PSA 89.33, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1
InChIKey: UWWSISYOFNGXQB-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.57, ALogP 1.84, HBA 7, HBD 1, PSA 98.56, QED 0.76
Compound (SMILES): CC1(C)COCc2sc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)nc21
InChIKey: UUMNPPORDACEGG-IAGOWNOFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.63, ALogP 2.58, HBA 7, HBD 1, PSA 98.56, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccc(O)c(O)c1)c1ccccc1
InChIKey: IQJADIIDLCZXHJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional activation of ERbeta receptor expressed in CHO-K1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 272.26, ALogP 2.14, HBA 5, HBD 2, PSA 83.83, QED 0.51
Compound (SMILES): O=C(OC(c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChIKey: FQEGPIYLDRANCK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional repression of ERalpha receptor expressed in CHO-K1 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 304.35, ALogP 4.34, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): Cn1cc(Nc2ncc([N+](=O)[O-])c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: RKUJYVCXPDDJQR-FIDNZITISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 370.37, ALogP 0.95, HBA 9, HBD 3, PSA 153.89, QED 0.39
Compound (SMILES): Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: ZRQVUHCWSMAPRC-FIDNZITISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 393.37, ALogP 2.06, HBA 7, HBD 3, PSA 110.75, QED 0.67
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: GEATXDJAPAHPTP-FIDNZITISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.27, ALogP 1.8, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: MWVXACVVOSGAKF-FIDNZITISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.82, ALogP 1.69, HBA 7, HBD 3, PSA 110.75, QED 0.7
Compound (SMILES): Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(N)=O)n2)cn1
InChIKey: QZOGIXIGMUOFQB-FIDNZITISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 395.39, ALogP 2.28, HBA 7, HBD 3, PSA 110.75, QED 0.72
Compound (SMILES): CNC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C)c3)ncc2C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIKey: XXHKWYBEHKUWRK-XXSPCDMZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 407.4, ALogP 2.32, HBA 7, HBD 3, PSA 96.76, QED 0.66
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(N)=O)n2)cn1
InChIKey: NJEJIUSXRRPGIL-FIDNZITISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 361.84, ALogP 1.92, HBA 7, HBD 3, PSA 110.75, QED 0.75
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@H]4CC[C@H](C4)[C@H]3C(N)=O)n2)cn1
InChIKey: NJEJIUSXRRPGIL-DTVLGXAZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 361.84, ALogP 1.92, HBA 7, HBD 3, PSA 110.75, QED 0.75
Compound (SMILES): CCn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: WBVVEHDODCFLBV-XXSPCDMZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.85, ALogP 2.18, HBA 7, HBD 3, PSA 110.75, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(Cc4ccccc4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: ZGMGZBILRTWEQE-LVFSCSRESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 435.92, ALogP 3.21, HBA 7, HBD 3, PSA 110.75, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(CCO)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: SFXBHFZUSIUICI-XXSPCDMZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 389.85, ALogP 1.15, HBA 8, HBD 4, PSA 130.98, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(CC(=O)O)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: QYQLAHVYGBJXDH-OBPYKSBLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 403.83, ALogP 1.24, HBA 8, HBD 4, PSA 148.05, QED 0.5
Compound (SMILES): NC(=O)Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: MENUIGPUGBMCMV-OBPYKSBLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 402.85, ALogP 0.64, HBA 8, HBD 4, PSA 153.84, QED 0.5
Compound (SMILES): CNC(=O)Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: NUPQKBHSBNJYIP-KTJYFRGRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 416.87, ALogP 0.9, HBA 8, HBD 4, PSA 139.85, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(CCN4CCOCC4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: VWNWNXCVJAUZBJ-IDCJVQTKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 458.95, ALogP 1.49, HBA 9, HBD 3, PSA 123.22, QED 0.51
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C4CCNCC4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: RAVOJQLJGOGZMT-FCLUMBPUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.93, ALogP 2.08, HBA 8, HBD 4, PSA 122.78, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn([C@@H]4CCCNC4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: NUIGAOCWJPYVEO-BEANVFONSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.93, ALogP 2.08, HBA 8, HBD 4, PSA 122.78, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C[C@H]4CCCN4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIKey: NZSZVQMHSLFGDA-BBAXIROVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 428.93, ALogP 1.91, HBA 8, HBD 4, PSA 122.78, QED 0.5
