lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCCN1CCCC1
InChIKey: FWDODVLDFMFFSW-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): c1cc(CCN2CCCC2)cc(N2CCC(N3CCCC3)CC2)c1
InChIKey: XXCKYCGUYJJDNV-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.52, ALogP 3.39, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): c1cc(CN2CCCC2)cc(N2CCC(N3CCCC3)CC2)c1
InChIKey: ALCYGWOERAZZMT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.49, ALogP 3.35, HBA 3, HBD 0, PSA 9.72, QED 0.84
Compound (SMILES): c1cc(CN2CCCC2)ccc1CCN1CCCC1
InChIKey: MTKDNSQQIKTFKL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.41, ALogP 2.92, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): O=C(CCc1ccc(N2CCC(N3CCCC3)CC2)cc1)N1CCCC1
InChIKey: WFWJFGLKDLIHNR-UHFFFAOYSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of 53BP1 (1485 to 1611) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.53, ALogP 3.31, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=C(c1cccc(N2CCC(N3CCCC3)CC2)c1)N1CCCC1
InChIKey: GLVDSONNKQDAAG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.47, ALogP 2.99, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1N1CCC(N2CCCC2)CC1
InChIKey: REPIJHKQOSLTCT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.6, ALogP 3.82, HBA 4, HBD 0, PSA 12.96, QED 0.78
Compound (SMILES): c1ccc(N2CCC(N3CCCC3)CC2)cc1
InChIKey: LCAKFHXFWLOMOH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of His-tagged L3MBTL1 (unknown origin) using H4K20Me1 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): N#CC1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: LKEALVSMXXPYRO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.53, ALogP 3.14, HBA 4, HBD 0, PSA 33.51, QED 0.82
Compound (SMILES): O=C1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: XPRMMXSSYNEQNJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.5, ALogP 2.57, HBA 4, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCC1
InChIKey: FFZGWBSRYWDJRA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.49, ALogP 3, HBA 3, HBD 0, PSA 9.72, QED 0.83
Compound (SMILES): FC1(F)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: AEYVAJNKQKQKNS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.47, ALogP 3.24, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): OCC1(CO)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: UQWZXIGMFNPJOM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.54, ALogP 1.58, HBA 5, HBD 2, PSA 50.18, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIKey: NOCUONZWVUULHS-BJKOFHAPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant SK1 (unknown origin) using sphingosine and [gamma-32P]ATP as substrate after 30 mins
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 504.7, ALogP 7.19, HBA 3, HBD 4, PSA 64.52, QED 0.13
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: NPUXORBZRBIOMQ-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of His6 tagged human SphK1 expressed in Sf21 cells using FITC-sphingosine as substrate preincubated for 90 mins prior substrate addition by Caliper assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 465.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): N#Cc1cc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)ccc1NCCN1CCOCC1
InChIKey: DGTHDIWCIRLHKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 573.5, ALogP 3.67, HBA 10, HBD 1, PSA 112.62, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1CSc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: PPSPPIRHPDOJQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.37, ALogP 5.73, HBA 7, HBD 0, PSA 73.33, QED 0.22
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: SDWPGKZBVXCVMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.35, ALogP 4.24, HBA 8, HBD 1, PSA 119.5, QED 0.33
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: UMRJPGNJODYIJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.36, ALogP 4.41, HBA 8, HBD 0, PSA 107.47, QED 0.3
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1Nc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: LYAYBCCELIWBAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.29, ALogP 5.18, HBA 7, HBD 1, PSA 85.36, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1CS(=O)(=O)c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: JRYMYMCSCRHQMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.36, ALogP 4.41, HBA 8, HBD 0, PSA 107.47, QED 0.3
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: NMWILMJPOZSGLP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.38, ALogP 4.26, HBA 8, HBD 0, PSA 110.71, QED 0.29
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=c1/scc(-c2cnn3ccc(Br)cc23)n1C
InChIKey: XGBTUBXCSIMWQZ-DYTRJAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.38, ALogP 3.67, HBA 8, HBD 0, PSA 111.87, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cccc(Sc2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: SZWFCWXRNYXABD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.31, ALogP 5.28, HBA 7, HBD 0, PSA 73.33, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc([S+]([O-])c2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: OMVNUIYYQUVZGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 449.31, ALogP 4.3, HBA 7, HBD 0, PSA 96.39, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: FHINVQUPZWBTCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 465.31, ALogP 3.96, HBA 8, HBD 0, PSA 107.47, QED 0.33
Compound (SMILES): Cc1ccccc1[S+]([O-])c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: WEDZUJXFVYHEDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.34, ALogP 4.7, HBA 5, HBD 0, PSA 53.25, QED 0.45
