lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: STE20-related kinase adapter protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q7RTN6
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Thyroid hormone receptor-associated protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2W1
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-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 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(OC)c1OC
InChIKey: CLWXOFDABYJHOI-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 526.59, ALogP 4.47, HBA 7, HBD 2, PSA 103.27, QED 0.31
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: BGAVJZLWCJRXEB-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 28820 nM (pChEMBL 4.539999961853027)
Descriptors: MW 445.94, ALogP 5.05, HBA 6, HBD 1, PSA 98.26, QED 0.46
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: TWZRVXDHQOQAQT-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: TWZRVXDHQOQAQT-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 47830 nM (pChEMBL 4.320000171661377)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O
InChIKey: OHMVTPSXVQQKPA-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [125I]-epibatidine from human recombinant nAChR alpha3beta4 receptor expressed in CHO-K1 cells incubated for 60 mins by spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: BGAVJZLWCJRXEB-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.94, ALogP 5.05, HBA 6, HBD 1, PSA 98.26, QED 0.46
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O
InChIKey: OHMVTPSXVQQKPA-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [125I]-epibatidine from human recombinant nAChR alpha3beta4 receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 60 mins by spectrophotometric analysis
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CC3)c2n1
InChIKey: MAXCCXRICCMDDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 385.45, ALogP 4.19, HBA 7, HBD 0, PSA 84.46, QED 0.49
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCC3)c2n1
InChIKey: RGXQTRUQYBCUAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 413.51, ALogP 4.97, HBA 7, HBD 0, PSA 84.46, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1
InChIKey: YGFQBPYOYXCHSZ-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 381.4, ALogP 4.6, HBA 4, HBD 1, PSA 58.37, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1
InChIKey: BAUZVWBSZFLVIL-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 347.85, ALogP 4.23, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCCCC2)no1
InChIKey: OJYVWHUGRJXXIT-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 319.45, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCCC2)no1
InChIKey: QYVUDBXZRBTYBA-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 305.42, ALogP 3.32, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCC2)no1
InChIKey: LNGDHKZCHIFFKZ-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 291.4, ALogP 2.93, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2CC2CC2)no1
InChIKey: FZKIXPJXKHWLAY-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 291.4, ALogP 2.79, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCOCC2)no1
InChIKey: ZGAFHVVCKSQXDH-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 321.42, ALogP 2.55, HBA 5, HBD 1, PSA 67.6, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2CC2CCOCC2)no1
InChIKey: MJWPRTWQVZSUCI-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 335.45, ALogP 2.8, HBA 5, HBD 1, PSA 67.6, QED 0.92
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCOCC2)on1
InChIKey: FWARWBPCFONFSB-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: CB1 cAMP (Assay 2): CHO cells expressing human CB1R (Euroscreen) were plated at a density of 10,000 cells per well in 384 well plates and incubated overnight at 37° C. After removing the media, the cells were treated with test compounds diluted in stimulation buffer containing 1 mM IBMX, 0.25% BSA and 10 uM Forskolin. The assay was incubated for 30 minutes at 37° C. Cells were lysed and the cAMP concentration was measured using DiscoverX-XS cAMP kit, following the manufacturer's protocol. In this setting, agonists will decrease forskolin induced production of cAMP while inverse agonists will further increase forskolin induced production of cAMP. EC50 of agonists were calculated as follows. The maximal amount of cAMP produced by forskolin compared to the level of cAMP inhibited by 1 uM CP55940 is defined as 100%. The EC50 value of each test compound was determined as the concentration at which 50% of the forskolin-stimulated cAMP synthesis was inhibited. Data was analyzed using a four-parameter logistic model. (Model 205 of XLfit 4.0).
