lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: LQYHWFFRRIMAPW-GOSISDBHSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: LQYHWFFRRIMAPW-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-LJQANCHMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-IBGZPJMESA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)CC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: ZWHTWAOLEGXRTP-FQEVSTJZSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.56, ALogP 4.77, HBA 9, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(NC(O)CCO)nc21
InChIKey: AJLCOLFEZAFAFY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.48, ALogP 2.72, HBA 10, HBD 4, PSA 133.9, QED 0.32
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: FHDFIUFWMGMGTR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(Cl)nc21
InChIKey: FLJYQCQKUPDJCC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: HQRGSBHKKKWODU-QGZVFWFLSA-N
Target: G2/mitotic-specific cyclin-B (SINGLE PROTEIN), Asterina pectinifera
UniProt: P18063
Assay: Inhibition of Asteroidea (starfish) Cyclin-dependent kinase 1/cyclin B isolated from oocyte using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S
InChIKey: RXSFNMIIAHCXFZ-PDGQHHTCSA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 480.53, ALogP 4.12, HBA 8, HBD 1, PSA 118.57, QED 0.23
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C\c3ccc(O)c(O)c3)SC2=S)c1
InChIKey: YMGIJUKMVDMGRY-VGOFMYFVSA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.41, ALogP 3.2, HBA 6, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1C(=O)O
InChIKey: RQUJSPYHWOXZNX-AQHRCUNFSA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 440.5, ALogP 3.49, HBA 6, HBD 3, PSA 106.94, QED 0.36
Compound (SMILES): C=CCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: YMMXLRZVUVLUMQ-BOPFTXTBSA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 397.48, ALogP 4.36, HBA 5, HBD 1, PSA 66.84, QED 0.44
Compound (SMILES): CCc1cc(CC)cc(OCCOc2ccccc2/C=C2/C(=O)NN(c3ccccc3)C2=O)c1
InChIKey: ZLXQYZGZTPOCPM-PLRJNAJWSA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 456.54, ALogP 4.73, HBA 4, HBD 1, PSA 67.87, QED 0.29
Compound (SMILES): CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccc(C(=O)O)cc1
InChIKey: XKBHJGJUASSFGU-KOAGXIKISA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 483.55, ALogP 5.46, HBA 6, HBD 1, PSA 102.99, QED 0.45
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: GMWMDMOYGPPPHF-LFIBNONCSA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.79, ALogP 5.28, HBA 4, HBD 1, PSA 76.74, QED 0.48
Compound (SMILES): Cc1ccc(C2=C/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C(=O)O2)cc1
InChIKey: LFMGAYSGKKKIHC-LDADJPATSA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.38, ALogP 4.93, HBA 4, HBD 1, PSA 76.74, QED 0.52
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIKey: SZBQWRYOQMECLT-KPKWOQODSA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.51, ALogP 5.11, HBA 7, HBD 1, PSA 122.34, QED 0.28
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIKey: GSDSUGQVWJDDHF-RJRBAZHUSA-N
Target: Dual specificity protein phosphatase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV47
Assay: inhibition of Homo sapiens (human) recombinant DUSP26 catalytic domain (61 to 211 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of 3-ortho-methylfluorescein phosphate after 30 min by spectrofluorometric analysis
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 462.5, ALogP 5.34, HBA 5, HBD 1, PSA 79.2, QED 0.5
