lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: JETMDPCRAJXEPR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.55, ALogP 5.47, HBA 5, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3nc[nH]c3n2)cc1
InChIKey: FUGRWXRQJGJIER-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.5, ALogP 4.08, HBA 6, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: QLTMJJAAHXGJMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.64, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.53
Compound (SMILES): CCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4C)cc(C(F)(F)F)c2)CC1
InChIKey: QIYCVICASXFGFF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3nc[nH]c3n2)cc1
InChIKey: FUGRWXRQJGJIER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.5, ALogP 4.08, HBA 6, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of alpha4beta2 nAChR (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3nc[nH]c3n2)cc1
InChIKey: FUGRWXRQJGJIER-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 442.5, ALogP 4.08, HBA 6, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63137
Assay: Positive allosteric modulation of C57BL/6 mouse GABAA receptor alpha1beta2gamma2 assessed as increase in GABA-induced current response at -60 mV holding potential by whole cell patch-clamp method relative to GABA
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Positive allosteric modulation of C57BL/6 mouse GABAA receptor alpha1beta3gamma2 assessed as increase in GABA-induced current response at -60 mV holding potential by whole cell patch-clamp method relative to GABA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Inhibition of C57BL/6 mouse GABAA receptor alpha1beta3gamma2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Positive allosteric modulation of C57BL/6 mouse GABAA receptor alpha1beta2gamma2 assessed as increase in GABA-induced current response at -60 mV holding potential by whole cell patch-clamp method relative to GABA
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Positive allosteric modulation of C57BL/6 mouse GABAA receptor alpha1beta3gamma2 assessed as increase in GABA-induced current response at -60 mV holding potential by whole cell patch-clamp method relative to GABA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Inhibition of C57BL/6 mouse GABAA receptor alpha1beta3gamma2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(CC(C)C)c2c1
InChIKey: SCCHIXXWAYEQDD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 231.3, ALogP 2.12, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc(OC)c(OC)c3)c2c1
InChIKey: DDLOAPULNRJWBM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.37, ALogP 2.53, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3cccc(C)c3)c2c1
InChIKey: JMTPOBLXKZZYCU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 279.34, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc4cnn(C)c4c3)c2c1
InChIKey: KBXKPZZOWBAGTC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 319.37, ALogP 2.4, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1
InChIKey: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 319.37, ALogP 2.4, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: OHNXBYACIOVGBQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.41, ALogP 2.91, HBA 4, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc(-c4cnn(CC(C)(C)O)c4)cc3)c2c1
InChIKey: MJZXLJIFSOYQOU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.49, ALogP 3.15, HBA 5, HBD 3, PSA 95.83, QED 0.46
Compound (SMILES): Cn1cnc(-c2ccc3[nH]nc(Cc4ccc(-c5cnn(C)c5)cc4)c3c2)c1
InChIKey: LZRZCEHXAQZTIA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.44, ALogP 3.95, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(-c5nccn5C)cc34)cc2)cn1
InChIKey: BGVLCUOYRCTJCU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 368.44, ALogP 3.95, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(-c5cc(N)ccn5)cc34)cc2)cn1
InChIKey: UQRFZZAOVZWDSA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 380.46, ALogP 4.2, HBA 5, HBD 2, PSA 85.41, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc2[nH]nc(Cc3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: ZWTOETHVOACJIW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 345.41, ALogP 3.51, HBA 4, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(NS(C)(=O)=O)cc34)cc2)cn1
InChIKey: DDMBDFURJHEOSG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.46, ALogP 2.93, HBA 5, HBD 2, PSA 92.67, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(N5CCCC5=O)cc34)cc2)cn1
