lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: HRJNCGVLSVNXDX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 449.87, ALogP 5.34, HBA 6, HBD 2, PSA 89.03, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: DRONEGLCUJHAAQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 4125.31 nM (pChEMBL 5.380000114440918)
Descriptors: MW 465.44, ALogP 5.56, HBA 6, HBD 2, PSA 89.03, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KWLXWXYINQHVEA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 476.33, ALogP 5.31, HBA 6, HBD 2, PSA 89.03, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KOGBNTSOPZVMIK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 415.43, ALogP 4.68, HBA 6, HBD 2, PSA 89.03, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: NMMIVVLEPHGUEV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 34.77 nM (pChEMBL 7.460000038146973)
Descriptors: MW 431.88, ALogP 5.2, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccncc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KERDTKSTDUIRIO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 2754.9 nM (pChEMBL 5.559999942779541)
Descriptors: MW 398.43, ALogP 3.94, HBA 7, HBD 2, PSA 101.92, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2ncccn2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: USIPMCNVJIUSIH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 399.41, ALogP 3.33, HBA 8, HBD 2, PSA 114.81, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2nccs2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: DIZCOWFZHJWMBP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 294.34 nM (pChEMBL 6.53000020980835)
Descriptors: MW 404.46, ALogP 4, HBA 8, HBD 2, PSA 101.92, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: AXCUTSXYMWKWEA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 498.59, ALogP 4.87, HBA 8, HBD 2, PSA 101.5, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: NFLXEOXSZWSZGF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 484.56, ALogP 4.48, HBA 8, HBD 2, PSA 101.5, QED 0.34
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)c2ccc(OC)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: KJIJJDDZGNJZBA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 512.61, ALogP 5.26, HBA 8, HBD 2, PSA 101.5, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: FOIYVDLETGQHDE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 350.08 nM (pChEMBL 6.460000038146973)
Descriptors: MW 510.6, ALogP 5.02, HBA 8, HBD 2, PSA 101.5, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN3CCCCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: PIUKQSMOYIMGDG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 1110.42 nM (pChEMBL 5.960000038146973)
Descriptors: MW 524.63, ALogP 5.41, HBA 8, HBD 2, PSA 101.5, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QOSZUVFISSPGCO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 63.31 nM (pChEMBL 7.199999809265137)
Descriptors: MW 526.6, ALogP 4.25, HBA 9, HBD 2, PSA 110.73, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCCN3CCOCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WQERLKAGPFFGAY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 540.62, ALogP 4.64, HBA 9, HBD 2, PSA 110.73, QED 0.26
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(C(=O)N[C@H](C)C(=O)N4CC(C#N)C4)c3n2)cc(OC)c1OC
InChIKey: MLABEZYXQDQKQV-GFCCVEGCSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 464.48, ALogP 1.75, HBA 8, HBD 2, PSA 142.46, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3cn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: ZAWMNWJJILKGIJ-GFCCVEGCSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.91, ALogP 2.87, HBA 6, HBD 2, PSA 119.7, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: AGTYRXOJPORGGM-LLVKDONJSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 446.45, ALogP 1.75, HBA 7, HBD 2, PSA 132.59, QED 0.49
Compound (SMILES): COc1ccc2c(-c3cnc4[nH]cc(C(=O)N[C@H](C)C(=O)N5CC(C#N)C5)c4n3)nn(C)c2c1
InChIKey: MJJPFIFLAMTXHQ-GFCCVEGCSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.48, ALogP 1.62, HBA 8, HBD 2, PSA 141.82, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)cc(F)c34)nc12)C(=O)N1CC(C#N)C1
InChIKey: IEMUTVIQLOVPKB-SNVBAGLBSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.89, ALogP 2.4, HBA 7, HBD 2, PSA 132.59, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3ncn4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: UHJVSLVHPVNWQN-LLVKDONJSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.42, ALogP 1.51, HBA 7, HBD 2, PSA 132.07, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3ncn4cc(F)cc(F)c34)nc12)C(=O)N1CC(C#N)C1