Compound (SMILES): CCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: AUSJVHOZNUUITQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 322.44, ALogP 4.49, HBA 4, HBD 0, PSA 52.6, QED 0.39
Compound (SMILES): CCc1ccc(NCc2ccc(C)cc2)cc1
InChIKey: RANBQUSKDOSQIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.34, ALogP 4.17, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCc1ccc(NCc2ccccc2)cc1
InChIKey: WKPODACDMVTDPU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.31, ALogP 3.86, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): COc1ccc(NCc2ccc(C)cc2)cc1
InChIKey: LNTCVDXWYBHGBH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.31, ALogP 3.62, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CCOc1ccc(NCc2ccc(C)cc2)cc1
InChIKey: ZEHGKIJRHQCNPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 241.33, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCOc1ccc(NCc2ccccc2)cc1
InChIKey: ZAUVBVZMMZMKSQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.31, ALogP 3.7, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cc1ccc(CNc2ccc(Cl)cc2)cc1
InChIKey: NEBOTWDYNFJHNQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.73, ALogP 4.26, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): Clc1ccc(NCc2ccccc2)cc1
InChIKey: MMEIYVXPSXIGET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.7, ALogP 3.95, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Brc1ccc(NCc2ccccc2)cc1
InChIKey: AZLKZLKCCRFAAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.15, ALogP 4.06, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): Cc1ccc(CNc2ccc(F)cc2)cc1
InChIKey: OCGKEBAELVFTEG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.27, ALogP 3.75, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Fc1ccc(NCc2ccccc2)cc1
InChIKey: VGUGAUNYDBPMQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.24, ALogP 3.44, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Cc1ccc(CNc2ccc(I)cc2)cc1
InChIKey: MYCDMONPQLQBSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.18, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): Ic1ccc(NCc2ccccc2)cc1
InChIKey: XRLJKIYWSQACLG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.15, ALogP 3.9, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): O=C(/C=C/C(=O)N(Cc1ccccc1)c1ccccc1)N(Cc1ccccc1)c1ccccc1
InChIKey: KGVFWOOVIZYTMI-QURGRASLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 52370 nM (pChEMBL 4.28000020980835)
Descriptors: MW 446.55, ALogP 6.01, HBA 2, HBD 0, PSA 40.62, QED 0.31
Compound (SMILES): CCc1ccc(N(Cc2ccc(C)cc2)C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(CC)cc2)cc1
InChIKey: LIGUZSNDQJQROZ-WCWDXBQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 44730 nM (pChEMBL 4.349999904632568)
Descriptors: MW 530.71, ALogP 7.75, HBA 2, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): CCc1ccc(N(Cc2ccccc2)C(=O)/C=C/C(=O)N(Cc2ccccc2)c2ccc(CC)cc2)cc1
InChIKey: SBQJYNQHILHUMK-WCWDXBQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 49270 nM (pChEMBL 4.309999942779541)
Descriptors: MW 502.66, ALogP 7.13, HBA 2, HBD 0, PSA 40.62, QED 0.22
Compound (SMILES): COc1ccc(N(Cc2ccc(C)cc2)C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(OC)cc2)cc1
InChIKey: MOOKXCTYFHTOAR-QURGRASLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 40970 nM (pChEMBL 4.389999866485596)
Descriptors: MW 534.66, ALogP 6.64, HBA 4, HBD 0, PSA 59.08, QED 0.21
Compound (SMILES): COc1ccc(N(Cc2ccccc2)C(=O)/C=C/C(=O)N(Cc2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: XWUXKSLUDPRQOL-QURGRASLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 506.6, ALogP 6.03, HBA 4, HBD 0, PSA 59.08, QED 0.25
