lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2Cl)CC1
InChIKey: JFBTWUTWFGXZLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.3, ALogP 4.39, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccccc3OC)cc2Cl)CC1
InChIKey: WKPWPQPLJKMEQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 373.88, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2Cl)CC1
InChIKey: UPEXLJSFWIFHBM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO-K1 cells coexpressing Gqi5 chimeric G-protein assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 357.89, ALogP 4.04, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): NCC(Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: ARKBMNLTGFBKCG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 581.92, ALogP 7.25, HBA 3, HBD 1, PSA 55.56, QED 0.18
Compound (SMILES): CNCC(Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: AUJWASLBKNLABL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 595.95, ALogP 7.51, HBA 3, HBD 1, PSA 41.57, QED 0.16
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FNVZIUZHHCMTFP-OXJNMPFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 436.36, ALogP 4.83, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): CC[C@@H]1c2c[nH]nc2C[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PUBWZOHDDYWHMC-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 125.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIKey: YAYGKNVDBLFWFW-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2780 cells assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.52, ALogP 1.56, HBA 7, HBD 4, PSA 143.06, QED 0.22
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIKey: MWMRJYLEVAWDDL-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by fluorometric assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 471.49, ALogP 0.93, HBA 7, HBD 3, PSA 142.11, QED 0.21
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIKey: WMJKIJLFVOMJDF-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by fluorometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 527.6, ALogP 2.3, HBA 7, HBD 2, PSA 133.32, QED 0.2
Compound (SMILES): O=C(CSc1cc(-c2nn(CC(O)CN3CCC(c4ccccn4)CC3)c3c2CNCC3)ccc1C(F)(F)F)N1CCCC1
InChIKey: SZNPKYOGIQSLQI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 628.76, ALogP 4.56, HBA 8, HBD 2, PSA 86.52, QED 0.34
Compound (SMILES): O=C(CSc1cc(-c2nn(CC(O)CN3CCC(c4ccccn4)CC3)c3c2CN(C(=O)CO)CC3)ccc1C(F)(F)F)N1CCOCC1
InChIKey: WAWVBVJOBWMYGT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 702.8, ALogP 3.03, HBA 10, HBD 2, PSA 124.26, QED 0.31
Compound (SMILES): O=C(CSc1cc(-c2nn(CC(O)CN3CCC(c4ccccn4)CC3)c3c2CNCC3)ccc1C(F)(F)F)N1CCOCC1
InChIKey: SFTHNDMBWMEDRI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 644.76, ALogP 3.8, HBA 9, HBD 2, PSA 95.75, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@H](O)C4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1
InChIKey: OYXMEFKTEQQIOT-SKCDSABHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 722.86, ALogP 3.21, HBA 10, HBD 2, PSA 132.1, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCCC4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1
InChIKey: ODBZHMYVWOXQFV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 720.88, ALogP 4.63, HBA 9, HBD 1, PSA 111.87, QED 0.3
Compound (SMILES): C[C@H]1CCCCN1CC(O)Cn1nc(-c2ccc(C(F)(F)F)c(SCC(=O)N3CCOCC3)c2)c2c1CCN(S(C)(=O)=O)C2
InChIKey: HCWXJCDBLQPFAD-AIBWNMTMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 659.8, ALogP 3.07, HBA 9, HBD 1, PSA 108.21, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1
InChIKey: UPUOSGCRLVBNGG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 706.86, ALogP 4.24, HBA 9, HBD 1, PSA 111.87, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@@H](O)C4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1
InChIKey: OYXMEFKTEQQIOT-IKOFQBKESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 722.86, ALogP 3.21, HBA 10, HBD 2, PSA 132.1, QED 0.3
Compound (SMILES): Cc1noc(C2CCN(CCCn3nc(-c4ccc(C(F)(F)F)c(SCC(=O)N5CCOCC5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)n1
InChIKey: HWGUTLJEAZNESW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 711.83, ALogP 3.8, HBA 11, HBD 0, PSA 126.9, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2CCCN2CCC(C(=O)N3CCCC3)CC2)C1