InChIKey: XVOQZCVSDBIDJD-SNVBAGLBSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 450.41, ALogP 1.65, HBA 7, HBD 2, PSA 132.07, QED 0.49
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C)C5CC5)c4n3)cc21
InChIKey: ZLMYXZMBDPHCEG-HXPMCKFVSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/2 in human PBMC expressing CD14 assessed as inhibition of IFNgamma-induced STAT1 phosphorylation
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 419.49, ALogP 3.4, HBA 5, HBD 3, PSA 109, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@H](C)C5CC5)c4n3)cc21
InChIKey: ZLMYXZMBDPHCEG-CWTRNNRKSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/2 in human PBMC expressing CD14 assessed as inhibition of IFNgamma-induced STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 3.4, HBA 5, HBD 3, PSA 109, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C(=O)N5CC(C#N)C5)C5CC5)c4n3)cc21
InChIKey: KGNIKVYPAXDZAZ-FYYLOGMGSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/2 in human PBMC expressing CD14 assessed as inhibition of IFNgamma-induced STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.56, ALogP 2.36, HBA 7, HBD 3, PSA 153.1, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCC(CN(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: KUNOALCWXLLCES-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 590.65, ALogP 5.64, HBA 8, HBD 2, PSA 99.17, QED 0.26
Compound (SMILES): CC(C)(NC(=O)c1cc2c(NC(=O)c3ccc(CN4CCCCC4)cc3)n[nH]c2s1)c1ccccc1
InChIKey: SWYGYHUKYVHTHP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.66, ALogP 5.53, HBA 5, HBD 3, PSA 90.12, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4sc(C(=O)NC(C)(C)c5ccccc5)cc34)cc2)CC1
InChIKey: GMCVFFUTKQUYKX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 502.64, ALogP 4.29, HBA 6, HBD 3, PSA 93.36, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ROFRUHKNTPJICR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.93, ALogP 5.57, HBA 5, HBD 3, PSA 91.83, QED 0.36
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)cc1
InChIKey: RPTIUJVOFRGPJU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.34, ALogP 5.43, HBA 4, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COCCN/N=N/c1cccc(Nc2cc(-c3cccnc3)ncn2)c1
InChIKey: HATRFZDDHZBDNG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 349.4, ALogP 3.52, HBA 7, HBD 2, PSA 96.68, QED 0.37
Compound (SMILES): c1cc(CCN2CCOCC2)cc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: GGAABWALMSQBLW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 3.16, HBA 6, HBD 1, PSA 63.17, QED 0.73
Compound (SMILES): COCCN(C)/N=N/c1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: BBDHTQFYMLKRHJ-ULIFNZDWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 33189.45 nM (pChEMBL 4.480000019073486)
Descriptors: MW 482.55, ALogP 5.11, HBA 8, HBD 2, PSA 116.99, QED 0.24
Compound (SMILES): NCCCCNC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: IHMRQAKZJBZCIN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.44, ALogP 2.75, HBA 6, HBD 3, PSA 105.82, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)C1=CC=CCC1=S
InChIKey: JPPJKLYTTXQCEO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.48, ALogP 4.48, HBA 6, HBD 2, PSA 79.8, QED 0.62
Compound (SMILES): CCCCCCC(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: JAGCFIAIQQJIFB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.48, ALogP 5.19, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(C(=O)N[C@H](C)C(=O)N4CC(C#N)C4)c3n2)cc(OC)c1OC
InChIKey: MLABEZYXQDQKQV-GFCCVEGCSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/1 in human T cells expressing CD3 assessed as inhibition of IL2-stimulated STAT5a phosphorylation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.48, ALogP 1.75, HBA 8, HBD 2, PSA 142.46, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3cn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: ZAWMNWJJILKGIJ-GFCCVEGCSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/1 in human T cells expressing CD3 assessed as inhibition of IL2-stimulated STAT5a phosphorylation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.91, ALogP 2.87, HBA 6, HBD 2, PSA 119.7, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: AGTYRXOJPORGGM-LLVKDONJSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/1 in human T cells expressing CD3 assessed as inhibition of IL2-stimulated STAT5a phosphorylation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.45, ALogP 1.75, HBA 7, HBD 2, PSA 132.59, QED 0.49