Compound (SMILES): CCOc1ccc(N(Cc2ccc(C)cc2)C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(OCC)cc2)cc1
InChIKey: WEVMEDTWOLADBC-WCWDXBQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.71, ALogP 7.42, HBA 4, HBD 0, PSA 59.08, QED 0.17
Compound (SMILES): CCOc1ccc(N(Cc2ccccc2)C(=O)/C=C/C(=O)N(Cc2ccccc2)c2ccc(OCC)cc2)cc1
InChIKey: ZWDVATNLINUDEM-WCWDXBQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 44030 nM (pChEMBL 4.360000133514404)
Descriptors: MW 534.66, ALogP 6.81, HBA 4, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): Cc1ccc(CN(C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIKey: XZJXJPNXBUNVQR-QURGRASLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 54770 nM (pChEMBL 4.260000228881836)
Descriptors: MW 502.66, ALogP 7.24, HBA 2, HBD 0, PSA 40.62, QED 0.24
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)/C=C/C(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1
InChIKey: QRVVNXVKGNVQBA-QURGRASLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 26270 nM (pChEMBL 4.579999923706055)
Descriptors: MW 474.6, ALogP 6.63, HBA 2, HBD 0, PSA 40.62, QED 0.27
Compound (SMILES): Cc1ccc(CN(C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIKey: YJDSSOYNXARFJZ-FMQUCBEESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 543.49, ALogP 7.93, HBA 2, HBD 0, PSA 40.62, QED 0.21
Compound (SMILES): O=C(/C=C/C(=O)N(Cc1ccccc1)c1ccc(Cl)cc1)N(Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: KWZPMLNYYWTTFK-FMQUCBEESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 57670 nM (pChEMBL 4.239999771118164)
Descriptors: MW 515.44, ALogP 7.32, HBA 2, HBD 0, PSA 40.62, QED 0.23
Compound (SMILES): Cc1ccc(CN(C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIKey: PLDWFLABSYARTP-FMQUCBEESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 632.4, ALogP 8.15, HBA 2, HBD 0, PSA 40.62, QED 0.18
Compound (SMILES): O=C(/C=C/C(=O)N(Cc1ccccc1)c1ccc(Br)cc1)N(Cc1ccccc1)c1ccc(Br)cc1
InChIKey: VJOXWLBJJPCFKK-FMQUCBEESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 604.34, ALogP 7.53, HBA 2, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): Cc1ccc(CN(C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: BJFQHAIHDSGOBF-FMQUCBEESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 56570 nM (pChEMBL 4.25)
Descriptors: MW 510.58, ALogP 6.9, HBA 2, HBD 0, PSA 40.62, QED 0.24
Compound (SMILES): O=C(/C=C/C(=O)N(Cc1ccccc1)c1ccc(F)cc1)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: AJUDYRZNTVYIGA-FMQUCBEESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 482.53, ALogP 6.29, HBA 2, HBD 0, PSA 40.62, QED 0.28
Compound (SMILES): Cc1ccc(CN(C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(I)cc2)c2ccc(I)cc2)cc1
InChIKey: MJWYUXJKKQNHIX-FMQUCBEESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 24630 nM (pChEMBL 4.610000133514404)
Descriptors: MW 726.4, ALogP 7.84, HBA 2, HBD 0, PSA 40.62, QED 0.14
Compound (SMILES): O=C(/C=C/C(=O)N(Cc1ccccc1)c1ccc(I)cc1)N(Cc1ccccc1)c1ccc(I)cc1
InChIKey: WXVCUMPESHSJNI-FMQUCBEESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 23270 nM (pChEMBL 4.630000114440918)
Descriptors: MW 698.34, ALogP 7.22, HBA 2, HBD 0, PSA 40.62, QED 0.14
Compound (SMILES): O=C(Oc1ccccc1)c1cc(Cc2ccccc2)c(O)c2ccccc12
InChIKey: JGSJAWAKKHWOKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in Rattus norvegicus Rat basophil leukemia cells (RBL) cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.41, ALogP 5.36, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): CCc1ccc2ccccc2c1O