InChIKey: ZGMTUAKIQZODBD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 710.89, ALogP 4.33, HBA 8, HBD 0, PSA 99.06, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: RPHMLZQVRGKSSS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 792.9, ALogP 3.09, HBA 11, HBD 1, PSA 137.75, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CC(O)CN2CCC(c3ccccc3F)CC2)C1
InChIKey: LKZUMSQGOOWFGY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 739.86, ALogP 4.22, HBA 9, HBD 1, PSA 108.21, QED 0.24
Compound (SMILES): COc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: BVQMJJWVIWSXBH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 751.89, ALogP 4.09, HBA 10, HBD 1, PSA 117.44, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1
InChIKey: GMALOPFMKHYUIT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 722.86, ALogP 3.47, HBA 10, HBD 1, PSA 121.1, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)NCc4ccccc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: FPPJTYKHAOKOGW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 732.9, ALogP 4.77, HBA 8, HBD 1, PSA 107.85, QED 0.27
Compound (SMILES): CN1CCN(C(=O)CSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIKey: APAYPCUJJFQAJM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 725.9, ALogP 3.23, HBA 9, HBD 0, PSA 102.3, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: HWPGUTYLDOJLNF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 710.89, ALogP 4.47, HBA 8, HBD 0, PSA 99.06, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: LSWBYDIMJFGSNE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 712.86, ALogP 3.31, HBA 9, HBD 0, PSA 108.29, QED 0.35
Compound (SMILES): CC1CCCN1C(=O)CSc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIKey: AMHJJJMVBWDMGX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 710.89, ALogP 4.47, HBA 8, HBD 0, PSA 99.06, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCC(O)C4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: DPEWOEVHBFUSOR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 712.86, ALogP 3.05, HBA 9, HBD 1, PSA 119.29, QED 0.37
Compound (SMILES): CC1CCN(C(=O)CSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIKey: QAGZDHFWBIRVRU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 724.92, ALogP 4.71, HBA 8, HBD 0, PSA 99.06, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCC(CO)CC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: ZSFYNLVTOZUTCL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 740.91, ALogP 3.69, HBA 9, HBD 1, PSA 119.29, QED 0.35
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2CC(O)CN2CCC(C(C)(C)O)CC2)C1
InChIKey: QMRXULKWYQUBRF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 651.8, ALogP 4.03, HBA 8, HBD 2, PSA 102.14, QED 0.4
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2CC(O)CN2CCC(C)CC2)C1
InChIKey: JZYAJDNHXDGGCE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 607.74, ALogP 4.28, HBA 7, HBD 1, PSA 81.91, QED 0.45
Compound (SMILES): COc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)c3c2CCNC3)CC1
InChIKey: QUUKJTUMCJOCFF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 657.8, ALogP 5.18, HBA 8, HBD 2, PSA 82.86, QED 0.29
Compound (SMILES): COc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCNC3)CC1
InChIKey: ZUZALNURNUOFEB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 673.8, ALogP 4.41, HBA 9, HBD 2, PSA 92.09, QED 0.31
Compound (SMILES): COc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCN(C(C)=O)C3)CC1
InChIKey: CWGVZYZWFMYXPV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 715.84, ALogP 4.67, HBA 9, HBD 1, PSA 100.37, QED 0.3
Compound (SMILES): COc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCN(C(=O)CO)C3)CC1
InChIKey: PIVRSNHLVOKPEY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 731.84, ALogP 3.65, HBA 10, HBD 2, PSA 120.6, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: PXBISOJLYDVHAZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 696.86, ALogP 4.08, HBA 8, HBD 0, PSA 99.06, QED 0.35
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3cn[nH]c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PNGVIQNFVXLGMA-IZPDVVDKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 553.48, ALogP 6.51, HBA 3, HBD 1, PSA 58.22, QED 0.37
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3cnn(C)c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JYKUBOMZRYPVJA-BIYSMUELSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 567.5, ALogP 6.52, HBA 4, HBD 0, PSA 47.36, QED 0.33