InChIKey: DALLTCCRBXGGIY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 371.44, ALogP 3.68, HBA 4, HBD 1, PSA 66.81, QED 0.6
Compound (SMILES): CC(=O)NCCNc1ccc2[nH]nc(Cc3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: CISPMBXZQNYLKC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.48, ALogP 3.1, HBA 5, HBD 3, PSA 87.63, QED 0.42
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(N5CCOCC5)cc34)cc2)cn1
InChIKey: UETJKJCLDAZMNX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 3.39, HBA 5, HBD 1, PSA 58.97, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(S(=O)(=O)NC5CC5)cc34)cc2)cn1
InChIKey: WVZGDHXIWUSKHK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.5, ALogP 2.99, HBA 5, HBD 2, PSA 92.67, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC[C@H](O)C5)cc34)cc2)cn1
InChIKey: MUKGYZFIZLFCGL-IBGZPJMESA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.47, ALogP 2.76, HBA 5, HBD 2, PSA 87.04, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC[C@@H](O)C5)cc34)cc2)cn1
InChIKey: MUKGYZFIZLFCGL-LJQANCHMSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.47, ALogP 2.76, HBA 5, HBD 2, PSA 87.04, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(N)=O)cc34)cc2)cn1
InChIKey: LCUMHIHAYAXPDL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 331.38, ALogP 2.65, HBA 4, HBD 2, PSA 89.59, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)NC5CC5)cc34)cc2)cn1
InChIKey: QOHBWKYBTSWNGX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.44, ALogP 3.45, HBA 4, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIKey: APIRNJQTJSYXTA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.42, ALogP 3.65, HBA 4, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC(O)C5)cc34)cc2)cn1
InChIKey: OMIZKYBIVWGYBC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.44, ALogP 2.37, HBA 5, HBD 2, PSA 87.04, QED 0.56
Compound (SMILES): COC1CN(C(=O)c2ccc3[nH]nc(Cc4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: IIIQUEYXCDAEGD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.47, ALogP 3.03, HBA 5, HBD 1, PSA 76.04, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCCC5)cc34)cc2)cn1
InChIKey: HAMWSFRMPKMULI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.47, ALogP 3.79, HBA 4, HBD 1, PSA 66.81, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCC(F)(F)C5)cc34)cc2)cn1
InChIKey: CPFVIABLSKKULA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.45, ALogP 4.04, HBA 4, HBD 1, PSA 66.81, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCOCC5)cc34)cc2)cn1
InChIKey: FGWWXXXOMYTMPD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.47, ALogP 3.03, HBA 5, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCNCC5)cc34)cc2)cn1
InChIKey: QZIQKCPFANRCTO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.49, ALogP 2.6, HBA 5, HBD 2, PSA 78.84, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCCCC5)cc34)cc2)cn1
InChIKey: GEANABGVEPQZHT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 399.5, ALogP 4.18, HBA 4, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): Cn1ncc2cc(Cc3n[nH]c4ccc(C(=O)N5CC[C@H](O)C5)cc34)ccc21
InChIKey: GPXUGZJCRBUYGZ-INIZCTEOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.43, ALogP 2.25, HBA 5, HBD 2, PSA 87.04, QED 0.57
Compound (SMILES): Cn1ncc2cc(Cc3n[nH]c4ccc(C(=O)N5CCC(F)(F)C5)cc34)ccc21
InChIKey: LJDCQQGXLNPEAO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.41, ALogP 3.52, HBA 4, HBD 1, PSA 66.81, QED 0.58
Compound (SMILES): Cn1ncc2cc(Cc3n[nH]c4ccc(C(=O)N5CC(O)C5)cc34)ccc21
InChIKey: ZGPVOHOOXZLRKY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.41, ALogP 1.86, HBA 5, HBD 2, PSA 87.04, QED 0.58
Compound (SMILES): COC1CN(C(=O)c2ccc3[nH]nc(Cc4ccc5c(cnn5C)c4)c3c2)C1
InChIKey: WWSYRAJTUUAHEC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.43, ALogP 2.51, HBA 5, HBD 1, PSA 76.04, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@H]1CCC[C@@]31c1ccc(C(=O)O)cc1
InChIKey: PLLRIXHLFVZTMU-BKMJKUGQSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha/Nurr1 (unknown origin) expressed in HEK293T cells by BRET2 assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.52, ALogP 5.96, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@H]1CCCC[C@@]31c1ccc(C(=O)O)cc1
InChIKey: GNYIFRIYMYLWAP-WNCULLNHSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha/Nurr1 (unknown origin) expressed in HEK293T cells by BRET2 assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 404.55, ALogP 6.35, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(-c3ccoc3)cc2)cc1
InChIKey: GZSICQXFYSJPMJ-GRTNUQQKSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 318.38, ALogP 4.01, HBA 3, HBD 2, PSA 68.26, QED 0.76