Compound (SMILES): N#Cc1ccc(F)c([S+]([O-])c2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: UNTDJUFUITUYFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.31, ALogP 4.4, HBA 6, HBD 0, PSA 77.04, QED 0.44
Compound (SMILES): N#Cc1ccc(F)c(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: KBOVYMDGZOKMKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.31, ALogP 4.06, HBA 7, HBD 0, PSA 88.12, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)ccc1F
InChIKey: IRTROSUCMWUDCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.31, ALogP 4.06, HBA 7, HBD 0, PSA 88.12, QED 0.43
Compound (SMILES): CN(C)CCN(C)c1ccc(C#N)cc1[S+]([O-])c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: POWYBYXCXUFOQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 529.49, ALogP 4.26, HBA 8, HBD 0, PSA 83.52, QED 0.33
Compound (SMILES): CN(C)CCN(C)c1ccc(C#N)cc1S(=O)(=O)c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: URLXQHYARSRZNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 545.49, ALogP 3.92, HBA 9, HBD 0, PSA 94.6, QED 0.35
Compound (SMILES): CN(C)CCN(C)c1ccc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)cc1C#N
InChIKey: OIRVPQXQDVDBSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.49, ALogP 3.92, HBA 9, HBD 0, PSA 94.6, QED 0.35
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H]1CCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: ZQFBYVCYUBGNOI-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.49, ALogP 1.98, HBA 8, HBD 1, PSA 133.64, QED 0.46
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CCCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: AJBRRCISJUTULW-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 2.37, HBA 8, HBD 1, PSA 133.64, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H]1CCCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: AJBRRCISJUTULW-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 2.37, HBA 8, HBD 1, PSA 133.64, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: ORZNCWRPTYGJAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 2.37, HBA 8, HBD 1, PSA 133.64, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: YDSNBISXJJKDQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.49, ALogP 1.93, HBA 8, HBD 0, PSA 124.85, QED 0.44
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: LTNJMQXCQPMCDI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 2.32, HBA 8, HBD 0, PSA 124.85, QED 0.43
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)NC1CN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: GMCLRJLYXJKKBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.4, ALogP 2.04, HBA 7, HBD 1, PSA 116.57, QED 0.53
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@H]1CCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: GTAIAJNEPXXYIE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.43, HBA 7, HBD 1, PSA 116.57, QED 0.52
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: GTAIAJNEPXXYIE-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.43, HBA 7, HBD 1, PSA 116.57, QED 0.52
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@H]1CCCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: CHZQEZTXBNJLKB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.46, ALogP 2.82, HBA 7, HBD 1, PSA 116.57, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: CHZQEZTXBNJLKB-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.46, ALogP 2.82, HBA 7, HBD 1, PSA 116.57, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: YPZDVICKFMZPOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.46, ALogP 2.82, HBA 7, HBD 1, PSA 116.57, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: MYHOYMBKYWNWSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.38, HBA 7, HBD 0, PSA 107.78, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: NPLWAYSYIBJAQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.27, ALogP 5.1, HBA 6, HBD 0, PSA 73.33, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1Cc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: MCUVKXKQXHMEHX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.3, ALogP 5.03, HBA 6, HBD 0, PSA 73.33, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)C/C=C/c1cnn2ccc(Br)cc12
InChIKey: LMIJAEPPXWCTDH-NSCUHMNNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.29, ALogP 3.8, HBA 6, HBD 0, PSA 94.58, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(c2cnn3ccc(Br)cc23)C1
InChIKey: LQVKBARVOIWJGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.33, ALogP 3.49, HBA 6, HBD 0, PSA 97.82, QED 0.43
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC(c2cnn3ccc(Br)cc23)C1
InChIKey: KCXDKVAJZGKNIR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.36, ALogP 3.88, HBA 6, HBD 0, PSA 97.82, QED 0.42
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(c2cnn3ccc(Br)cc23)CC1
InChIKey: HVJQVTHCASYNAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.36, ALogP 3.88, HBA 6, HBD 0, PSA 97.82, QED 0.42
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(c2cnn3ccc(Br)cc23)CC1
InChIKey: MFMUEZOGVNMZEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.3, ALogP 4.33, HBA 5, HBD 0, PSA 80.75, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: YEWAXQPYHVTIGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.46, ALogP 1.59, HBA 8, HBD 1, PSA 133.64, QED 0.47
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: ZQFBYVCYUBGNOI-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.49, ALogP 1.98, HBA 8, HBD 1, PSA 133.64, QED 0.46
Compound (SMILES): CC(=O)c1csc(Nc2ccc(Cl)cc2)n1
InChIKey: DQXYGEOCHXLMRH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using ARTKQTARKSTGGKAPRKQLA-biotin as substrate after 90 mins by AlphaScreen assay