InChIKey: KSTGSVANFMJGGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in Rattus norvegicus Rat basophil leukemia cells (RBL) cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 172.23, ALogP 3.11, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
InChIKey: XLTANAWLDBYGFU-JSIWIKNZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of human (alpha4)3(beta2)2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response in presence of 100 uM acetylcholine by two-electrode voltage-clamp method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)O)cc2)nc(OCC2CCCCC2)c1N=O
InChIKey: IRMQPTLEJRNDAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.4, ALogP 3.86, HBA 8, HBD 3, PSA 139.79, QED 0.62
Compound (SMILES): COc1cccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)c1
InChIKey: ZCFVBSOSYPFZSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 342.4, ALogP 4.59, HBA 7, HBD 1, PSA 85.7, QED 0.74
Compound (SMILES): O=Nc1cnc(Nc2cccc(Br)c2)nc1OCC1CCCCC1
InChIKey: FQFKTZBCILZWPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.27, ALogP 5.34, HBA 6, HBD 1, PSA 76.47, QED 0.67
Compound (SMILES): CCOc1nc(Nc2ccc(OC)cc2)nc(N)c1C=O
InChIKey: YPKAMHZPLQOMLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 288.31, ALogP 2.02, HBA 7, HBD 2, PSA 99.36, QED 0.78
Compound (SMILES): Nc1nc(N)c([N+](=O)[O-])c(OCC2CCCCC2)n1
InChIKey: NZRXIIPDHJPCRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 267.29, ALogP 1.51, HBA 7, HBD 2, PSA 130.19, QED 0.62
Compound (SMILES): Brc1cccc(Nc2nccc(OCC3CCCCC3)n2)c1
InChIKey: GEOBJBMKIBCZBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 362.27, ALogP 4.94, HBA 4, HBD 1, PSA 47.04, QED 0.82
Compound (SMILES): Nc1nc(N)c(-c2ccco2)c(OCC2CCCCC2)n1
InChIKey: OHNHTBOWNRDJKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 288.35, ALogP 2.86, HBA 6, HBD 2, PSA 100.19, QED 0.9
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)O)cc2)nc(OCC2CCCCC2)c1C=O
InChIKey: FHEISJNRNNEUBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.41, ALogP 3.27, HBA 7, HBD 3, PSA 127.43, QED 0.63
Compound (SMILES): COc1ccc(Nc2nc(N)c(C=O)c(OC(C)C)n2)cc1
InChIKey: OGUGOHRWQWHRDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 302.33, ALogP 2.41, HBA 7, HBD 2, PSA 99.36, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(N)c(/C=N/O)c(OCC3CCCCC3)n2)cc1
InChIKey: BIRAXQHWXBCQCT-SRZZPIQSSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 371.44, ALogP 3.58, HBA 8, HBD 3, PSA 114.88, QED 0.39
Compound (SMILES): N#CCc1ccc(Nc2nc(N)cc(OCC3CCCCC3)n2)cc1
InChIKey: ZLWFOTHUQITQJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 337.43, ALogP 3.83, HBA 6, HBD 2, PSA 96.85, QED 0.83
Compound (SMILES): Nc1nc(N)c(-c2cccs2)c(OCC2CCCCC2)n1
InChIKey: OFKPMGDHQHRJSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 304.42, ALogP 3.33, HBA 6, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): N#Cc1c(N)nc(N)nc1OCC1CCCCC1
InChIKey: DSTHRLBIHAARPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 247.3, ALogP 1.47, HBA 6, HBD 2, PSA 110.84, QED 0.84
Compound (SMILES): COc1nc(N)nc(N)c1N=O
InChIKey: INJIHHQEVVGJOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 169.14, ALogP 0.05, HBA 7, HBD 2, PSA 116.48, QED 0.6
Compound (SMILES): O=Nc1cnc(Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)nc1OCC1CCCCC1
InChIKey: XCBJCPRTHXKIAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 475.57, ALogP 4.03, HBA 9, HBD 2, PSA 131.87, QED 0.49