Measurement: EC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 321.42, ALogP 2.55, HBA 5, HBD 1, PSA 67.6, QED 0.93
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)[C@@H]2CCCN2C2CCOCC2)s1
InChIKey: LUWNNDQRRBQNAS-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 338.48, ALogP 2.42, HBA 6, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): CC(C)(C)c1nsc(NC(=O)[C@@H]2CCCN2C2CCOCC2)n1
InChIKey: WUUACLHVQQMLSF-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.48, ALogP 2.42, HBA 6, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): O=C(Nc1nc2cc(Cl)ccc2s1)[C@@H]1CCCN1C1CCOCC1
InChIKey: NCBQVQQRBMBXHL-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 365.89, ALogP 3.53, HBA 5, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN1C1CCOCC1
InChIKey: UPHSNPFOQHMZEB-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 365.89, ALogP 3.53, HBA 5, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): O=C(Nc1nc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN1C1CCOCC1
InChIKey: JFVWCMCMPXIQLF-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.83, ALogP 2.8, HBA 4, HBD 2, PSA 70.25, QED 0.89
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@H](O)CN2CC2CCOCC2)on1
InChIKey: DLNMZBVAUMSCEI-KBPBESRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.45, ALogP 1.77, HBA 6, HBD 2, PSA 87.83, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2CC2CCOCC2)on1
InChIKey: DLNMZBVAUMSCEI-KGLIPLIRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 351.45, ALogP 1.77, HBA 6, HBD 2, PSA 87.83, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2C2CCCCC2)on1
InChIKey: WGWKTQCAJSRICS-KGLIPLIRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 335.45, ALogP 2.68, HBA 5, HBD 2, PSA 78.6, QED 0.89
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ccc(Cl)cc2)on1
InChIKey: SPGILAFEXNOREU-KGLIPLIRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.85, ALogP 3.2, HBA 5, HBD 2, PSA 78.6, QED 0.88
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(Cl)cc2)on1
InChIKey: SNQTVUXJKJMYRL-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 361.83, ALogP 3.76, HBA 4, HBD 1, PSA 75.44, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1
InChIKey: GQCPYMUOLFAADB-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 395.38, ALogP 4.13, HBA 4, HBD 1, PSA 75.44, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(F)cc2)on1
InChIKey: CECCFDHGQOKZSV-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.37, ALogP 3.25, HBA 4, HBD 1, PSA 75.44, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C#N)cc2)on1
InChIKey: QCIASDDHOHRWGG-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.39, ALogP 2.98, HBA 5, HBD 1, PSA 99.23, QED 0.92
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(S(C)(=O)=O)cc2)on1
InChIKey: NUCWCDKWSIHIRF-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 405.48, ALogP 2.51, HBA 6, HBD 1, PSA 109.58, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cn2)on1
InChIKey: GGFVQUNFMXUPON-NSHDSACASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 396.37, ALogP 3.52, HBA 5, HBD 1, PSA 88.33, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C#N)cn2)on1
InChIKey: PKWWAHHKOHKCFN-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 353.38, ALogP 2.37, HBA 6, HBD 1, PSA 112.12, QED 0.91
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(Cl)cc2)s1
InChIKey: NKQHKAZCWWMKLE-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.89, ALogP 3.62, HBA 5, HBD 1, PSA 75.19, QED 0.88
Compound (SMILES): COCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1
InChIKey: DWSYTCKNFKCXFW-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.41, ALogP 3.75, HBA 5, HBD 1, PSA 84.67, QED 0.76
Compound (SMILES): CC(C)(CO)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1
InChIKey: ZHUOZQGWUQTNDE-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 411.38, ALogP 3.1, HBA 5, HBD 2, PSA 95.67, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C(=O)N2CCOCC2)on1
InChIKey: OALDHYSSGNARCQ-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.42, ALogP 1.83, HBA 5, HBD 1, PSA 87.91, QED 0.88
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C(=O)N2CCS(=O)(=O)CC2)no1
InChIKey: LNAGYALRABOALU-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 398.49, ALogP 1.23, HBA 6, HBD 1, PSA 112.82, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C(=O)C2CCC(F)(F)CC2)no1
InChIKey: WYBSUCOIQJYPKU-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.44, ALogP 3.73, HBA 4, HBD 1, PSA 75.44, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccccc3)nn2)CC1
InChIKey: XQESGARESDXCGW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 377.49, ALogP 3.03, HBA 6, HBD 0, PSA 46.42, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccccc3)nn2)CC1
InChIKey: ADUUVPPWHWVJFK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 391.52, ALogP 3.42, HBA 6, HBD 0, PSA 46.42, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3ccccc3)nn2)CC1