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3cnn(Cc4ccccc4)c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZQYIOYYNSJMENO-MGQAZMLPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 643.6, ALogP 8.04, HBA 4, HBD 0, PSA 47.36, QED 0.19
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ncco3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZSTXQOIXRLPQDS-QTKGOVLGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 554.46, ALogP 6.78, HBA 4, HBD 0, PSA 55.57, QED 0.33
Compound (SMILES): Cc1noc(C)c1C1=CC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2C1
InChIKey: VXQHNGNZVKSUJZ-JJQQXIGVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 582.52, ALogP 7.4, HBA 4, HBD 0, PSA 55.57, QED 0.29
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)c(F)s1)C1CCOCC1
InChIKey: WPUCUMPNTFVXFM-RTFZILSDSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 524.66, ALogP 4.29, HBA 6, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)c(C#N)s1)C1CCOCC1
InChIKey: AHPDFXKGRWZGMR-WYRQLCSISA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 531.68, ALogP 4.02, HBA 7, HBD 2, PSA 107.35, QED 0.48
Compound (SMILES): Nc1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)n1
InChIKey: KFHXWAOFTXCHCN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 451.96, ALogP 7.29, HBA 4, HBD 1, PSA 53.07, QED 0.29
Compound (SMILES): Nc1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)n1
InChIKey: FMDGWGCVQHGFLG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 452.95, ALogP 6.69, HBA 5, HBD 1, PSA 65.96, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1
InChIKey: COKADSMBFNSRTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 543.63, ALogP 3.41, HBA 9, HBD 3, PSA 124.97, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5[C@H](CO)CC[C@@H]5CO)n4)cc3)cc2)CC1
InChIKey: POFONHKXJBWUGT-IQSWHWFKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 629.77, ALogP 2.62, HBA 11, HBD 4, PSA 142.45, QED 0.29
Compound (SMILES): CC(C)Nc1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIKey: ZQNIPFMWTKDZHF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 2506 nM (pChEMBL 5.599999904632568)
Descriptors: MW 557.7, ALogP 4.12, HBA 9, HBD 3, PSA 110.78, QED 0.4
Compound (SMILES): CC(C)N(C)c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIKey: DWZMKBJNBGZSNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 4766 nM (pChEMBL 5.320000171661377)
Descriptors: MW 571.73, ALogP 4.15, HBA 9, HBD 2, PSA 101.99, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCSCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: NPYFLTXFUHLLOO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 601.78, ALogP 3.86, HBA 10, HBD 2, PSA 101.99, QED 0.43
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIKey: WMKLUVRZTYMYLT-BQEUZBSESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 599.74, ALogP 3.53, HBA 10, HBD 2, PSA 111.22, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C5=CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: NDLMLALBYLJOIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 582.71, ALogP 4.11, HBA 9, HBD 2, PSA 107.98, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: LNVKHFXQPAKJJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 584.73, ALogP 4.2, HBA 9, HBD 2, PSA 107.98, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2nc(C3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc(N2CCNCC2)cc1
InChIKey: NHZTZOWHFHJNQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 570.7, ALogP 3.85, HBA 9, HBD 3, PSA 116.77, QED 0.41
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: DLKUYIIKKUMCAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 598.75, ALogP 4.59, HBA 9, HBD 2, PSA 107.98, QED 0.4
Compound (SMILES): CC(C)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: OWVAIPMROIYIPC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 612.78, ALogP 4.97, HBA 9, HBD 2, PSA 107.98, QED 0.38
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: UCQPCEDBBQGRHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 612.78, ALogP 4.97, HBA 9, HBD 2, PSA 107.98, QED 0.38
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: SDAKRJNIGMBAAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 612.73, ALogP 3.83, HBA 9, HBD 2, PSA 125.05, QED 0.43
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: QUBPQLLMMSZSGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 640.79, ALogP 4.61, HBA 9, HBD 2, PSA 125.05, QED 0.38