Compound (SMILES): O=Nc1cnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc1OCC1CCCCC1
InChIKey: JKEKTNKQNJPFHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.57, ALogP 4.83, HBA 10, HBD 2, PSA 135.53, QED 0.42
Compound (SMILES): CC(C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C=O
InChIKey: HFTMAKGAOQSXPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.39, ALogP 1.05, HBA 8, HBD 3, PSA 150.29, QED 0.65
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: FLXKJXLZBWOYGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 355.4, ALogP 3.68, HBA 7, HBD 2, PSA 119.56, QED 0.73
Compound (SMILES): O=Nc1cnc(Nc2cccc(CO)c2)nc1OCC1CCCCC1
InChIKey: IRXXTCIJUUOCGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.4, ALogP 4.07, HBA 7, HBD 2, PSA 96.7, QED 0.74
Compound (SMILES): CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C=O
InChIKey: AHWMQFPWQLNDNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 337.36, ALogP 0.66, HBA 8, HBD 3, PSA 150.29, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: NQIYAEQYNSJUOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 447.56, ALogP 4.61, HBA 8, HBD 1, PSA 113.85, QED 0.53
Compound (SMILES): CC[C@@H](C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1C=O
InChIKey: OEHHKRVHXQAAQT-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 350.4, ALogP 1.86, HBA 7, HBD 2, PSA 124.27, QED 0.73
Compound (SMILES): N#CCc1cccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)c1
InChIKey: HSOAJSRVFMRIRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.43, ALogP 4.23, HBA 8, HBD 2, PSA 126.28, QED 0.7
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1C=O
InChIKey: WYMXGRUKKZVBIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 405.48, ALogP 2.22, HBA 8, HBD 3, PSA 150.29, QED 0.59
Compound (SMILES): CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1N=O
InChIKey: KPQFNABLUHMRMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 338.35, ALogP 1.25, HBA 9, HBD 3, PSA 162.65, QED 0.66
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1/C=N/O
InChIKey: JPMKZYFDSNDPCM-UFFVCSGVSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 420.5, ALogP 2.22, HBA 9, HBD 4, PSA 165.81, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: GPQIBYPHUDMSPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.52, ALogP 4.64, HBA 8, HBD 2, PSA 122.8, QED 0.56
Compound (SMILES): CSc1cccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)c1
InChIKey: IVRFZKIYEBJQSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.48, ALogP 4.88, HBA 8, HBD 2, PSA 102.49, QED 0.53
Compound (SMILES): COc1ccc2c(c1)OCC21C(=O)N(Cc2ccccn2)c2ccccc21
InChIKey: QRUWQQJWZOBGEN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.4, ALogP 3.32, HBA 4, HBD 0, PSA 51.66, QED 0.72
Compound (SMILES): COc1cc2c(cc1F)C1(CO2)C(=O)N(Cc2ccccn2)c2ccccc21
InChIKey: VKUBDXJMQPXASM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.39, ALogP 3.45, HBA 4, HBD 0, PSA 51.66, QED 0.7
Compound (SMILES): COc1cc2c(cc1F)OCC21C(=O)N(Cc2ccccn2)c2ccccc21
InChIKey: AHIDWEDOSKKCJL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.39, ALogP 3.45, HBA 4, HBD 0, PSA 51.66, QED 0.7
Compound (SMILES): Cc1cc2c(cc1C)C1(CO2)C(=O)N(Cc2ccccn2)c2ccccc21
InChIKey: LOKBLLJFRVKOEU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.43, ALogP 3.92, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1cc2c(cc1C)C1(CO2)C(=O)N(Cc2ccccn2)c2ccccc21
InChIKey: WNMCSYFRPIGZTI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 372.42, ALogP 3.62, HBA 4, HBD 0, PSA 51.66, QED 0.7