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: ZASMRPOKAYRYIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 311.39, ALogP 1.72, HBA 5, HBD 2, PSA 102.15, QED 0.9
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: CDPSHQONYNLIBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 310.4, ALogP 2.48, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(Cl)c2)s1
InChIKey: JKTIFEDMWIOIIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(Br)c2)s1
InChIKey: CPDASYVBDNZTSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 389.3, ALogP 3.24, HBA 5, HBD 1, PSA 76.13, QED 0.87
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1
InChIKey: BNPONKLNSVKAJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 328.39, ALogP 2.62, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C#N)c2)s1
InChIKey: UNPCEUDDZMOCCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.41, ALogP 2.35, HBA 6, HBD 1, PSA 99.92, QED 0.93
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1
InChIKey: WYSQFPDONBSMIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 378.4, ALogP 3.5, HBA 5, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(-n3cccn3)cc2)s1
InChIKey: QLEVPCMTGKFOAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 298.37, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(C(C)=O)cc2)s1
InChIKey: OZUSDWCWJBOURA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 274.35, ALogP 3.28, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: GOGGLHLMEJTXOK-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 408.51, ALogP 2, HBA 6, HBD 2, PSA 122.46, QED 0.8
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: QYQCPRXWGNJKFL-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.5, ALogP 2.14, HBA 6, HBD 2, PSA 122.46, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIKey: YLEDQBBRVSCHOM-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 476.5, ALogP 3.02, HBA 6, HBD 2, PSA 122.46, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(-n2cccn2)cc1
InChIKey: CKUSCWLPGIBNJZ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 396.48, ALogP 2.79, HBA 6, HBD 2, PSA 106.14, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)Nc1nc2ccc(-c3cnc(N)c(C(F)(F)F)c3)cc2s1
InChIKey: BUYUSMTYAYHWLC-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta by KinaseGlo assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 450.45, ALogP 3.44, HBA 6, HBD 3, PSA 127.23, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)no1
InChIKey: QZJWXISXKGWWBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.53, ALogP 3.11, HBA 8, HBD 3, PSA 143.29, QED 0.47
Compound (SMILES): Cc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: UGXHPLJCSWLUIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 457.55, ALogP 3.51, HBA 7, HBD 2, PSA 114.46, QED 0.64
Compound (SMILES): CC(=O)c1ccc(-c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C)cc1
InChIKey: IUPXLLWDLOWEBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 402.52, ALogP 3.75, HBA 5, HBD 3, PSA 100.19, QED 0.64
Compound (SMILES): CCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1
InChIKey: WBQNJPBYOGNEQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phosphorylation preincubated for 30 mins followed by MIP1alpha stimulation for 3 mins by fluorescence analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 453.53, ALogP 2.03, HBA 9, HBD 2, PSA 131.76, QED 0.56
Compound (SMILES): COc1ccccc1/C=C/c1ccc(SC)cc1
InChIKey: XXFATDVGBODBIF-JXMROGBWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1cccc(/C=C/c2ccc(SC)cc2)c1
InChIKey: JTXKNDUHHPCMOX-VOTSOKGWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2ccc(SC)cc2)cc1
InChIKey: IMVIEOQAHQYFHO-ONEGZZNKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1cccc(/C=C/c2ccc(SC)cc2)c1OC
InChIKey: RZSNGJCRQYZADQ-JXMROGBWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 286.4, ALogP 4.6, HBA 3, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2ccc(SC)cc2)c(OC)c1
InChIKey: SHXSOEOUJIGBKF-QPJJXVBHSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.4, ALogP 4.6, HBA 3, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): COc1ccc(OC)c(/C=C/c2ccc(SC)cc2)c1
InChIKey: QGHWGMTYOWUALR-QPJJXVBHSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.4, ALogP 4.6, HBA 3, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1
InChIKey: JTIBLQQIMZLSDG-SNAWJCMRSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 286.4, ALogP 4.6, HBA 3, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2ccc(SC)cc2)c(OC)c1OC
InChIKey: KWNLJTCSUYYMAB-VMPITWQZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/c1ccc(SC)cc1
InChIKey: DORXQBONJLBEDF-VMPITWQZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): COc1cc(OC)c(/C=C/c2ccc(SC)cc2)c(OC)c1
InChIKey: DJYDKBJJZKBFLB-JXMROGBWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): CSc1ccc(/C=C/c2ccccc2Cl)cc1
InChIKey: SJHQDZJOSGZGGT-RMKNXTFCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 260.79, ALogP 5.23, HBA 1, HBD 0, PSA 0, QED 0.54
Compound (SMILES): CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
