lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccccc1O
InChIKey: BLEVPIDFNNFTHJ-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CNc1cc(Oc2c(F)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ccn1
InChIKey: OBLSISDDOFBSSH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIP2K in Pam2CSK4-stimulated HEK-293 cells over-expressing TLR2 assessed as IL8 secretion
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.36, ALogP 5.86, HBA 4, HBD 3, PSA 75.28, QED 0.44
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIKey: XLOGLWKOHPIJLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 5119 nM (pChEMBL 5.289999961853027)
Descriptors: MW 398.46, ALogP 4.57, HBA 5, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCN(C)CC3)c3ncnc(N)c23)cc1
InChIKey: RSWVUHGRSKMXFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.46, ALogP 1.63, HBA 7, HBD 1, PSA 76.1, QED 0.77
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: QZCWPDPWSBOTEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.51, ALogP 2.41, HBA 7, HBD 1, PSA 76.1, QED 0.73
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: AKSZNKRUJCTEIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.54, ALogP 2.66, HBA 7, HBD 1, PSA 76.1, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: CDBACQLZGUZJLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.57, ALogP 3.05, HBA 7, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCN(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: NKTVKMCHRMDFHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.55, ALogP 1.56, HBA 8, HBD 1, PSA 79.34, QED 0.64
Compound (SMILES): CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KUCNBQPAJZRQMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 8565 nM (pChEMBL 5.070000171661377)
Descriptors: MW 419.54, ALogP 2.23, HBA 8, HBD 2, PSA 104.78, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: GMPQGWXPDRNCBL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(OC)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: NTVNACFXAFFJQX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.6, ALogP 3.54, HBA 10, HBD 2, PSA 129.65, QED 0.5
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)NC(C)(C)C
InChIKey: KZRDVFBPXXGSPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 509.66, ALogP 3.03, HBA 9, HBD 3, PSA 126.46, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)C
InChIKey: QUFURWJAQILIFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 508.67, ALogP 3.48, HBA 9, HBD 2, PSA 114.43, QED 0.48
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: DPZGKYJHTOSMIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 480.62, ALogP 3.45, HBA 9, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)O)cc3)c3c(N)ncnc32)CC1
InChIKey: CRKBRAMRALUIEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.52, ALogP 1.73, HBA 8, HBD 2, PSA 113.4, QED 0.59
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1CC(=O)OC(C)(C)C
InChIKey: BAIXSQGNLALLTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 509.66, ALogP 2.99, HBA 10, HBD 1, PSA 111.63, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: XJGZXZXWDRLHBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 524.67, ALogP 3.7, HBA 10, HBD 2, PSA 123.66, QED 0.45
Compound (SMILES): CCC(/C=C1\CCn2c1nc(=O)c1c(Cl)cccc12)CC
InChIKey: MMHUNORYEVIGHF-ZRDIBKRKSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His-TEV-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.8, ALogP 4.27, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccc(C)cc3)c(C(=O)OC)c2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O
InChIKey: IPNJQCVHNPGYOX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 680.8, ALogP 4.84, HBA 9, HBD 0, PSA 136.59, QED 0.17
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Binding affinity to recombinant human biotinylated N-terminal GST-tagged non-autophosphorylated TAK1 (1 to 303 residues) fused with TAB1 (437 to 504 residues) expressed in baculovirus infected sf9 cells by SPR assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 336.38, ALogP 3.5, HBA 6, HBD 1, PSA 77, QED 0.62
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2)CC1)NCCc1c[nH]c2ccccc12
InChIKey: PDZMHDSORBHDFP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 375.52, ALogP 4.13, HBA 2, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): Cc1ccccc1CN1CCC(CC(=O)NCCc2c[nH]c3ccccc23)CC1
InChIKey: LZDWBBQKRMLWKK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccccc4C)CC3)c2c1
InChIKey: YIQUNQOTSWAGGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 419.57, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): Cc1cccc(CN2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)c1
InChIKey: QZHMJQWRHNORFP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4cccc(C)c4)CC3)c2c1
InChIKey: NQRYVGBVQHMKOV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.57, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: AIGIECZGNBILAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccc(C)cc4)CC3)c2c1
InChIKey: CAKSHRZUNPHCQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 419.57, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(Cc2ccccc2)CC1
