lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ncc(C(F)(F)F)cc2Cl)c2c(N3CCC3)ncnn12
InChIKey: KHQNANAFPIGUSU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.84, ALogP 3.78, HBA 8, HBD 0, PSA 77.03, QED 0.47
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ncc(C(F)(F)F)cc2F)c2c(N3CCC3)ncnn12
InChIKey: LBKIVBZMVKSPDA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 432.39, ALogP 3.26, HBA 8, HBD 0, PSA 77.03, QED 0.46
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(OC)cc3C)c12
InChIKey: YEFQBZSJZYEQFZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 363.43, ALogP 2.86, HBA 8, HBD 1, PSA 82.16, QED 0.6
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(OC)cc3F)c12
InChIKey: YJSNJLPJDKIKLK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 367.39, ALogP 2.69, HBA 8, HBD 1, PSA 82.16, QED 0.6
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(OC)c(F)c3F)c12
InChIKey: JYEHNGRBCCXRGK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.38, ALogP 2.83, HBA 8, HBD 1, PSA 82.16, QED 0.58
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(OC(F)(F)F)cc3)c12
InChIKey: NABBCCRXGDXZJI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 403.37, ALogP 3.44, HBA 8, HBD 1, PSA 82.16, QED 0.56
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(F)cc3)c12
InChIKey: VUVHIAJAZHOGBU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 337.36, ALogP 2.68, HBA 7, HBD 1, PSA 72.93, QED 0.62
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)F)cc2)c2c(N3CCC3)ncnn12
InChIKey: UOGMGZCNNHDSEH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 395.42, ALogP 3.65, HBA 7, HBD 0, PSA 64.14, QED 0.53
Compound (SMILES): Cc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)cc1Cl
InChIKey: FBRTUUYRZMTTNQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 393.88, ALogP 3.67, HBA 7, HBD 0, PSA 64.14, QED 0.53
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2C#N)c2c(N3CCC3)ncnn12
InChIKey: NVUKMMFMFXNIKC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 0.959 nM (pChEMBL 9.020000457763672)
Descriptors: MW 438.42, ALogP 3.6, HBA 8, HBD 0, PSA 87.93, QED 0.49
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CC(F)C5)c34)cnn2C)c(Cl)c1
InChIKey: BXFYXUFELPTDMH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 427.87, ALogP 3.32, HBA 8, HBD 0, PSA 73.37, QED 0.5
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(F)cc2F)c2c(N3CCC3)ncnn12
InChIKey: NAOBHLKOLMPKIN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 7.55 nM (pChEMBL 8.119999885559082)
Descriptors: MW 381.39, ALogP 2.99, HBA 7, HBD 0, PSA 64.14, QED 0.55
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(Cl)c1
InChIKey: BDUYUPXVWMIGPP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 0.761 nM (pChEMBL 9.119999885559082)
Descriptors: MW 409.88, ALogP 3.37, HBA 8, HBD 0, PSA 73.37, QED 0.51
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1c(-c2nc(C)n3ncnc(N4CCC4)c23)cnn1C
InChIKey: JKQMLVUWFXWXCQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 443.43, ALogP 3.74, HBA 8, HBD 0, PSA 73.37, QED 0.48
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(Cl)cc2C#N)c2c(N3CCC3)ncnn12
InChIKey: RBZPLZQZOZSACR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 404.87, ALogP 3.24, HBA 8, HBD 0, PSA 87.93, QED 0.52
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C(F)(F)F)cc3C#N)c12
InChIKey: XGEUSPXHEQSGNR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 412.38, ALogP 3.43, HBA 8, HBD 1, PSA 96.72, QED 0.55
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(F)cc2)c2c(N3CCC3)ncnn12
InChIKey: COLQZQQGLHXCSQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 363.4, ALogP 2.85, HBA 7, HBD 0, PSA 64.14, QED 0.56
Compound (SMILES): Cc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(C#N)c1
InChIKey: ZYSBCTDZPNZGPD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 384.45, ALogP 2.89, HBA 8, HBD 0, PSA 87.93, QED 0.54
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)F)cn2)c2c(N3CCC3)ncnn12
InChIKey: KQVRKWATQSHETI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.41, ALogP 3.04, HBA 8, HBD 0, PSA 77.03, QED 0.53
Compound (SMILES): CC(=O)c1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)nc1
InChIKey: MRUCHYXQNFIYOR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.44, ALogP 2.31, HBA 9, HBD 0, PSA 94.1, QED 0.5
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(Cl)cn3)c12
InChIKey: UWZPNRLZVGCYPU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 354.81, ALogP 2.59, HBA 8, HBD 1, PSA 85.82, QED 0.61
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(Cl)cc3C#N)c12
InChIKey: PTYAJOGTQJULDS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.83, ALogP 3.07, HBA 8, HBD 1, PSA 96.72, QED 0.59
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(Br)cc2)c2c(N3CCC3)ncnn12
InChIKey: IDGHPVSZHQMSBK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 424.31, ALogP 3.47, HBA 7, HBD 0, PSA 64.14, QED 0.5
