lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC
InChIKey: AMERZUAKIAGPBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.39, ALogP 3.06, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CC1CC1
InChIKey: NZYYLYBHKWTPIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): CC(C)CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: ODWVHXIVPROZCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 331.42, ALogP 4.27, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ncc3c1)nn2C1CCCC1
InChIKey: XOKCNIACFBBJGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3c(N)n[nH]c3c2)c2c(N)ncnc21
InChIKey: QBPMDFDPUIVKQA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 308.35, ALogP 2.11, HBA 7, HBD 3, PSA 124.32, QED 0.52
Compound (SMILES): CC(C)n1nc(-c2ccc3cn[nH]c3c2)c2c(N)ncnc21
InChIKey: ULPBTMCLMXCXEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1C(C)=O
InChIKey: OEEXVTUJQBGEMN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 60 mins
Measurement: IC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 503.94, ALogP 6.32, HBA 6, HBD 1, PSA 89.99, QED 0.32
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(F)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc1
InChIKey: VTLBOGLRMDPIDX-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.34, ALogP 6.35, HBA 5, HBD 1, PSA 97.51, QED 0.16
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(F)c([N+](=O)[O-])c2)SCc2ccc(Cl)cc2)cc1
InChIKey: QMOGFTXYFWPGAL-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.89, ALogP 6.24, HBA 5, HBD 1, PSA 97.51, QED 0.18
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(C(=O)/C(=C\c2ccc(F)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc1
InChIKey: PMXPPBGETIGOHR-OVVQPSECSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 614.54, ALogP 6.73, HBA 6, HBD 1, PSA 92.55, QED 0.1
Compound (SMILES): CN1CCCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1
InChIKey: USGWILIMLVFFGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.96, ALogP 3.5, HBA 8, HBD 0, PSA 72.5, QED 0.49
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1
InChIKey: OPVZXICYAZHAPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 449.99, ALogP 3.89, HBA 8, HBD 0, PSA 72.5, QED 0.47
Compound (SMILES): COc1ccc(-n2c(-c3sc(Nc4ccc(Cl)cc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: FSKJBECTGTZULY-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 expressed in HEK293 cells assessed as inhibition of PMA-induced transcriptional activation treated 24 hrs before PMA challenge by luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 537.04, ALogP 7.58, HBA 7, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CCOC(=O)Nc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1
InChIKey: XPXJVVOSWOEDEI-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 expressed in HEK293 cells assessed as inhibition of PMA-induced transcriptional activation treated 24 hrs before PMA challenge by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.91, ALogP 5.04, HBA 7, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCCC6)ncn4-5)CC3)cccc2n1
InChIKey: DWJGZXZILMOEGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 522.65, ALogP 4.22, HBA 7, HBD 0, PSA 66.73, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3CCCCC3=O)(c3ccccc3)O2)CC1
InChIKey: HCVFJHZVTICJEK-WNCULLNHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 465.59, ALogP 3.1, HBA 6, HBD 0, PSA 54.48, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3CCCCC3=O)(c3ccccc3)O2)CC1
InChIKey: HCVFJHZVTICJEK-YIXXDRMTSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 465.59, ALogP 3.1, HBA 6, HBD 0, PSA 54.48, QED 0.63
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc([N+](=O)[O-])cc4)n3)cc12
InChIKey: FHNSBIYBHXTXGH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.41, ALogP 5.98, HBA 6, HBD 1, PSA 106.47, QED 0.29
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCCC5)cc4)n3)cc12
InChIKey: SWMIHBFCUYUTFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.55, ALogP 7.07, HBA 5, HBD 1, PSA 66.57, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIKey: DIZPXIPTIAFZLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 409.41, ALogP 5.16, HBA 7, HBD 0, PSA 99.88, QED 0.29
Compound (SMILES): CN(C)CCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)cc12
InChIKey: WWYLRJCPUROBDY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 310.36, ALogP 1.91, HBA 5, HBD 2, PSA 86.8, QED 0.75