InChIKey: QTSKGKRAUSQIQD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.49, ALogP 3.74, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: FYNDPJGSQYTAKR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.52, ALogP 3.75, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): Cc1ccccc1CN1CCC(C(=O)NCCc2c[nH]c3ccccc23)CC1
InChIKey: VQNHLBHTNLUGAW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.52, ALogP 4.05, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3CCN(Cc4ccccc4C)CC3)c2c1
InChIKey: VITNUIFTUFCBDI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.54, ALogP 4.06, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: PBCGIIRIOLOMJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.49, ALogP 3.88, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: WXTKBXGKRLFVQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 389.54, ALogP 4.52, HBA 2, HBD 2, PSA 48.13, QED 0.6
Compound (SMILES): Nc1ncc2cc3cnccc3cc2n1
InChIKey: HTMYPIWEXZOFDM-UHFFFAOYSA-N
Target: Casein kinase I delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1delta/epsilon (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 196.21, ALogP 1.76, HBA 4, HBD 1, PSA 64.69, QED 0.56
Compound (SMILES): Cc1cccc(-c2coc3c(c(O)cc4occ(-c5cccc(C)c5)c(=O)c43)c2=O)c1
InChIKey: YODNETMUXGRYDW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 10 uM after 72 hrs by SRB assay (Rvb = 823.13 +/- 15.79 nM)
Measurement: IC50 = 39.11 nM (pChEMBL 7.409999847412109)
Descriptors: MW 410.43, ALogP 5.56, HBA 5, HBD 1, PSA 80.65, QED 0.39
Compound (SMILES): COc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)cc5)c(=O)c43)c2=O)cc1
InChIKey: TWCHPOVZCCAPMG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 10 uM after 72 hrs by SRB assay (Rvb = 823.13 +/- 15.79 nM)
Measurement: IC50 = 499.76 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.42, ALogP 4.96, HBA 7, HBD 1, PSA 99.11, QED 0.39
Compound (SMILES): COc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)c(OC)c5)c(=O)c43)c2=O)cc1OC
InChIKey: HPVJWIGUQJWCAE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 8 uM after 72 hrs by SRB assay (Rvb = 823.13 +/- 15.79 nM)
Measurement: IC50 = 203.01 nM (pChEMBL 6.690000057220459)
Descriptors: MW 502.48, ALogP 4.97, HBA 9, HBD 1, PSA 117.57, QED 0.32
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)s1
InChIKey: OCQNLRXYCLHTBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 435.47, ALogP -0.21, HBA 9, HBD 4, PSA 198.51, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CJBCHBJIAGRVKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 656.74, ALogP -0.62, HBA 10, HBD 6, PSA 255.18, QED 0.1
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc2nnc(S(N)(=O)=O)s2)s1
InChIKey: PSWPNJDDMZNTMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 672.75, ALogP -2.91, HBA 16, HBD 6, PSA 306.74, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)s1
InChIKey: FNEDBWUYFNKTAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 983.11, ALogP -1.31, HBA 20, HBD 8, PSA 399.08, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WHJLVHLMLADCRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 2551.02
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc2nnc(S(N)(=O)=O)s2)s1
InChIKey: VHMSKGDWLANAQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 2567.03
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)s1
InChIKey: VCKCICDHXYEUSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 2877.38
Compound (SMILES): COc1cccc(-c2nc3ccccc3c(=S)[nH]2)c1
InChIKey: SGSOUQOVKICATR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells assessed as receptor binding to PGC1alpha by lanthascreenTR-FRET coactivator assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 268.34, ALogP 3.97, HBA 3, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): COc1cccc(-c2nc(OC)c3ccccc3n2)c1
InChIKey: JVKZOMRKPPPPJU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells assessed as receptor binding to PGC1alpha by lanthascreenTR-FRET coactivator assay
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1cccc(-c2nc(SC)c3ccccc3n2)c1
InChIKey: SAUVUKJMFHBLNQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells assessed as receptor binding to PGC1alpha by lanthascreenTR-FRET coactivator assay
Measurement: EC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 282.37, ALogP 4.03, HBA 4, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: QFHBAYMQVLMKAH-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 485.63, ALogP 4.47, HBA 4, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): CCCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: ZCANKGHYCWHDAH-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 499.66, ALogP 4.86, HBA 4, HBD 3, PSA 95.66, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C(C)C)c2ccc(Cc3ccccc3)cc21
InChIKey: FAAGCYPIDUFAHS-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 499.66, ALogP 4.72, HBA 4, HBD 3, PSA 95.66, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3ccccc3)cc21
InChIKey: DJFAPAQDMDGGSM-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 497.64, ALogP 4.47, HBA 4, HBD 3, PSA 95.66, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CCC2)c2ccc(Cc3ccccc3)cc21
InChIKey: NXRHUNYYQWAEPD-URLMMPGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 511.67, ALogP 4.86, HBA 4, HBD 3, PSA 95.66, QED 0.42