InChIKey: CZNLTCTYLMYLHL-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes assessed as enzyme-mediated metabolite formation using bupropion as substrate incubated for 5 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 278.39, ALogP 4.26, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: BWCCBKUPFRNBAM-LBPRGKRZSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.36, ALogP 4.82, HBA 6, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: JKROEASKFSYUDV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.8, ALogP 3.98, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LAROZEWEPNAWMD-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human WM 266-4 cells preincubated for 30 mins followed by VN substrate addition and measured after 1 hr by crystal violet based staining method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 619.68, ALogP -3.13, HBA 9, HBD 11, PSA 290.95, QED 0.06
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1
InChIKey: GAHCTGQCJXQYNK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by AlphaScreen assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 395.34, ALogP 5.38, HBA 5, HBD 2, PSA 86.62, QED 0.48
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIKey: PIAVBWNWDQQHHF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by AlphaScreen assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 310.36, ALogP 4.85, HBA 3, HBD 2, PSA 64.5, QED 0.57
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(-c4cccnc4F)cc3)[nH]c2c1
InChIKey: VFAPMHXLINRCAL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by AlphaScreen assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(Nc3nc4ccc(C#N)cc4[nH]3)cc2)cn1
InChIKey: XSJMTZYMCMZIQI-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 314.35, ALogP 3.58, HBA 5, HBD 2, PSA 82.32, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: BQPYYTDDPDJCGA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by AlphaScreen assay
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.37, ALogP 4.48, HBA 3, HBD 2, PSA 64.5, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: BTMILTGAEMVSJA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by AlphaScreen assay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 248.29, ALogP 3.49, HBA 3, HBD 2, PSA 64.5, QED 0.73
Compound (SMILES): CC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: GQWZYHWBIWTFGP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta by AlphaScreen assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 292.34, ALogP 3.41, HBA 4, HBD 3, PSA 84.73, QED 0.69
Compound (SMILES): CNc1nc2c(Cc3cccnc3)c(C)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2s1
InChIKey: RJBKVKVYNJTHJS-DQSYDGHTSA-N
Target: Multidrug resistance associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q96QA9
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicle from MRP3-expressing Sf9 cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 475.52, ALogP 1.21, HBA 10, HBD 5, PSA 154.26, QED 0.35
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)cc1
InChIKey: ZOQCEVXVQCPESC-VMPITWQZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 192.21, ALogP 1.97, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HSNPMXROZIQAQD-FMXWRHKGSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in membrane vesicles isolated from Bsep-expressing Sf9 cells
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 563.78, ALogP 4.25, HBA 6, HBD 3, PSA 147.07, QED 0.35
Compound (SMILES): COc1cc(C(O)CNC(C)C)ccc1O
InChIKey: XXCCGRRUBBGZRE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT1-expressing HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.29, ALogP 1.43, HBA 4, HBD 3, PSA 61.72, QED 0.71
Compound (SMILES): CC(C)C(c1ccccc1)C(O)CC[N+]1(C)CCCCC1.[Br-]
InChIKey: CALMOSBYAPVNLT-UHFFFAOYSA-M
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 290.47, ALogP 3.81, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
InChIKey: ZPFVQKPWGDRLHL-WITOOOCMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 527.62, ALogP 5.21, HBA 5, HBD 1, PSA 48.83, QED 0.37
Compound (SMILES): CCCCC[N+](CCCCC)(CCCCC)CCCCC
InChIKey: GJSGYPDDPQRWPK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 50 uM) in OCT2-expressing MDCK cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 298.58, ALogP 6.56, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)C3O)c(CCC(=O)O)c2C)NC1=O
InChIKey: ARBDURHEPGRPSR-XHVNDKKUSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in membrane vesicle from MRP1-expressing HeLa cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 760.8, ALogP 1.88, HBA 10, HBD 9, PSA 260.6, QED 0.13
Compound (SMILES): CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.[Cl-]
InChIKey: QOYNJNDPPQNAPL-UHFFFAOYSA-M
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in Xenopus laevis oocytes
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 356.49, ALogP 4.35, HBA 2, HBD 0, PSA 19.48, QED 0.64
Compound (SMILES): CCC[N+](CCC)(CCC)CCC
InChIKey: OSBSFAARYOCBHB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 50 uM) in OCT2-expressing MDCK cells
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 186.36, ALogP 3.44, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): CN(CCCl)C1c2ccccc2-c2ccccc21
InChIKey: NERVJFDGDIPHLJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT1-expressing HEK293 cells