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(C)c3)c2cc1OC
InChIKey: REWMPRKUAPYNBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Kdr kinase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 465.46, ALogP 6.27, HBA 5, HBD 2, PSA 81.71, QED 0.35
Compound (SMILES): CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
InChIKey: XNQFVAOONHSTGY-ZRQGREGYSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 in VEGF-stimulated human U251 cells by PLAP reporter gene assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 554.72, ALogP 3.36, HBA 9, HBD 4, PSA 146.05, QED 0.19
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCC1
InChIKey: KUMLEJXITHSWSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 299.31, ALogP 2.65, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CNC1
InChIKey: VPSLBUMYCILBRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 300.3, ALogP 1.06, HBA 7, HBD 3, PSA 101.88, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCCC1
InChIKey: PQRFMBAACAPZPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 313.34, ALogP 3.04, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): C=CCn1nc(-c2ccc(OCC)c(OC)c2)c2c(N)ncnc21
InChIKey: GGBQGMRDBYCCLW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 325.37, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.7
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC
InChIKey: AAHKGRWRYBCWDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 353.43, ALogP 3.6, HBA 7, HBD 1, PSA 88.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2C/C=C/c1ccccc1
InChIKey: UQUNYMHNTSPLIC-RMKNXTFCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 377.45, ALogP 4.94, HBA 5, HBD 1, PSA 69.62, QED 0.48
Compound (SMILES): C#CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: YVPZJDCYVFZBDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 299.34, ALogP 2.86, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cn[nH]c3c1)nn2C1CCCC1
InChIKey: PSYXHVWBVRRNHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2cc(F)c3cn[nH]c3c2)c2c(N)ncnc21
InChIKey: VVLOLXBDTFEURK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 311.32, ALogP 2.67, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21
InChIKey: UVFCDQJUKYMBAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(C)cc3)c2cc1C(C)=O
InChIKey: QWAQVDNQAPHFAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 60 mins
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 483.52, ALogP 5.98, HBA 6, HBD 1, PSA 89.99, QED 0.35
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)SCc2ccc(Cl)cc2)cc1
InChIKey: DRHHFPVFUSHOEP-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.35, ALogP 6.76, HBA 5, HBD 1, PSA 97.51, QED 0.16
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)SCc2ccc(Cl)cc2)cc1
InChIKey: QMKWMIGOOJHGFS-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 532.8, ALogP 6.87, HBA 5, HBD 1, PSA 97.51, QED 0.15
Compound (SMILES): O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(C(=O)N2CCN(CCO)CC2)cc1
InChIKey: NJIYAJRNLNJIGY-OVVQPSECSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 567.61, ALogP 4.78, HBA 7, HBD 1, PSA 103.99, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O
InChIKey: IEZUTDJHDVXOKT-IUNIUWFISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 502.59, ALogP 3.27, HBA 6, HBD 3, PSA 138.87, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)c1cn(C2CCNC2)c2ncccc12
InChIKey: MRPLGTPQSAURRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 367.88, ALogP 3.12, HBA 6, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CC(C)N1CCCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1
InChIKey: GBBVOKIZLSFESL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 464.02, ALogP 4.28, HBA 8, HBD 0, PSA 72.5, QED 0.45
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCCCC6)ncn4-5)CC3)cccc2n1
InChIKey: CSKHOLSVNNTGRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 536.68, ALogP 4.61, HBA 7, HBD 0, PSA 66.73, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3CCCCCC3=O)(c3ccccc3)O2)CC1
InChIKey: HCKLMKILABOANU-RBJSKKJNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 479.62, ALogP 3.49, HBA 6, HBD 0, PSA 54.48, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3CCCCCC3=O)(c3ccccc3)O2)CC1
InChIKey: HCKLMKILABOANU-UFHPHHKVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.62, ALogP 3.49, HBA 6, HBD 0, PSA 54.48, QED 0.61
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCOCC5)cc4)n3)cc12