Measurement: IC50 = 249000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 252.73, ALogP 3.74, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)C(F)(F)F
InChIKey: BARACUBOJOWDRD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.75, ALogP 3.73, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: YBOUDAABUSATHI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 364.88, ALogP 4.57, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: UAJRSUAVAYGGSR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 364.88, ALogP 4.57, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: QWEOQGGBJIGRQK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 380.88, ALogP 4.27, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: GSBIRGWAJWLMJK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 76050 nM (pChEMBL 4.119999885559082)
Descriptors: MW 380.88, ALogP 4.27, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc(-c2ccccc2)c1
InChIKey: HCSYGFCPFMHYLS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 426.95, ALogP 5.93, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1Cl
InChIKey: FPRUEXALZLVLEK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.3, ALogP 4.92, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: LSQLRLNLFOSQAJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 395.85, ALogP 4.17, HBA 6, HBD 1, PSA 102.2, QED 0.52
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1
InChIKey: CSPBLLKKXOBOGC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 430.74, ALogP 4.42, HBA 5, HBD 1, PSA 71.95, QED 0.66
Compound (SMILES): Cn1nccc1-c1cncc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: URDAVWZYXJPPLN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 431.93, ALogP 4.06, HBA 7, HBD 1, PSA 89.77, QED 0.51
Compound (SMILES): Cc1nccc(-c2cncc(S(=O)(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c2)n1
InChIKey: SZCBTEHLZMTBAL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 443.94, ALogP 4.42, HBA 7, HBD 1, PSA 97.73, QED 0.49
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1cccc(Cl)c1
InChIKey: NMGXNNGDUQZNHW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 350.85, ALogP 4.26, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): O=S(=O)(Nc1nc(-c2cccc(Cl)c2)cs1)c1cccc(Cl)c1
InChIKey: DUYCOVJCVSWTRD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 385.3, ALogP 4.92, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NS(=O)(=O)c3cccc(Cl)c3)n2)cc1
InChIKey: XCHFEUWVAVUQHY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 395.85, ALogP 4.17, HBA 6, HBD 1, PSA 102.2, QED 0.52
Compound (SMILES): O=C(OCO)c1cccc(-c2csc(NS(=O)(=O)c3cccc(Cl)c3)n2)c1
InChIKey: OCKPWRDETNBRLF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 424.89, ALogP 3.37, HBA 7, HBD 2, PSA 105.59, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nc(-c2cccc(Br)c2)cs1)c1cccc(Cl)c1
InChIKey: DWJJVZYXWQSMLY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 429.75, ALogP 5.03, HBA 4, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): COc1cccc(-c2csc(NS(=O)(=O)c3cccc(Cl)c3)n2)c1
InChIKey: NDGMGUFDARHILW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 380.88, ALogP 4.27, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): COc1ccc(-c2csc(NS(=O)(=O)c3cccc(Cl)c3)n2)cc1
InChIKey: CHIICTWTPDEYMK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 380.88, ALogP 4.27, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cccc(Cl)c1
InChIKey: QURSVRLOJHJDBO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 408.89, ALogP 4.04, HBA 6, HBD 1, PSA 77.52, QED 0.7
Compound (SMILES): COc1ncccc1CNC1CC1c1ccccc1
InChIKey: NPKNICGBPBZUFV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 > 37500 nM (pChEMBL 4.426000118255615)
Descriptors: MW 254.33, ALogP 2.74, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1O
InChIKey: GLDUJMZOGFOUNC-FYJGNVAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.91, ALogP 2.22, HBA 6, HBD 2, PSA 108.3, QED 0.55
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-LJQANCHMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cc5ccccc5[nH]4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VUPZILNQZIYJOJ-KLICCBINSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.38, ALogP 1.19, HBA 7, HBD 4, PSA 116.42, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cccc5c4sc4ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZBTSLXVJHBCKDN-UGTJMOTHSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.49, ALogP 3.08, HBA 8, HBD 3, PSA 100.63, QED 0.4
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cccc5c4Oc4ccccc4S5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WGWUFSJMBGMLEW-NSOPBCBCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 449.49, ALogP 2.97, HBA 9, HBD 3, PSA 109.86, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FWRXZGDLGSIGGY-BNGXUDDSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 379.78, ALogP 1.5, HBA 7, HBD 3, PSA 100.63, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YDFDPJMFPYUNBI-NHASGABXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 659.8, ALogP 8.11, HBA 9, HBD 3, PSA 136.16, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRYWEXOHQUQLNN-CSEBVFCESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 649.77, ALogP 7.71, HBA 10, HBD 3, PSA 149.3, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JDPXXMXOBNBYFI-CSEBVFCESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 649.77, ALogP 7.71, HBA 10, HBD 3, PSA 149.3, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZFJGCEAPNFHFJI-UGUWQOMFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 665.83, ALogP 8.17, HBA 10, HBD 3, PSA 136.16, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QXJNCSDBNUZWSJ-CSEBVFCESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 665.83, ALogP 8.17, HBA 10, HBD 3, PSA 136.16, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZVGOFPBCGSDWBS-GBIKHXGCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 699.83, ALogP 8.86, HBA 10, HBD 3, PSA 149.3, QED 0.05
