lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: IC50 = 2796 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 36707 nM (pChEMBL 4.429999828338623)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 23359 nM (pChEMBL 4.630000114440918)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of immobilized N-LY294002 bead binding to C-terminal Flag-tagged BRD4 (unknown origin) expressed in HEK293T cell nuclear extract incubated for 1 hr by LC-MS/MS analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of immobilized N-LY294002 bead binding to BRD2 (unknown origin) expressed in HEK293T cell nuclear extract incubated for 1 hr by LC-MS/MS analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 10399.2 nM (pChEMBL 4.980000019073486)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of immobilized N-LY294002 bead binding to BRD3 (unknown origin) expressed in HEK293T cell nuclear extract incubated for 1 hr by LC-MS/MS analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of immobilized N-LY294002 bead binding to PI3Kbeta (unknown origin) expressed in HEK293T cells incubated for 1 hr by LC-MS/MS analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of immobilized N-LY294002 bead binding to PI3Kdelta (unknown origin) expressed in HEK293T cells incubated for 1 hr by LC-MS/MS analysis
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human wild type PI3Kbeta expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta expressed in cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 3223 nM (pChEMBL 5.489999771118164)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI-3K gamma (unknown origin)
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI-3K alpha (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI-3K beta (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI-3K delta (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ELISA
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ELISA
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ELISA
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of bovine brain PI3Kalpha in presence of [p32-gamma]-ATP measured after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by ELISA
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of human recombinant BRDT
Measurement: IC50 = 12430 nM (pChEMBL 4.909999847412109)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) in the presence of [33P]ATP by kinase hotspot assay
Measurement: IC50 = 667.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) in the presence of [33P]ATP by kinase hotspot assay
Measurement: IC50 = 362.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha in the presence of ATP by scintillation proximity radiometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta in the presence of ATP by scintillation proximity radiometric assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta in the presence of ATP by scintillation proximity radiometric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: in vitro kinase inhibition assay: Inhibitory activity can be determined routinely using known methods and also from commercial vendors offering this service for kinases and bromodomain proteins. For example, in vitro kinase inhibition (e.g., PI3K inhibition) can be detected by a standard kinase inhibition assay using labeled ATP to determine if a test compound inhibits the transfer of phosphate from ATP to the kinase substrate. In vivo, PI3K inhibition can be determined from target tissue biopsies by standard tissue processing to disrupt cells and then performing Western Blot analysis to determine the presence or absence of pAKT (substrate of PI3K) relative to a control sample. The activity of a compound of the invention as an inhibitor of a bromodomain-containing protein, such as a BET protein, such as BRD2, BRD3, BRD4, and/or BRDT, or an isoform or mutant thereof, may be determined in vitro, in vivo, or in a cell line. In vitro assays include assays that determine inhibition of bromodomain-containing proteins. Alternatively, inhibitor binding may be determined by running a competition experiment where a provided compound is incubated with a bromodomain-containing protein, such as a BET protein bound to known ligands, labeled or unlabeled. For example, bromodomain inhibition can be determined in vitro using Alpha Screen Technology (http://www.reactionbiology.com/webapps/site/NewsPDFs/Bromodomain%20Assay%20Platform%20for%20Drug%20Screening%20and%20Discovery.pdf). In vivo bromodomain inhibition can be determined indirectly by evaluating the amount of protein present of proteins whose genes' transcription is influenced or controlled by the bromodomain protein, for example, the MYCN protein transcription is controlled by BRD4 (J. E. Delmore et al., Cell 2011, 146, 904-917; A. Puissant, Cancer Discov. 2013, 3, 308-323). Bromodomain inhibition may also be predicted by in silico modeling as described below in the Examples.