Compound (SMILES): COc1ccc2c(-c3cnc4[nH]cc(C(=O)N[C@H](C)C(=O)N5CC(C#N)C5)c4n3)nn(C)c2c1
InChIKey: MJJPFIFLAMTXHQ-GFCCVEGCSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/1 in human T cells expressing CD3 assessed as inhibition of IL2-stimulated STAT5a phosphorylation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.48, ALogP 1.62, HBA 8, HBD 2, PSA 141.82, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)cc(F)c34)nc12)C(=O)N1CC(C#N)C1
InChIKey: IEMUTVIQLOVPKB-SNVBAGLBSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/1 in human T cells expressing CD3 assessed as inhibition of IL2-stimulated STAT5a phosphorylation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 480.89, ALogP 2.4, HBA 7, HBD 2, PSA 132.59, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3ncn4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: UHJVSLVHPVNWQN-LLVKDONJSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/1 in human T cells expressing CD3 assessed as inhibition of IL2-stimulated STAT5a phosphorylation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.42, ALogP 1.51, HBA 7, HBD 2, PSA 132.07, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3ncn4cc(F)cc(F)c34)nc12)C(=O)N1CC(C#N)C1
InChIKey: XVOQZCVSDBIDJD-SNVBAGLBSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/1 in human T cells expressing CD3 assessed as inhibition of IL2-stimulated STAT5a phosphorylation
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.41, ALogP 1.65, HBA 7, HBD 2, PSA 132.07, QED 0.49
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C)C5CC5)c4n3)cc21
InChIKey: ZLMYXZMBDPHCEG-HXPMCKFVSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/3 in human PBMC expressing CD3 assessed as inhibition of IL2-induced STAT5a phosphorylation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.49, ALogP 3.4, HBA 5, HBD 3, PSA 109, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@H](C)C5CC5)c4n3)cc21
InChIKey: ZLMYXZMBDPHCEG-CWTRNNRKSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/3 in human PBMC expressing CD3 assessed as inhibition of IL2-induced STAT5a phosphorylation
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.49, ALogP 3.4, HBA 5, HBD 3, PSA 109, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C(=O)N5CC(C#N)C5)C5CC5)c4n3)cc21
InChIKey: KGNIKVYPAXDZAZ-FYYLOGMGSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/3 in human PBMC expressing CD3 assessed as inhibition of IL2-induced STAT5a phosphorylation
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 513.56, ALogP 2.36, HBA 7, HBD 3, PSA 153.1, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: CBAQRGUWFGLMKB-LLVKDONJSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.9, ALogP 2.27, HBA 7, HBD 2, PSA 132.59, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: CBAQRGUWFGLMKB-LLVKDONJSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/1 in human T cells expressing CD3 assessed as inhibition of IL2-stimulated STAT5a phosphorylation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.9, ALogP 2.27, HBA 7, HBD 2, PSA 132.59, QED 0.48
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ccc4ccccc4n3)CC2)c1
InChIKey: IZVUEODHJWUZTN-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 363.49, ALogP 3.46, HBA 4, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)C(CCc1ccccc1)n1c(=O)c(-c2ccccc2)nc2ccccc21
InChIKey: LGXHADYIDLQVFC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91056 nM (pChEMBL 4.040999889373779)
Descriptors: MW 439.56, ALogP 5.15, HBA 4, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): O=c1cc(CN2CCCCCCC2)c2ccccc2o1
InChIKey: POHUEXBPVMGTIA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 271.36, ALogP 3.56, HBA 3, HBD 0, PSA 33.45, QED 0.78
Compound (SMILES): CC(N)c1csc(Nc2nncc3ccccc23)n1
InChIKey: MZRGEMYCBZBHGW-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  28460 nM (pChEMBL 4.546000003814697)
Descriptors: MW 271.35, ALogP 2.85, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=S)Nc3cc(C)ccn3)CC2)cc1
InChIKey: VRYDFGPQFADLSF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.48, ALogP 3.11, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc4ccncc34)CC2)c1
InChIKey: ADMXKRWEWGNEET-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 377.52, ALogP 3.77, HBA 4, HBD 1, PSA 44.29, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)C(C1CC1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: UHCZJSSDGOVWBA-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  4205 nM (pChEMBL 5.375999927520752)