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: XPSDBVZHYGJDST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 640.79, ALogP 4.61, HBA 9, HBD 2, PSA 125.05, QED 0.38
Compound (SMILES): CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(C4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: DTUJUZUXGBVDHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 600.72, ALogP 3.74, HBA 9, HBD 3, PSA 133.84, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(C4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: SZQLHKIRUFFCBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 573.7, ALogP 4.38, HBA 9, HBD 2, PSA 113.97, QED 0.38
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIKey: FFOSMKDQFMVOLX-QJYLRPAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 585.71, ALogP 3.18, HBA 10, HBD 3, PSA 120.01, QED 0.4
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5CCOC[C@H]5C)n4)cc3)cc2)CC1
InChIKey: UEDDKSHVEFFQBG-XPCYEKABSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 613.77, ALogP 3.92, HBA 10, HBD 2, PSA 111.22, QED 0.41
Compound (SMILES): CC(C)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5CCOC[C@H]5C)n4)cc3)cc2)CC1
InChIKey: UTPMWUPXMZXWPP-URCVZGBWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 627.79, ALogP 4.31, HBA 10, HBD 2, PSA 111.22, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIKey: YKVNJQGTRMCVSV-YJIDBOMVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 627.79, ALogP 4.31, HBA 10, HBD 2, PSA 111.22, QED 0.39
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5CCOC[C@H]5C)n4)cc3)cc2)CC1
InChIKey: FGHCWWRKFHRERP-URCVZGBWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 655.8, ALogP 3.94, HBA 10, HBD 2, PSA 128.29, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIKey: CKBQNLZZMPQJMA-QJYLRPAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 615.74, ALogP 3.07, HBA 10, HBD 3, PSA 137.08, QED 0.33
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIKey: NUUSKGDTQXETAP-ZUOMXFFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 588.71, ALogP 3.72, HBA 10, HBD 2, PSA 117.21, QED 0.38
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2C[C@@H]3C[C@H]2CO3)n1
InChIKey: XMMFMVWGYWXPAF-CZAAIQMYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 1896 nM (pChEMBL 5.71999979019165)
Descriptors: MW 488.55, ALogP 2.78, HBA 9, HBD 2, PSA 117.63, QED 0.56
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: VIICPZNFKCGPJK-QZTJIDSGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 490.57, ALogP 3.03, HBA 9, HBD 2, PSA 117.63, QED 0.56
Compound (SMILES): Fc1ccc(-c2n[nH]c(C3CCNCC3)c2-c2ccncc2)cc1
InChIKey: JWYBOCFZMDDWKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 322.39, ALogP 3.74, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): CN1CCC(c2[nH]nc(-c3ccc(F)cc3)c2-c2ccncc2)CC1
InChIKey: ZHMQJYBCKHCLTD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 336.41, ALogP 4.09, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CC(=O)N1CCC(c2[nH]nc(-c3ccc(F)cc3)c2-c2ccncc2)CC1
InChIKey: SKZVJZQVXSCUCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 364.42, ALogP 4, HBA 3, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: FULHSULYTYVOGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 352.87, ALogP 4.6, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CN1CCC(c2[nH]nc(-c3cccc(Cl)c3)c2-c2ccncc2)CC1
InChIKey: RPEOVNFMEZECTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 352.87, ALogP 4.6, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): COc1ccc(OCc2ccccn2)c(CCCNC(C)=O)c1
InChIKey: NCALHGWOQMIBAA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 314.38, ALogP 2.74, HBA 4, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): COc1cc(CCCNC(C)=O)ccc1OCc1ccccc1
InChIKey: CKTYNRYIIZDJHS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 313.4, ALogP 3.34, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCC(=O)NCCCc1ccc(OCc2ccccc2)c(OC)c1
InChIKey: ZCVBCVIOZUWBAN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.42, ALogP 3.73, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1
InChIKey: JVJAREODIMVDGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 564.66, ALogP 3.62, HBA 8, HBD 0, PSA 82.53, QED 0.36
Compound (SMILES): Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1
InChIKey: IBPVXAOOVUAOKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 490.56, ALogP 4.2, HBA 7, HBD 1, PSA 68.1, QED 0.45