InChIKey: SLWQLQNFZFZLSD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.52, ALogP 5.91, HBA 6, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): CC1CN(c2ccc(-c3nc(-c4ccc5oc6c(C(=O)O)cccc6c5c4)cs3)cc2)CC(C)O1
InChIKey: FCGRHUFSNGTRSH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 484.58, ALogP 6.69, HBA 6, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): CC[C@H](O)[C@](C)(O)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
InChIKey: GQCLFMWUJMNAJF-WCHPXACNSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 in VEGF-stimulated human U251 cells by PLAP reporter gene assay
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 554.72, ALogP 3.36, HBA 9, HBD 4, PSA 146.05, QED 0.19
Compound (SMILES): CC1CCC(n2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)C1
InChIKey: MBPKPSDAPFPECJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 327.36, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCNC1
InChIKey: FHNLPTRXVQOXQO-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 314.32, ALogP 1.45, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCNC1
InChIKey: FHNLPTRXVQOXQO-SECBINFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 314.32, ALogP 1.45, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCCC3)c3ncnc(N)c23)cc1OC
InChIKey: HKWNGVFHUCRTTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 367.45, ALogP 3.99, HBA 7, HBD 1, PSA 88.08, QED 0.73
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)cc(OC)c1OC
InChIKey: LCQAIZAFSOZWRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 2.68, HBA 8, HBD 1, PSA 97.31, QED 0.76
Compound (SMILES): CCOc1ccc2cc(-c3nn(C)c4ncnc(N)c34)ccc2c1
InChIKey: AXQKJTHCYRYSLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 3.16, HBA 6, HBD 1, PSA 78.85, QED 0.63
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(O)ccc3c2)c2c(N)ncnc21
InChIKey: JCMWWPAJCOQLAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.37, ALogP 3.52, HBA 6, HBD 2, PSA 89.85, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2cc3ccccc3nc2Cl)c2c(N)ncnc21
InChIKey: ICDLHJHOKRQIIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.8, ALogP 3.86, HBA 6, HBD 1, PSA 82.51, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc[nH]c3c1)nn2C1CCCC1
InChIKey: ZSAJPWOGVMFXHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccn3ccnc3c2)c2c(N)ncnc21
InChIKey: PBWTXSSLHGGJBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 2.3, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3c(C=O)c[nH]c3c2)c2c(N)ncnc21
InChIKey: QRJVSLZNMWIKRS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.36, ALogP 2.95, HBA 6, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC(F)F)cccc4c3)c2cc1OC
InChIKey: KLSKTLMPLAHDLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 60 mins
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 438.43, ALogP 5.19, HBA 5, HBD 1, PSA 69.68, QED 0.43
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)SCc2ccc(F)cc2)cc1
InChIKey: JOTZIFWMMIGBPN-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.89, ALogP 6.24, HBA 5, HBD 1, PSA 97.51, QED 0.18
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(F)c([N+](=O)[O-])c2)SCc2ccc(F)cc2)cc1
InChIKey: MHHJKZQNGSFYGJ-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.44, ALogP 5.73, HBA 5, HBD 1, PSA 97.51, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: CCVBKVXTZSDRHL-AMMZPXFLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.49, ALogP 1.46, HBA 6, HBD 3, PSA 138.87, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: UQMLLDGTZRBHQN-XBOIPICJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release
Measurement: IC50 = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 440.52, ALogP 1.85, HBA 6, HBD 3, PSA 138.87, QED 0.48
Compound (SMILES): O=S(=O)(c1cn(C2CCNC2)c2ncccc12)c1c(Cl)nc2sccn12
InChIKey: XRUJPWVUQYUZHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 407.91, ALogP 2.77, HBA 8, HBD 1, PSA 81.29, QED 0.56
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1
InChIKey: SSOCEQXHMADQGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 421.94, ALogP 3.11, HBA 8, HBD 0, PSA 72.5, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc(Cl)cc2)ccc1=O
InChIKey: ARPLSDSBWULNBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 326.76, ALogP 1.03, HBA 5, HBD 1, PSA 99.23, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc(F)cc2)ccc1=O
InChIKey: XNMFNEMBFZSOEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 310.31, ALogP 0.52, HBA 5, HBD 1, PSA 99.23, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc(Cl)c(Cl)c2)ccc1=O