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: PZTIUYOSLCGXHH-UMIAIAFLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 401.47, ALogP 4.5, HBA 4, HBD 3, PSA 93.45, QED 0.57
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: QOECKRKOTZOPSW-GRTNUQQKSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 337.42, ALogP 2.59, HBA 4, HBD 2, PSA 67.59, QED 0.9
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl.Cl
InChIKey: HFSFENIQYFFMGC-HUQPAIQZSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 350.47, ALogP 2.51, HBA 4, HBD 2, PSA 61.6, QED 0.89
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(N3CCOC3=O)c2)cc1
InChIKey: BOBKEFAGKDQWKR-MCJVGQIASA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 337.38, ALogP 2.71, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOC3=O)cc2)cc1
InChIKey: DQMDAENYCQWHCP-MCJVGQIASA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 337.38, ALogP 2.71, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): CN1CCC(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl
InChIKey: SIQOPNNGDZLCED-JUDYQFGCSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 349.48, ALogP 3.56, HBA 3, HBD 2, PSA 58.36, QED 0.89
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOCC3)c(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: ZJCLOPWIBMPEKA-KZDWWKKTSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 486.57, ALogP 4.34, HBA 6, HBD 3, PSA 105.92, QED 0.46
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(NC(=O)OCc3ccccc3)c(N3CCOCC3)c2)cc1
InChIKey: HVQAVRGTDVWKEI-KZDWWKKTSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 486.57, ALogP 4.34, HBA 6, HBD 3, PSA 105.92, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2NC(=O)OCc2ccccc2)CC1.Cl.Cl
InChIKey: PXIGWLFKDTVIQC-PEAFHPNTSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 499.62, ALogP 4.25, HBA 6, HBD 3, PSA 99.93, QED 0.45
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCCCC3)c(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: FYQMFGITROVBSR-CLSOAGJSSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 307.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 484.6, ALogP 5.49, HBA 5, HBD 3, PSA 96.69, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@H]4C[C@@H]4N)cc3)cc2)CC1.Cl.Cl
InChIKey: HFSFENIQYFFMGC-AAYDIPMQSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.47, ALogP 2.51, HBA 4, HBD 2, PSA 61.6, QED 0.89
Compound (SMILES): COC(=O)c1c(C)cc2c(c1O)[C@@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(NC1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)C4=O
InChIKey: QAXIGMXDHAMYPV-VDHVXQHASA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human GST tagged Tcf4/beta catenin interaction after 2 hrs using fluorescent AP Attophos substrate by ELISA analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 697.65, ALogP -0.25, HBA 16, HBD 6, PSA 244.68, QED 0.21
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)ncnc12
InChIKey: KJLHEVSAJFFFGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 344.42, ALogP 4.15, HBA 5, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: WNAJERRQHPZRPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 390.52, ALogP 4.87, HBA 6, HBD 2, PSA 79.38, QED 0.36
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(S(C)(=O)=O)nc12
InChIKey: ILSISQSFRSPFJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.51, ALogP 3.55, HBA 7, HBD 2, PSA 113.52, QED 0.46
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCCO)nc12
InChIKey: GVIGDUKISNSSHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.49, ALogP 3.55, HBA 7, HBD 4, PSA 111.64, QED 0.36
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(C)(C)O)nc12
InChIKey: BSQNZDHZPYKQMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 431.54, ALogP 4.33, HBA 7, HBD 4, PSA 111.64, QED 0.33
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: QPROYVRFSAMXGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 431.54, ALogP 4.33, HBA 7, HBD 4, PSA 111.64, QED 0.31
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(O)CO)nc12
InChIKey: JLIQRHLZQGEBQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.52, ALogP 2.92, HBA 8, HBD 5, PSA 131.87, QED 0.27
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCOCC3)nc12
InChIKey: MLSJNPCGOHGBCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.53, ALogP 3.99, HBA 7, HBD 2, PSA 91.85, QED 0.48
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCSCC3)nc12
InChIKey: ABBWKPWBJVDHCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 445.6, ALogP 4.7, HBA 7, HBD 2, PSA 82.62, QED 0.44