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CNTFQKUEWJRUPU-KLICCBINSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 367.36, ALogP 1.46, HBA 8, HBD 3, PSA 113.77, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cc5ccccc5s4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LWIFUKWUSVIFBD-MYFFOXHASA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 383.43, ALogP 1.92, HBA 8, HBD 3, PSA 100.63, QED 0.5
Compound (SMILES): O=C(O)c1ccc(OCc2ccccc2)cc1
InChIKey: AQSCHALQLXXKKC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 228.25, ALogP 2.96, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: UULDEJYFSBSBCA-PRDVVYQQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide amide/Keap1 Kelch domain (unknown origin) interaction after 30 mins by fluorescence polarization assay
Measurement: EC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1093.15
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: CKGVUWHGRYRYNE-BMNRKXRESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki <= 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 486.44, ALogP 4.27, HBA 7, HBD 4, PSA 166.73, QED 0.21
Compound (SMILES): CCOC(=O)C1CCCCN1c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: NMCRRSVXBVKKFL-ZENAZSQFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using S-2222 as substrate after 15 mins by spectrophotometry
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 492, ALogP 4.08, HBA 7, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)C(=O)C1
InChIKey: FBSPBKVAYDDUBU-JRZJBTRGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using S-2222 as substrate after 15 mins by spectrophotometry
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 505.98, ALogP 3.46, HBA 7, HBD 1, PSA 105.25, QED 0.58
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: DKZVDNUNOWIRLO-CVRLYYSRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using S-2222 as substrate after 15 mins by spectrophotometry
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 477.93, ALogP 2.98, HBA 6, HBD 2, PSA 116.25, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
InChIKey: HJXXLWJVOUFOKH-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using S-2222 as substrate after 15 mins by spectrophotometry
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 492, ALogP 3.94, HBA 7, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CCOC(=O)C1CCCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)C1
InChIKey: ABXJLQSCNDLRCW-PKHIMPSTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using S-2222 as substrate after 15 mins by spectrophotometry
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 492, ALogP 3.94, HBA 7, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC(C(=O)O)C3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: ZOWMKLHSGTVTCE-VYIIXAMBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using S-2222 as substrate after 15 mins by spectrophotometry
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 463.94, ALogP 3.46, HBA 6, HBD 2, PSA 99.18, QED 0.68
Compound (SMILES): CCNC(=O)N1Cc2cc(-c3c[nH]nc3C3CC3)cnc2C1
InChIKey: JNWFZQZGJWEPFC-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human hematopoietic prostaglandin D2 synthase by rapid fire mass spectrometry assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.36, ALogP 2.39, HBA 3, HBD 2, PSA 73.91, QED 0.91
Compound (SMILES): O=C(NC1CCCC1)N1Cc2cc(-c3c[nH]nc3C3CC3)cnc2C1
InChIKey: JYCOGWKRSNILED-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human hematopoietic prostaglandin D2 synthase by rapid fire mass spectrometry assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.43, ALogP 3.32, HBA 3, HBD 2, PSA 73.91, QED 0.9
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) using Notch1 substrate assessed as Notch1-NICD production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) using Notch1 substrate assessed as Notch1-NICD production
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
Compound (SMILES): O=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIKey: PRBJMPPJVJEDLT-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells assessed as reduction of ATP-induced in chloride conductance preincubated for 5 mins followed by ATP addition by short-circuit current assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.41, ALogP 4.77, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)c1
InChIKey: LKICMQMHZFJRET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.22, ALogP 5.5, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)c1
InChIKey: NALORHJERVJDAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.22, ALogP 5.2, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)cc1
InChIKey: SHRSCPGVKMSERI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 361.19, ALogP 5.1, HBA 5, HBD 1, PSA 80.95, QED 0.52
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)c(Cl)c1
InChIKey: GWLGINJPBRZAAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.08, ALogP 6.5, HBA 3, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): COc1ccc(-c2ccnc(Nc3cccc(OC)c3)n2)cc1
InChIKey: ZLBNSSWEZVXZQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 307.35, ALogP 3.9, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: OHGBILNRIZCPCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 311.77, ALogP 4.55, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: PPLNMTFNEBUKKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 322.32, ALogP 3.8, HBA 6, HBD 1, PSA 90.18, QED 0.57