Descriptors: MW 365.43, ALogP 3.52, HBA 5, HBD 1, PSA 77.13, QED 0.77
Compound (SMILES): O=C(C1CCOCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21
InChIKey: REIPENKEAUIUGY-XOKHGSTOSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4430 nM (pChEMBL 5.354000091552734)
Descriptors: MW 395.3, ALogP 2.55, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CN(C)CCCNc1nc2cc(-c3ccccc3)sc2c(=O)n1C
InChIKey: MMZUYFOFLMQZBQ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10830 nM (pChEMBL 4.960000038146973)
Descriptors: MW 342.47, ALogP 3.03, HBA 6, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cc(Cl)c(Cl)c(Cl)c3)CC2)c1
InChIKey: IPXIOUVIOKPMOR-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.8, ALogP 5.18, HBA 3, HBD 1, PSA 31.4, QED 0.53
Compound (SMILES): COc1cccc(-c2cc(N3CCN(C(=O)c4ccoc4)CC3)n3nc(-c4ccccc4)cc3n2)c1
InChIKey: HJFJZJWULQCHFO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.1524 nM (pChEMBL 9.819999694824219)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)c1
InChIKey: NCMHCOVNNYANCI-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 395.36, ALogP 4.52, HBA 3, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): CNCCN(C)c1cc(-c2ccco2)nc2cc(-c3ccccc3)nn12
InChIKey: SWRUZGOMNVMIDV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.01088 nM (pChEMBL 10.960000038146973)
Descriptors: MW 347.42, ALogP 3.31, HBA 6, HBD 1, PSA 58.6, QED 0.58
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: QEYAMGLLFJZRGF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.55, ALogP 3.83, HBA 5, HBD 1, PSA 44.29, QED 0.68
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIKey: KVAULTFFBLIHRT-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 429.9, ALogP 4.28, HBA 4, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1
InChIKey: GKHQJFBNVVXRRL-HZMVEIRTSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  13700 nM (pChEMBL 4.86299991607666)
Descriptors: MW 396.42, ALogP 1.53, HBA 6, HBD 2, PSA 97.33, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(NC=O)c3ncc(-c4ccc(F)cc4)n3c2)cc1
InChIKey: ZMFSIXSNZXKQME-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  2732 nM (pChEMBL 5.564000129699707)
Descriptors: MW 409.44, ALogP 3.78, HBA 5, HBD 1, PSA 80.54, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2c(-c3ccc(Cl)cc3)n[nH]c2O)cc1
InChIKey: HRTADBKFYTUYSO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  63500 nM (pChEMBL 4.197000026702881)
Descriptors: MW 327.77, ALogP 4, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2C1=O
InChIKey: QVMJLFZOFFUGMH-ZQLNOWDWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10460 nM (pChEMBL 4.980000019073486)
Descriptors: MW 559.71, ALogP 3.94, HBA 7, HBD 3, PSA 111.37, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1
InChIKey: XKUYPKJDCSJEHV-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  4782 nM (pChEMBL 5.320000171661377)
Descriptors: MW 373.45, ALogP 1.85, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): COc1ccnc(NC(=S)N2CCN(c3ccccc3C(F)(F)F)CC2)c1
InChIKey: VYUPBJKWFOCJGI-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.44, ALogP 3.63, HBA 4, HBD 1, PSA 40.63, QED 0.8
Compound (SMILES): N#CC1(Nc2ccc3c4c(cccc24)CC3)CCCCC1
InChIKey: JULVCARYDTUARG-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  18520 nM (pChEMBL 4.73199987411499)
Descriptors: MW 276.38, ALogP 4.58, HBA 2, HBD 1, PSA 35.82, QED 0.87
Compound (SMILES): Cc1csc(N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1
InChIKey: WDMYQFSMYIMZMI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.45, ALogP 5.01, HBA 5, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3nccs3)CC2)c1
InChIKey: SSLCNELCRQDGMT-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.49, ALogP 2.67, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccnn23)cc1
InChIKey: MBPVXKDTTVHRMS-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 24096 nM (pChEMBL 4.619999885559082)
Descriptors: MW 288.33, ALogP 1.77, HBA 5, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)S(C)(=O)=O
InChIKey: MPIWGZXMVJKIHQ-WWMYMODYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 472.57, ALogP 0.99, HBA 7, HBD 1, PSA 112.93, QED 0.65
Compound (SMILES): COc1ccccc1-c1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3ccccc3)cc2n1
InChIKey: SFVXZJYKDCOQRH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.01533 nM (pChEMBL 10.8100004196167)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37