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase (DNA-PK) of HeLa cell nuclear cell extract
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity for PI3-kinase isolated from HeLa cells; Range is 20-120
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase (DNA-PK)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of Phosphatidylinositol 3-kinase p110 alpha subunit
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of Mutated in ataxia telangiectasia protein ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of Ataxia telangiectasia related protein ATR kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of Mammalian target of Rapamycin mTOR
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(CC(F)(F)F)CC2)n1
InChIKey: ZOLVPLVVVCAWCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.41, ALogP 3.93, HBA 6, HBD 1, PSA 72.86, QED 0.65
Compound (SMILES): O=C(O)CNCP(=O)(O)O
InChIKey: XDDAORKBJWWYJS-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Tested for the inhibition against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 169.07, ALogP -1.2, HBA 3, HBD 4, PSA 106.86, QED 0.39
Compound (SMILES): O=C(NO)C1CN(C(=O)c2cccs2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: YQCWPKHRHVYSBQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 584.08, ALogP 4.92, HBA 7, HBD 2, PSA 116.25, QED 0.25
Compound (SMILES): Cn1ncc2c(c1=O)SCCCN2C(=O)CNCC1COc2ccccc2O1
InChIKey: NEKQKWJASIGWRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 402.48, ALogP 1.04, HBA 8, HBD 1, PSA 85.69, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1Cc2ccccc2C1=O
InChIKey: GYVLADWHXWFTMQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.42, ALogP 3.42, HBA 3, HBD 2, PSA 75.43, QED 0.6
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)c1ccc(-c2ccccc2)nc1
InChIKey: GJQLZDNOWYLODQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 401.51, ALogP 5.49, HBA 4, HBD 2, PSA 85.08, QED 0.27
Compound (SMILES): COC(=O)CNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ADPQNYHDJRDCEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.87, ALogP 3.13, HBA 6, HBD 1, PSA 86.63, QED 0.61
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)CC2n1ccnc1
InChIKey: JEQHTTKNYWNYDK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 306.37, ALogP 4, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): O[C@@H]1CCNC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: XUPDJGDKEAPXHU-HZPDHXFCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 260.38, ALogP 1.59, HBA 3, HBD 2, PSA 35.5, QED 0.85
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2ccc(O)cc2C1=O
InChIKey: WMHFSCVKPHKILO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 367.41, ALogP 2.77, HBA 5, HBD 3, PSA 112.73, QED 0.4
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OVZWUDZIAAHNFG-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opioid receptor in guinea pig brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.45, ALogP 3.52, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C(=O)Cc1cccc(N=C=S)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: AQNKJLVANZELEX-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 379.53, ALogP 4.26, HBA 4, HBD 0, PSA 35.91, QED 0.53
Compound (SMILES): Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCCO)c1
InChIKey: DZZBAINGKYKBHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 346.43, ALogP 1.83, HBA 5, HBD 2, PSA 84.32, QED 0.75
Compound (SMILES): CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIKey: NVGVZWUORYLPAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 330.43, ALogP 2.86, HBA 4, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(-c3ccccc3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AWHIFRWLVDBHFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.01, ALogP 7.15, HBA 4, HBD 1, PSA 60.33, QED 0.26
Compound (SMILES): O=c1c2c(ncn2Cc2ccccc2)c2cccnc2n1-c1ccccc1
InChIKey: HNQGGXAGBKEMKM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.4, ALogP 3.78, HBA 5, HBD 0, PSA 52.71, QED 0.5
Compound (SMILES): CN(CC(=O)O)CP(=O)(O)O
InChIKey: SGVDYFNFBJGOHB-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Tested for the inhibition against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase versus phosphoenolpyruvate
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 183.1, ALogP -0.86, HBA 3, HBD 3, PSA 98.07, QED 0.49
Compound (SMILES): FC1CNCc2ccccc2C1
InChIKey: XVQUOOXMNLIXQB-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 165.21, ALogP 1.67, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccccc1)CC2n1ccnc1
InChIKey: ZVMPYRSCCMHXRC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 292.34, ALogP 3.7, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): COc1ccccc1OCCN(C)CCCN1CCCSc2c1cnn(C)c2=O
InChIKey: WEZRQNRGEWUYOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.56, ALogP 2.49, HBA 8, HBD 0, PSA 59.83, QED 0.62
Compound (SMILES): COc1ccccc1OCCNCCCC(=O)N1CCCSc2c1cnn(C)c2=O
InChIKey: YSBJWKAANNLRCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 432.55, ALogP 2.07, HBA 8, HBD 1, PSA 85.69, QED 0.61
Compound (SMILES): Cn1ncc2c(c1=O)SCCCN2C(=O)CCNCCOc1cccc(Cl)c1
InChIKey: YQBKNNBEDMHZLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 422.94, ALogP 2.32, HBA 7, HBD 1, PSA 76.46, QED 0.69
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: PRQWPDFKJBVNKQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 457.51, ALogP 1.52, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): COc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
InChIKey: RZUDCMGEWDZMRH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.92, ALogP 5.46, HBA 6, HBD 0, PSA 66.76, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccccc1SC)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MLKSGXKAXCYKFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 479.99, ALogP 6.17, HBA 6, HBD 0, PSA 57.53, QED 0.19
Compound (SMILES): Cn1ncc2c(c1=O)OCCCN2C(=O)CCNCCOc1ccccc1
InChIKey: DPZWJMGURHYMMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 372.43, ALogP 0.95, HBA 7, HBD 1, PSA 85.69, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)N2CCCOc3c2cnn(C)c3=O)CC1
InChIKey: NKGNYGYNCIYRCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 0.73, HBA 8, HBD 0, PSA 80.14, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3c(O)nc4ccccc4n3n2)cc1
InChIKey: XEUMLYQGKJKOCG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 292.3, ALogP 2.66, HBA 6, HBD 1, PSA 72.54, QED 0.61