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCCCC3CCO)nc12
InChIKey: JESHQJYUKOEMIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 471.61, ALogP 4.89, HBA 7, HBD 3, PSA 102.85, QED 0.34
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCCN)nc12
InChIKey: MYOLWRIHGCZZGE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.51, ALogP 3.52, HBA 7, HBD 4, PSA 117.43, QED 0.36
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCCC[C@H]3N)nc12
InChIKey: CJLTWANHPMOFEB-TZIWHRDSSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 456.6, ALogP 4.83, HBA 7, HBD 4, PSA 117.43, QED 0.31
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(N)CO)nc12
InChIKey: JZBRRQXXXSBXIS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.53, ALogP 2.88, HBA 8, HBD 5, PSA 137.66, QED 0.27
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCNCC3)nc12
InChIKey: GJJRVWPGMNAXLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.54, ALogP 3.56, HBA 7, HBD 3, PSA 94.65, QED 0.43
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCCN(C)C)nc12
InChIKey: XBLBXBVMJYWOBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 430.56, ALogP 4.12, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
InChIKey: QOAWOYVJVKOWMX-MXVIHJGJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 456.6, ALogP 4.83, HBA 7, HBD 4, PSA 117.43, QED 0.31
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCN(CCO)CC3)nc12
InChIKey: HOSGYLWDAJEBNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 472.6, ALogP 3.26, HBA 8, HBD 3, PSA 106.09, QED 0.36
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(-c4ccccn4)cc3)c3[nH]nc(C(C)C)c3n2)cc1
InChIKey: YXRWXFLAUSSXHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 1483 nM (pChEMBL 5.829999923706055)
Descriptors: MW 479.59, ALogP 5.77, HBA 7, HBD 3, PSA 100.64, QED 0.25
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCc3ccc(-c4ccccn4)cc3)nc12
InChIKey: XUSMVZTWOJTGSM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 526.65, ALogP 6.82, HBA 7, HBD 3, PSA 104.3, QED 0.19
Compound (SMILES): COc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: BVMMMLLTDUAVFA-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@@H]1CCC[C@]31c1ccc(C(=O)O)cc1
InChIKey: PLLRIXHLFVZTMU-GJZUVCINSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha/Nurr1 (unknown origin) expressed in HEK293T cells by BRET2 assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 390.52, ALogP 5.96, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@@H]1CCCC[C@]31c1ccc(C(=O)O)cc1
InChIKey: GNYIFRIYMYLWAP-KCWPFWIISA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha/Nurr1 (unknown origin) expressed in HEK293T cells by BRET2 assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 404.55, ALogP 6.35, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl.Cl
InChIKey: HFSFENIQYFFMGC-HUQPAIQZSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 188.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 350.47, ALogP 2.51, HBA 4, HBD 2, PSA 61.6, QED 0.89
Compound (SMILES): O=C(NC1CCOCC1)c1csc([C@@H]2C[C@H]2NCC2CC2)c1
InChIKey: QZNGFWQWWSECMG-HUUCEWRRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 320.46, ALogP 2.51, HBA 4, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1
InChIKey: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8/Cyclin C (unknown origin) by reporter displacement assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 319.37, ALogP 2.4, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC[C@@H](O)C5)cc34)cc2)cn1
InChIKey: MUKGYZFIZLFCGL-LJQANCHMSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8/Cyclin C (unknown origin) by reporter displacement assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.47, ALogP 2.76, HBA 5, HBD 2, PSA 87.04, QED 0.55
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3O)c2cc1OC
InChIKey: PQEYVSYUVWZHGP-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.31, ALogP 2.8, HBA 7, HBD 3, PSA 96.73, QED 0.64
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3Br)c2cc1OC
InChIKey: SISGUZITZCYRMX-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 376.21, ALogP 3.86, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3Cl)c2cc1OC
InChIKey: SNGRUTVDKDUHGF-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3C)c2cc1OC
InChIKey: XGAZFDOGFUNJQL-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3F)c2cc1OC
InChIKey: ARRUJZPOJKKPKY-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(O)c3)c2cc1OC
InChIKey: IKZPPFXCBWIVPC-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77