InChIKey: UWNBKMQSNLLWQV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 405.55, ALogP 3.81, HBA 6, HBD 0, PSA 46.42, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIKey: TZVLEJPHIWREPX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 428.54, ALogP 3.58, HBA 7, HBD 0, PSA 59.31, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIKey: KYEDFGNSKLCWNR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 442.57, ALogP 3.97, HBA 7, HBD 0, PSA 59.31, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIKey: FDCHXWBYCLDODW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 456.59, ALogP 4.36, HBA 7, HBD 0, PSA 59.31, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIKey: FQRXUQIAZYDCID-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.62, ALogP 4.76, HBA 7, HBD 0, PSA 46.42, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIKey: XDFFHOCWALNYAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 473.65, ALogP 5.15, HBA 7, HBD 0, PSA 46.42, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIKey: QRCFVXJHTKTGJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.67, ALogP 5.54, HBA 7, HBD 0, PSA 46.42, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccc(F)cc3)nn2)CC1
InChIKey: UUDQCIUOURNBBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 395.48, ALogP 3.17, HBA 6, HBD 0, PSA 46.42, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc(F)cc3)nn2)CC1
InChIKey: AJNIRLYKPAIXJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 409.51, ALogP 3.56, HBA 6, HBD 0, PSA 46.42, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(F)cc3)nn2)CC1
InChIKey: GTEVNWICMPGDLY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.54, ALogP 3.95, HBA 6, HBD 0, PSA 46.42, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccccc3OC)nn2)CC1
InChIKey: XHMOKKQHMCXTBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.52, ALogP 3.04, HBA 7, HBD 0, PSA 55.65, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccccc3OC)nn2)CC1
InChIKey: UCFHTPVUEFOLHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 421.55, ALogP 3.43, HBA 7, HBD 0, PSA 55.65, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3ccccc3OC)nn2)CC1
InChIKey: XLWMSPHJQIPEOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.57, ALogP 3.82, HBA 7, HBD 0, PSA 55.65, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccc(N(C)C)cc3)nn2)CC1
InChIKey: XUIZPQCWJRMJBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.56, ALogP 3.1, HBA 7, HBD 0, PSA 49.66, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc(N(C)C)cc3)nn2)CC1
InChIKey: JGDAHRAXXNLDGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.59, ALogP 3.49, HBA 7, HBD 0, PSA 49.66, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(N(C)C)cc3)nn2)CC1
InChIKey: JEFLKZKNAVDDCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 448.62, ALogP 3.88, HBA 7, HBD 0, PSA 49.66, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccc(SC)cc3)nn2)CC1
InChIKey: BKMZKOFYOHRYLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 423.59, ALogP 3.75, HBA 7, HBD 0, PSA 46.42, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc(SC)cc3)nn2)CC1
InChIKey: XZONNCQQDNOYMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.61, ALogP 4.14, HBA 7, HBD 0, PSA 46.42, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(SC)cc3)nn2)CC1
InChIKey: IXQUACGJMOXDCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.64, ALogP 4.53, HBA 7, HBD 0, PSA 46.42, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccccc3O)nn2)CC1
InChIKey: GEGLEQALPLAWHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.49, ALogP 2.74, HBA 7, HBD 1, PSA 66.65, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccccc3O)nn2)CC1
InChIKey: MUPRCNAECHSDLY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of of [125I]-IABN from human D2 long receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 407.52, ALogP 3.13, HBA 7, HBD 1, PSA 66.65, QED 0.58
Compound (SMILES): O=C1CC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-LSDHHAIUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): O=C1CC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2cccc(C(F)(F)F)c2)N1
InChIKey: CXRLQBYGPWEWJP-LSDHHAIUSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.48, ALogP 2.9, HBA 4, HBD 4, PSA 87.3, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VWLQNCBBLLDUFC-HFIQAWKWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 992.19, ALogP -2.55, HBA 14, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CC2CC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WEXUTKCJQHLWGY-PBHNCVLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 1006.22
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: FXMNRJABGLZZHG-FRGVEXLJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1008.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LVLKGQVXAXXSJJ-PBHNCVLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 1006.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2C[C@H](OC)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HRZSGPFMYGLGMX-AXFZOFTKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1018.2