Compound (SMILES): COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: KHDNPBDGNXJORP-IZZNHLLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 487.6, ALogP 4.3, HBA 5, HBD 3, PSA 104.89, QED 0.48
Compound (SMILES): COCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: HPMVNXXVOVDOMU-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.63, ALogP 3.71, HBA 5, HBD 3, PSA 104.89, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccccc3)cc21
InChIKey: RQVAKFTYFHCKSG-IOWSJCHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 533.67, ALogP 5.38, HBA 4, HBD 3, PSA 95.66, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(CC(N)=O)c2ccc(Cc3ccccc3)cc21
InChIKey: QSXPAJKEBYTBFG-IZZNHLLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 486.62, ALogP 3.02, HBA 5, HBD 4, PSA 121.68, QED 0.39
Compound (SMILES): CCOC(=O)CN1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: XOSIMDZXJZLUIP-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 515.65, ALogP 4.1, HBA 6, HBD 3, PSA 104.89, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(CC(=O)O)c2ccc(Cc3ccccc3)cc21
InChIKey: OWKKAOIXYBAPSS-IZZNHLLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 487.6, ALogP 3.62, HBA 5, HBD 4, PSA 115.89, QED 0.39
Compound (SMILES): CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: JTRYMXBQTYBRPF-IOWSJCHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 535.69, ALogP 5.63, HBA 4, HBD 3, PSA 95.66, QED 0.29
Compound (SMILES): CCCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: VTNSVHHPVOOYNB-AJQTZOPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 549.72, ALogP 6.02, HBA 4, HBD 3, PSA 95.66, QED 0.25
Compound (SMILES): COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: JUZGQKDSNUFOCQ-XZWHSSHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 537.66, ALogP 5.46, HBA 5, HBD 3, PSA 104.89, QED 0.3
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5Cl)nn4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: MVAYPHGEGDDSJN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 8.91 nM (pChEMBL 8.050000190734863)
Descriptors: MW 631.11, ALogP 6.92, HBA 9, HBD 1, PSA 103.63, QED 0.16
Compound (SMILES): CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1
InChIKey: AWOPBSAJHCUSAS-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of recombinant murine ATGL expressed in Escherichia coli XL-1 lysates
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 283.38, ALogP 3.51, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cn1cc(-c2ccc(CN3Cc4ncccc4C3=O)c(F)c2)cn1
InChIKey: LIZQOZALTSDKFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation at human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.34, ALogP 2.78, HBA 4, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): Cn1cc2c(-c3cc(F)c(Cn4cnc5cnccc5c4=O)c(F)c3)cccc2n1
InChIKey: YEKADQKRALXHSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation at human muscarinic acetylcholine receptor M1 assessed as effect on receptor internalization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.39, ALogP 3.67, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(-n2cc(-c3ccncc3)cn2)cc1
InChIKey: UKGSBPKSNSXMDN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.4, ALogP 3.26, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CCNCC4)cn3)cc2)CC1
InChIKey: BLFBSGVUERKSST-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.57, ALogP 3.06, HBA 7, HBD 1, PSA 58.45, QED 0.65
Compound (SMILES): O=C(O)c1ccc([C@H]2C[C@@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: XBUXXJUEBFDQHD-NHCUHLMSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) by cell based assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): CC(C)n1nc(C(=O)O)cc1[C@H]1C[C@](O)(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)C1
InChIKey: KHTWMUPBBFFKQN-JUYNHDIISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused N-terminal GST tagged human FXR LBD expressed in human HEK293 cells by one hybrid reporter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 616.93, ALogP 8, HBA 7, HBD 2, PSA 110.61, QED 0.2
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using poly[Glu:Tyr] (4:1) substrate and ATP and [gamma33P]-ATP incubated for 30 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.32, ALogP 4.76, HBA 6, HBD 2, PSA 88.85, QED 0.43
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: BAWZESLJEVSFRN-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.44, ALogP 5.7, HBA 6, HBD 2, PSA 85.96, QED 0.31
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCOCC1
InChIKey: ZFCDNONWGMYBHA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.36, ALogP 3.44, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1C[C@H]2CC[C@@H](C1)O2
InChIKey: SBKJRDAJADZOCH-XGBSXSJOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 340.4, ALogP 3.97, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): Clc1cccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)c1
InChIKey: KZYRIPLWMMBMBL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Bioassay Evaluation: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, HRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 > 45900 nM (pChEMBL 4.3379998207092285)