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 257.76, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
InChIKey: NSVFSAJIGAJDMR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical), (+)-efonidipine (Daunorubicin: 0.035 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 631.67, ALogP 7.3, HBA 9, HBD 1, PSA 120.24, QED 0.11
Compound (SMILES): COc1ccc(CCNCCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: JBERDSXBGRTWOG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Rhodamine 123 efflux in NIH-3T3-G185 cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 470.61, ALogP 4.76, HBA 7, HBD 1, PSA 81.97, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: QZVNQOLPLYWLHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.57, ALogP 4.21, HBA 8, HBD 1, PSA 111.01, QED 0.34
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)c2ccc3ccccc3c21.[Br-]
InChIKey: CBBLSBVDQYNXCW-ULSIHAOVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting
Measurement: IC50 = 0.281 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1797.12
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[Br-]
InChIKey: CZVQGSJYSWESQC-IYXRSTFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting
Measurement: IC50 = 4.305 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1211.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LAROZEWEPNAWMD-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 619.68, ALogP -3.13, HBA 9, HBD 11, PSA 290.95, QED 0.06
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)c2ccc3ccccc3c21.[Br-]
InChIKey: CBBLSBVDQYNXCW-ULSIHAOVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 1797.12
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[Br-]
InChIKey: CZVQGSJYSWESQC-IYXRSTFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting
Measurement: Ki = 0.663 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1211.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LAROZEWEPNAWMD-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 619.68, ALogP -3.13, HBA 9, HBD 11, PSA 290.95, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LAROZEWEPNAWMD-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human WM 266-4 cells preincubated for 30 mins followed by VN substrate addition and measured after 1 hr by crystal violet based staining method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 619.68, ALogP -3.13, HBA 9, HBD 11, PSA 290.95, QED 0.06
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccn[nH]1
InChIKey: HWZRSTGNKARGTN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.91, ALogP 4.05, HBA 8, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
InChIKey: OGBDDOBYHJYBFF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 541.06, ALogP 5, HBA 9, HBD 1, PSA 113.14, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: FVGGAZKZIUTNLQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: ZPWWVFANUGXHSA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 11068 nM (pChEMBL 4.960000038146973)
Descriptors: MW 500.36, ALogP 4.98, HBA 8, HBD 1, PSA 99, QED 0.4
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: ZAGGUCLXSCVDCK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 531.9, ALogP 5.4, HBA 8, HBD 1, PSA 106.96, QED 0.33
Compound (SMILES): O=C(O)c1cc2c(s1)CCC2
InChIKey: XSFUFVBXPLWNBK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO Y224F mutant expressed in Escherichia coli BL21(DE3) using D-alanine as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 168.22, ALogP 1.94, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2CO)cc1
InChIKey: XCDUUGYZODDUMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.45, ALogP 0.26, HBA 7, HBD 3, PSA 169.7, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIKey: HUYYFHGIHVULSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase1 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.27, ALogP -1.02, HBA 4, HBD 2, PSA 120.32, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: ZJLNEJARVJZSHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 242.08, ALogP 1.35, HBA 3, HBD 2, PSA 80.39, QED 0.78
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: QAEQSYBSVNAKON-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using gastrin as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.47, ALogP 4.54, HBA 2, HBD 1, PSA 41.62, QED 0.69
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cncc5nccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: QAZSOKNYSVTMPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase T315I mutant (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2nccn12
InChIKey: VSJSIOZQNZPUAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase T315I mutant (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cnccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: WCWDBZHYAHZGNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase T315I mutant (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cccnn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: KZYSNMDDKMTSHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase T315I mutant (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39