InChIKey: MDABKLUMWAFTGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 361.21, ALogP 1.69, HBA 5, HBD 1, PSA 99.23, QED 0.84
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCOCC6)ncn4-5)CC3)cccc2n1
InChIKey: FUDKWFQKXWHRLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 538.65, ALogP 3.46, HBA 8, HBD 0, PSA 75.96, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CCC3=O)(c3ccccc3)O2)CC1
InChIKey: JCZSBAKXMUXIIN-HFZDXXHNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 465.55, ALogP 2.23, HBA 7, HBD 0, PSA 71.55, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3C(=O)CCC3=O)(c3ccccc3)O2)CC1
InChIKey: JCZSBAKXMUXIIN-QFQXNSOFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 465.55, ALogP 2.23, HBA 7, HBD 0, PSA 71.55, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: OLLCUWXYFSWOKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.43, ALogP 5.77, HBA 5, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(I)cc4)n3)cc12
InChIKey: UMKZKFTZNZWEPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.31, ALogP 6.68, HBA 4, HBD 1, PSA 63.33, QED 0.28
Compound (SMILES): CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
InChIKey: DPHYBDPQSYADQH-YUPCCALRSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 in VEGF-stimulated human U251 cells by PLAP reporter gene assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 538.72, ALogP 4.25, HBA 8, HBD 3, PSA 125.82, QED 0.23
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCOC1
InChIKey: MRZVUZUMBCEAGI-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 315.31, ALogP 1.88, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCOC1
InChIKey: MRZVUZUMBCEAGI-SECBINFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 315.31, ALogP 1.88, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCCCCC1
InChIKey: XNODQMMIMXSTMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 341.39, ALogP 3.82, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): COc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1OC
InChIKey: ZXLCCABWVQDAOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 313.36, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): CCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1OC
InChIKey: CIRFQCDQKJVIFC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 327.39, ALogP 3.06, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): CCOc1cc(-c2nn(CCO)c3ncnc(N)c23)ccc1OC
InChIKey: KIWLNXLVLDAZRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 329.36, ALogP 1.48, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
InChIKey: HGALDAPNHYJZAJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2C1CCCC1
InChIKey: FVPBLAKABVRLRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 330.4, ALogP 3.74, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
InChIKey: UGUJFPIEAZXKAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 276.3, ALogP 2.16, HBA 6, HBD 1, PSA 82.51, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2cccc3[nH]ccc23)c2c(N)ncnc21
InChIKey: JSXBAKOSLFZFQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1cccc3[nH]ccc13)nn2C1CCCC1
InChIKey: LXWKVQVKYRGEKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)SCc2ccc(F)cc2)cc1
InChIKey: UUWLAQBJVJGHLZ-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 516.34, ALogP 6.35, HBA 5, HBD 1, PSA 97.51, QED 0.16
Compound (SMILES): O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(F)cc1
InChIKey: MUMWSXHTWWVJHP-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.42, ALogP 6.17, HBA 4, HBD 0, PSA 60.21, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O
InChIKey: NDOWOWKBHNHTOP-GIZXBLQVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 576.67, ALogP 4.5, HBA 6, HBD 3, PSA 138.87, QED 0.31
Compound (SMILES): CCN1CCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1
InChIKey: HAEJRQCALNPDQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.96, ALogP 3.5, HBA 8, HBD 0, PSA 72.5, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIKey: OVGUCXKVHNMXDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 337.31, ALogP 0.29, HBA 7, HBD 1, PSA 142.37, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2cccc([N+](=O)[O-])c2)ccc1=O
InChIKey: NZLDMRQEQJHXDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 337.31, ALogP 0.29, HBA 7, HBD 1, PSA 142.37, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc3ccccc3c2)ccc1=O
InChIKey: SQPQTOPKWPTTHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 342.38, ALogP 1.53, HBA 5, HBD 1, PSA 99.23, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: YXYDEEZYQMLTIS-WXVAWEFUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 479.58, ALogP 2.62, HBA 7, HBD 0, PSA 71.55, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3C(=O)CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: YXYDEEZYQMLTIS-AJTFRIOCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 479.58, ALogP 2.62, HBA 7, HBD 0, PSA 71.55, QED 0.57
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4cccc(I)c4)n3)cc12
InChIKey: DSFHVHHMKNFHKR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 497.31, ALogP 6.68, HBA 4, HBD 1, PSA 63.33, QED 0.28
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: KHXPSOZDSPHWJF-IZZDOVSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 441.46, ALogP 6.17, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1
InChIKey: KLSRELDSEJWOAS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 531.4, ALogP 3.74, HBA 9, HBD 3, PSA 142.55, QED 0.23
Compound (SMILES): NC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(=O)(=O)NCCOCCO)cc1)C(=O)N2
InChIKey: IZCKXSGMKCVBHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.47, ALogP -0.16, HBA 8, HBD 5, PSA 172.21, QED 0.25
Compound (SMILES): CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(Nc3ccccc3)cc12
InChIKey: YLFCUUAEVUYDPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 360.38, ALogP 5.6, HBA 4, HBD 2, PSA 49.84, QED 0.64
Compound (SMILES): CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](O)CC[C@@H]1C
InChIKey: BKRRCBIYORMPBI-UTOUFFQASA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 in VEGF-stimulated human U251 cells by PLAP reporter gene assay
Measurement: IC50 = 307.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 496.69, ALogP 3.67, HBA 7, HBD 4, PSA 119.75, QED 0.23
Compound (SMILES): CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCc1ccc(O)cc1)C(C)CC
InChIKey: RZHVVXDUYUESJI-CPWCDSSXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition Assay: Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihydrogen sodium orthophosphate, 1 mM EDTA, 5 mM DTT, pH 6.25 for cathepsin B and cathepsin Land 100 mM Tris, 0.1% CHAPS, 10% sucrose, 10 mM DTT, pH 7.4 for caspase-3. Concentrations of substrates during the measurement were 10 nM (legumain, cathepsin Land caspase-3) and 50 nM (cathepsin B) and concentration of enzymes were 100 nM for cathepsin Land caspase-3, 270 nM for legumain and 360 nM for cathepsin B. Each enzyme was incubated with inhibitor concentrations ranging from 1 nM to 1 mM in the presence of the substrates.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 392.45, ALogP 0.91, HBA 6, HBD 3, PSA 117.26, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2CC1CCNCC1
InChIKey: UUXPLQHZTQRNPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 342.38, ALogP 1.92, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)nc1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: IYVUNPAVFASLSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.42, ALogP 2.86, HBA 9, HBD 2, PSA 120.56, QED 0.46
Compound (SMILES): COc1ncc(-c2nn(C(C)C)c3ncnc(N)c23)c(OC)n1
InChIKey: GTXKSDZLEOURPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.34, ALogP 1.46, HBA 9, HBD 1, PSA 113.86, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: DUPSNQFPAJUAKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc(N)c(O)c2)c2c(N)ncnc21
InChIKey: MPUATQFVQOUAJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 284.32, ALogP 1.94, HBA 7, HBD 3, PSA 115.87, QED 0.49
Compound (SMILES): Cn1nc(-c2cccc(-c3ccccc3)c2)c2c(N)ncnc21
InChIKey: OJYDVUFMZAPIDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.35, ALogP 3.28, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c12
InChIKey: ZOGBDFHHTSGOKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.33, ALogP 3.27, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: PCPZDHWQPMHSIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 289.34, ALogP 3.25, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c2c(N)ncnc21
InChIKey: PFRDPPRTLFHGLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 392.46, ALogP 4.39, HBA 8, HBD 1, PSA 100.85, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)n1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
InChIKey: FASPJDRKOSUHHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP 4.93, HBA 8, HBD 1, PSA 100.85, QED 0.5