Descriptors: MW 392.88, ALogP 4.35, HBA 6, HBD 1, PSA 71.75, QED 0.56
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)cc1
InChIKey: MQDVTXABMFOTPZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.46, ALogP 3.7, HBA 7, HBD 1, PSA 80.98, QED 0.58
Compound (SMILES): O=C(CCCc1c[nH]nn1)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1
InChIKey: GAMSNABJTRSYDT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human serum assessed as reduction in LPA 18:1 levels after 3 hrs by LC-MS/MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.33, ALogP 3.35, HBA 5, HBD 2, PSA 100.21, QED 0.69
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccc(Cl)cc4)n[nH]3)SC2C)cc1
InChIKey: GQZXBKZMCYRMGK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 436.93, ALogP 4.74, HBA 7, HBD 1, PSA 80.98, QED 0.5
Compound (SMILES): Cc1sc2ccccc2c1[C@@H]1C=CN=CN1
InChIKey: RQSGXVVELWHRNI-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A (unknown origin)
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 228.32, ALogP 3.4, HBA 3, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN(C)C
InChIKey: OAXPZAPALNMAIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 14256 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.4, ALogP 2.44, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cc(C)c(=O)n(C)c2C)cc(OC)c1CN(C)C
InChIKey: GQTWFQWDINXZPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 30652 nM (pChEMBL 4.510000228881836)
Descriptors: MW 330.43, ALogP 2.75, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN(C)C
InChIKey: JSTVWXBDEJQXEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 23005 nM (pChEMBL 4.639999866485596)
Descriptors: MW 330.43, ALogP 2.75, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN(C)C
InChIKey: UIULTDHSORWSLL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 23576 nM (pChEMBL 4.630000114440918)
Descriptors: MW 352.43, ALogP 3.28, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3ncccc23)cc(OC)c1CN(C)C
InChIKey: MTMDVAIOWKVHEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 47359 nM (pChEMBL 4.329999923706055)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 isoform long, bromodomain 1 by BROMOScan analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3ccncc23)cc(OC)c1CN(C)C
InChIKey: UPTRHHQDRFTXBF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cccnc23)cc(OC)c1CN(C)C
InChIKey: ZQINLBLOOLHFAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cncnc23)cc(OC)c1CN(C)C
InChIKey: SZKYAPUMPFTJEP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 2.07, HBA 7, HBD 0, PSA 69.48, QED 0.7
Compound (SMILES): COc1cc(-c2cc(C)c(=O)n(C)c2C)c(OC)cc1CN(C)C
InChIKey: ZEAWZAPWYCAHPL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 61917 nM (pChEMBL 4.210000038146973)
Descriptors: MW 330.43, ALogP 2.75, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c(C)c2C)c(OC)cc1CN(C)C
InChIKey: HVCMKCFFIPJAMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 43998 nM (pChEMBL 4.360000133514404)
Descriptors: MW 330.43, ALogP 2.75, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C
InChIKey: BJFSUDWKXGMUKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 isoform long, bromodomain 1 by BROMOScan analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3ccccc23)c(OC)cc1CN(C)C
InChIKey: MRBGNQFNVNUZTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 47095 nM (pChEMBL 4.329999923706055)
Descriptors: MW 352.43, ALogP 3.28, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CN(c1ccc(O)cc1)c1nc(-c2ccccn2)cs1
InChIKey: OXXRMKKAGJYBBX-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 283.36, ALogP 3.68, HBA 5, HBD 1, PSA 49.25, QED 0.8
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: FZTJERAWWYKCDB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 477.96, ALogP 3.87, HBA 8, HBD 1, PSA 87.89, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)CC1
InChIKey: FBFCEASGGVTKEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 436.91, ALogP 3.57, HBA 8, HBD 1, PSA 93.24, QED 0.53
Compound (SMILES): Cc1nn(C2CCNCC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: YAZNPWINUJRGSE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 422.92, ALogP 3.93, HBA 8, HBD 2, PSA 84.96, QED 0.52
Compound (SMILES): CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: HXLBSRYLXTTYQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.96, ALogP 4.19, HBA 8, HBD 1, PSA 93.24, QED 0.49
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@@H](C)O)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: PZKWAHCUWGHBLH-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 494.99, ALogP 3.55, HBA 9, HBD 2, PSA 113.47, QED 0.44
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIKey: XLOGLWKOHPIJLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2(unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.46, ALogP 4.57, HBA 5, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCN(C)CC3)c3ncnc(N)c23)cc1
InChIKey: RSWVUHGRSKMXFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.46, ALogP 1.63, HBA 7, HBD 1, PSA 76.1, QED 0.77
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: QZCWPDPWSBOTEU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.51, ALogP 2.41, HBA 7, HBD 1, PSA 76.1, QED 0.73