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(OC(F)F)cc2)c2c(N3CCC3)ncnn12
InChIKey: KNWQXNKYVHDZOC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 411.42, ALogP 3.31, HBA 8, HBD 0, PSA 73.37, QED 0.5
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2cnc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12
InChIKey: MKPILKXBOSNYCA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.38, ALogP 2.52, HBA 9, HBD 0, PSA 89.92, QED 0.51
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc([N+](=O)[O-])cn2)c2c(N3CCC3)ncnn12
InChIKey: YWYKATMGEINDFI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 391.4, ALogP 2.01, HBA 10, HBD 0, PSA 120.17, QED 0.38
Compound (SMILES): COc1ccc(CN(C)c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(OC(F)F)cc4)c23)cc1
InChIKey: CUKOBKDXUYOXCT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 505.53, ALogP 4.75, HBA 9, HBD 0, PSA 82.6, QED 0.3
Compound (SMILES): COc1ccc(CN(C)c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(Br)cc4)c23)cc1
InChIKey: BKKKHHOKCCFERN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 518.42, ALogP 4.91, HBA 8, HBD 0, PSA 73.37, QED 0.32
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(Br)cc3)c12
InChIKey: BQVZAJDTYLTTRC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 398.27, ALogP 3.3, HBA 7, HBD 1, PSA 72.93, QED 0.57
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(OC(F)F)cc3)c12
InChIKey: NAMFLVVJJUUFER-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 385.38, ALogP 3.14, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(C)(F)F)cn2)c2c(N3CCC3)ncnn12
InChIKey: BFJOMYLKCZBYLS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 410.43, ALogP 3.22, HBA 8, HBD 0, PSA 77.03, QED 0.51
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C)cc3C#N)c12
InChIKey: GHPKYRWGOUMGMY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.41, ALogP 2.72, HBA 8, HBD 1, PSA 96.72, QED 0.6
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(Br)cn2)c2c(N3CCC3)ncnn12
InChIKey: JSESVIOZFVHFAT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 425.29, ALogP 2.87, HBA 8, HBD 0, PSA 77.03, QED 0.5
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3cnc(C(F)(F)F)cn3)c12
InChIKey: IQYXMHIATZOXOE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.35, ALogP 2.35, HBA 9, HBD 1, PSA 98.71, QED 0.57
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N(C)C)ncnn12
InChIKey: UXZUQMRCSXERSI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 401.4, ALogP 3.59, HBA 7, HBD 0, PSA 64.14, QED 0.53
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1c(-c2nc(C)n3ncnc(N4CC(F)C4)c23)cnn1C
InChIKey: WXOYTYPDDHDHQD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 445.42, ALogP 3.99, HBA 7, HBD 0, PSA 64.14, QED 0.45
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2F)c2c(N3CC(F)C3)ncnn12
InChIKey: LYHRWNCBSOHKEC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 449.39, ALogP 3.82, HBA 7, HBD 0, PSA 64.14, QED 0.45
Compound (SMILES): COC(=O)NC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C(F)(F)F)cn4)c23)C1
InChIKey: MEQMJMWQOFCMAX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 487.45, ALogP 2.46, HBA 10, HBD 1, PSA 115.36, QED 0.47
Compound (SMILES): COC(=O)NC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C(F)(F)F)cc4)c23)C1
InChIKey: UVUCUUOWKCDYCO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 0.975 nM (pChEMBL 9.010000228881836)
Descriptors: MW 486.46, ALogP 3.06, HBA 9, HBD 1, PSA 102.47, QED 0.47
Compound (SMILES): COC(=O)NC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C)cc4)c23)C1
InChIKey: DXJPYJYUOJVGFN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 4.59 nM (pChEMBL 8.34000015258789)
Descriptors: MW 432.49, ALogP 2.35, HBA 9, HBD 1, PSA 102.47, QED 0.53
Compound (SMILES): COC(=O)NC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(Cl)cc4)c23)C1
InChIKey: CKLKCOMWPGQKIH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 452.91, ALogP 2.7, HBA 9, HBD 1, PSA 102.47, QED 0.51
Compound (SMILES): CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C(F)(F)F)cc3)c12
InChIKey: VZDDRXKVJMUSEU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, USA).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 387.37, ALogP 3.56, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1
InChIKey: LJBPIHRTGIOTFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.54, ALogP 2.23, HBA 8, HBD 1, PSA 106.54, QED 0.57
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1F
InChIKey: YRYGJSPEQJFDNV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 467.53, ALogP 2.66, HBA 7, HBD 1, PSA 97.31, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1cc(C#Cc2c(C)ncnc2N2CCOCC2)cnc1C
InChIKey: WKPUWQRUIVFCID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.52, ALogP 1.88, HBA 7, HBD 1, PSA 97.31, QED 0.74
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cc(C#Cc3c(C)ncnc3N3CCOCC3)cnc2C)c1
InChIKey: UTEIZMHXCNAPJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.56, ALogP 2.53, HBA 8, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1Cl
InChIKey: JTFBIAPDVMKBFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.98, ALogP 3.18, HBA 7, HBD 1, PSA 97.31, QED 0.57
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cccc(F)c1
InChIKey: LTWHTCCLXQHFRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.53, ALogP 2.66, HBA 7, HBD 1, PSA 97.31, QED 0.59
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1c(F)cccc1F
InChIKey: ZSZOBLZTTUIELQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 485.52, ALogP 2.8, HBA 7, HBD 1, PSA 97.31, QED 0.57
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1Br
InChIKey: JWUJUXMGLBTWSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 528.43, ALogP 3.29, HBA 7, HBD 1, PSA 97.31, QED 0.52
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cn(C)cn1
InChIKey: NMENIMSOFHGCGL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.53, ALogP 1.26, HBA 9, HBD 1, PSA 115.13, QED 0.59
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cccs1
InChIKey: NGEXJOZPUMGSDO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 455.57, ALogP 2.59, HBA 8, HBD 1, PSA 97.31, QED 0.6
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(C#Cc2c(C)ncnc2N2CCOCC2)cnc1C
InChIKey: LQSJXTPQELAORW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.56, ALogP 2.83, HBA 7, HBD 1, PSA 97.31, QED 0.59
Compound (SMILES): COCCS(=O)(=O)Nc1cc(C#Cc2c(C)ncnc2N2CCOCC2)cnc1C
InChIKey: GQPBFRLQEMSCTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.52, ALogP 1.11, HBA 8, HBD 1, PSA 106.54, QED 0.68
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: NVSUKEPZAQDMQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 517.53, ALogP 3.54, HBA 7, HBD 1, PSA 97.31, QED 0.53
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCCCC2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: GYEDRYZGTLQBMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 483.54, ALogP 3.96, HBA 6, HBD 1, PSA 88.08, QED 0.57
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N(C)C(C)C)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XBLOXBDFJCDDNC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 471.53, ALogP 3.81, HBA 6, HBD 1, PSA 88.08, QED 0.57
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N(C)C2CCOCC2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: QIFVLNYSNFQHND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 513.57, ALogP 3.58, HBA 7, HBD 1, PSA 97.31, QED 0.52
Compound (SMILES): CC(=O)N1CCN(c2ncnc(C)c2C#Cc2cnc(C)c(NS(=O)(=O)c3ccc(F)cc3F)c2)CC1
InChIKey: BIGGQTMSVYWDRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 526.57, ALogP 2.64, HBA 7, HBD 1, PSA 108.39, QED 0.52
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCN(C)CC2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HMJYHQSFDDWCFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.56, ALogP 2.72, HBA 7, HBD 1, PSA 91.32, QED 0.55
Compound (SMILES): Cc1ncnc(N2CCOCC2)c1C#Cc1cncc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BRWHLRYNHMUOJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 435.51, ALogP 2.22, HBA 7, HBD 1, PSA 97.31, QED 0.63
Compound (SMILES): Cc1ncnc(N2CCOCC2)c1C#Cc1cncc(NS(=O)(=O)c2ccc(F)cc2F)c1
InChIKey: AMLSPSVDNQJUDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 471.49, ALogP 2.5, HBA 7, HBD 1, PSA 97.31, QED 0.58
Compound (SMILES): Cc1ncnc(N2CCOCC2)c1C#Cc1cncc(NS(=O)(=O)c2cccs2)c1
InChIKey: QREIVYMRAOOFCT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 441.54, ALogP 2.28, HBA 8, HBD 1, PSA 97.31, QED 0.62
Compound (SMILES): Cc1ncnc(N2CCOCC2)c1C#Cc1cncc(NS(=O)(=O)c2cccnc2)c1
InChIKey: DTAZAGYZAWMXHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.5, ALogP 1.61, HBA 8, HBD 1, PSA 110.2, QED 0.61
Compound (SMILES): Cc1ncnc(N2CCOCC2)c1C#Cc1cncc(NS(=O)(=O)c2cnn(C)c2)c1
InChIKey: LOTDHGZEDDVUCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 439.5, ALogP 0.95, HBA 9, HBD 1, PSA 115.13, QED 0.6
Compound (SMILES): Cc1ncnc(N2CCOCC2)c1C#Cc1cncc(NS(C)(=O)=O)c1
InChIKey: ZEPWSIMCJGLLIA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.44, ALogP 0.79, HBA 7, HBD 1, PSA 97.31, QED 0.79
Compound (SMILES): CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1
InChIKey: QMHDAOPDYMKXPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 515.54, ALogP 2.76, HBA 8, HBD 1, PSA 106.54, QED 0.5
Compound (SMILES): CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: LYBAPBQDHXNNDB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 479.56, ALogP 2.48, HBA 8, HBD 1, PSA 106.54, QED 0.54
Compound (SMILES): CCc1ncnc(N(C)C)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: AWMJNIBCZBXTFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.52, ALogP 3.15, HBA 6, HBD 1, PSA 88.08, QED 0.61
Compound (SMILES): CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: RKESSKDDZCZKCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.63, ALogP 3.37, HBA 7, HBD 1, PSA 91.32, QED 0.5