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: NYFHLMPBJJJPCI-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 337.42, ALogP 3.35, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O
InChIKey: XQRUWZMHPKNIDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha by scintillation proximity assay
Measurement: Kd = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 434.45, ALogP 3.87, HBA 5, HBD 1, PSA 68.92, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIKey: BTFCCPKDGZFGPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.45, ALogP 3.87, HBA 5, HBD 1, PSA 68.92, QED 0.53
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2cnn(-c3ccc(F)cc3F)c21
InChIKey: ONVFZPXWBQZKQL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.47, ALogP 4.35, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: WWMWBLWTLDFTOG-ARFHVFGLSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 403.83, ALogP 1.28, HBA 8, HBD 2, PSA 115.03, QED 0.68
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(Cl)c(Cl)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: WIFKLHLTMFBZJV-ARFHVFGLSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 438.27, ALogP 1.93, HBA 8, HBD 2, PSA 115.03, QED 0.64
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccccn4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: KEBQIHFEQIBHOQ-RRFJBIMHSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV1 thymidine kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 370.37, ALogP 0.02, HBA 9, HBD 2, PSA 127.92, QED 0.66
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3nncc3-c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: ZGLKLXLPRAAAMO-NUEKZKHPSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 369.38, ALogP 0.62, HBA 8, HBD 2, PSA 115.03, QED 0.7
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3nncc3-c3ccc(Cl)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: TWLPJSCQTPQHJC-NUEKZKHPSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.83, ALogP 1.28, HBA 8, HBD 2, PSA 115.03, QED 0.68
Compound (SMILES): Cc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: PQQBCUZITMWICX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 403.48, ALogP 4.13, HBA 4, HBD 1, PSA 75.29, QED 0.66
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: NAKOCLNERWRZBE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 405.45, ALogP 3.52, HBA 5, HBD 1, PSA 84.52, QED 0.71
Compound (SMILES): c1ccc(-c2ccc(CCc3nc(CC4CCCC4)c[nH]3)cc2)nc1
InChIKey: SARUJZSBTHIJFH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 331.46, ALogP 4.99, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccn3)cc2)n1
InChIKey: WVAKRQOMAINQPU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 333.48, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccnc3)cc2)n1
InChIKey: XIDSDIGHYCDNCQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 333.48, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccncc3)cc2)n1
InChIKey: MWYNMVOIARFUJK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.48, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C)n3)cc2)n1
InChIKey: VJXWSROEQCKQGJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 347.51, ALogP 5.54, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1
InChIKey: MNZJYJDKCYJKMU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.93, ALogP 6.08, HBA 6, HBD 1, PSA 78.85, QED 0.34
Compound (SMILES): Nc1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)n1
InChIKey: SKVOYCWFAMLWLN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 453.93, ALogP 6.08, HBA 6, HBD 1, PSA 78.85, QED 0.34
Compound (SMILES): Nc1cccc(Cn2c(-c3ccc(Oc4cccs4)cc3)ccc2-c2ccccc2Cl)n1
InChIKey: MORNXTSZIUZECM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 457.99, ALogP 7.35, HBA 5, HBD 1, PSA 53.07, QED 0.29
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(C2CCOCC2)n1
InChIKey: RCOCUXUGYPOUDK-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 475.55, ALogP 3.7, HBA 8, HBD 2, PSA 114.39, QED 0.57
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: XLIAJTYUKXFSJS-QZTJIDSGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 490.57, ALogP 3.03, HBA 9, HBD 2, PSA 117.63, QED 0.56
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: UTIWIXSCWJJPJB-FGZHOGPDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assay
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 588.72, ALogP 2.78, HBA 11, HBD 2, PSA 124.11, QED 0.44