Compound (SMILES): COCCOc1ccc2c(c1)OCC21C(=O)N(Cc2ccccn2)c2ccccc21
InChIKey: CQICVTJXLHGNMJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.45, ALogP 3.33, HBA 5, HBD 0, PSA 60.89, QED 0.59
Compound (SMILES): COc1ccc2c(c1)OCC21C(=O)N(CC2CCCCO2)c2ccccc21
InChIKey: LRIJTDJEHIKGDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.43, ALogP 3.29, HBA 4, HBD 0, PSA 48, QED 0.84
Compound (SMILES): COc1ccc2c(c1)OCC21C(=O)N(C[C@H]2CCCO2)c2ccccc21
InChIKey: UQCNCMBVLQJSQL-RBFZIWAESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.4, ALogP 2.9, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): COc1cc2c(cc1F)C1(CO2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21
InChIKey: NVZCZIZTIQZLEL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 433.36, ALogP 4.67, HBA 4, HBD 0, PSA 51.91, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C1(CO2)C(=O)N(Cc2ccc(Cl)s2)c2ccccc21
InChIKey: UPWKPDDBARPPBG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.91, ALogP 4.64, HBA 5, HBD 0, PSA 48, QED 0.61
Compound (SMILES): N#Cc1cc2c(cc1F)OCC21C(=O)N(Cc2ncccc2C(F)(F)F)c2ccccc21
InChIKey: MGUORPGEPGUEIR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.37, ALogP 4.34, HBA 4, HBD 0, PSA 66.22, QED 0.56
Compound (SMILES): COc1cc2c(cn1)OCC21C(=O)Nc2ccccc21
InChIKey: QVKFVTFAPBNNMR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 268.27, ALogP 1.72, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): COc1cc2c(cn1)OCC21C(=O)N(C[C@H]2CCCO2)c2ccccc21
InChIKey: ZPBJZVCHEDJNGK-CRIUFTBBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.39, ALogP 2.29, HBA 5, HBD 0, PSA 60.89, QED 0.85
Compound (SMILES): COc1cc2c(cn1)OCC21C(=O)N(C[C@@H]2CCCO2)c2ccccc21
InChIKey: ZPBJZVCHEDJNGK-SZQRVLIRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.39, ALogP 2.29, HBA 5, HBD 0, PSA 60.89, QED 0.85
Compound (SMILES): COc1cc2c(cn1)OCC21C(=O)N(CC2CCCCO2)c2ccccc21
InChIKey: HSKFKYVDOPZTIM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.42, ALogP 2.68, HBA 5, HBD 0, PSA 60.89, QED 0.84
Compound (SMILES): COc1cc2c(cn1)OCC21C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21
InChIKey: UAGKOSVYQYDDOQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.36, ALogP 3.93, HBA 5, HBD 0, PSA 64.8, QED 0.65
Compound (SMILES): COc1ccc2c(n1)C1(CO2)C(=O)Nc2ccccc21
InChIKey: AAJMBUNHJRDMPE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.27, ALogP 1.72, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): COc1ccc2c(n1)C1(CO2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21
InChIKey: KFNVAIUTZXCDKO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of Homo sapiens (human) recombinant CYP3A4 by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.36, ALogP 3.93, HBA 5, HBD 0, PSA 64.8, QED 0.65
Compound (SMILES): COc1ccc2c(n1)C1(CO2)C(=O)N(Cc2ccc(Cl)o2)c2ccccc21
InChIKey: CRTQMGVQJDVRGF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.8, ALogP 3.56, HBA 5, HBD 0, PSA 64.8, QED 0.69
Compound (SMILES): COc1ccc2c(n1)C1(CO2)C(=O)N(Cc2csc(C(C)C)n2)c2ccccc21
InChIKey: ZDJYTQQELONEPI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.5, ALogP 3.9, HBA 6, HBD 0, PSA 64.55, QED 0.66
Compound (SMILES): COc1ccc2c(n1)C1(CO2)C(=O)N(Cc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: XGUXDXBYIYBDBO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.43, ALogP 3.09, HBA 6, HBD 0, PSA 70.12, QED 0.65
Compound (SMILES): COc1ccc2c(n1)C1(CO2)C(=O)N(Cc2ccccn2)c2ccccc21
InChIKey: STGMCBXIWDWKNF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 359.39, ALogP 2.71, HBA 5, HBD 0, PSA 64.55, QED 0.72