lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)c1nn(CC(=O)N[C@H]2C[C@@](C)(O)C2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: QPCDYECHYJLLJT-KKWRRTDGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 424.91, ALogP 1.62, HBA 8, HBD 3, PSA 108.86, QED 0.59
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)C[C@H](C)C1
InChIKey: NNRHRDJYTZZMMS-HHCCDPJTSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.39, ALogP 3.91, HBA 4, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): COc1c(O)cc2c(c1C)C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C
InChIKey: XAXJBZNZNJCMRZ-YYFDBVFDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse BMDMs assessed as reduction in pyroptosis activity preincubated with LPS for 4 hrs followed by compound addition for 30 mins prior to nigericin addition and measured after 1 hr by ELISA
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 466.62, ALogP 5.28, HBA 5, HBD 2, PSA 83.83, QED 0.59
Compound (SMILES): O=C1[C@H](c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: DJIKDPQULYFXDL-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 419.6 nM (pChEMBL 6.380000114440918)
Descriptors: MW 445.48, ALogP 2.81, HBA 7, HBD 0, PSA 89.79, QED 0.58
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc2c(c(-c3ccnc4nc[nH]c34)c1)OCC2
InChIKey: WGNUUCXVXOZDAK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 345.41, ALogP 3.58, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: UIUYPHONWLBVQL-ZWCPXBSBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 4403.9
Compound (SMILES): CCOc1ccc(N)cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MUYYZQVSUWCEQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.3, ALogP 3.94, HBA 3, HBD 2, PSA 64.35, QED 0.84
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIKey: PIXIFXDTGSNYLW-VVFVXTANSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor stably expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 5 mins by Lance Ultra cAMP assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.58, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: GGILFLQLRYSOLS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of KV1.5 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.57, ALogP 5.29, HBA 5, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): COc1ccc(-c2snnc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: OCKCVMKASHLWDW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 342.42, ALogP 4.42, HBA 6, HBD 2, PSA 75.47, QED 0.73
Compound (SMILES): CNC(=O)C[C@H](CC1CCN(C(=O)Cc2ccc3[nH]c(=O)cc(C)c3c2)CC1)NC(=O)c1ccc(-c2ccccc2)cn1
InChIKey: KONIAWXAEVQCES-MHZLTWQESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 579.7, ALogP 4, HBA 5, HBD 3, PSA 124.26, QED 0.28
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C(C)C)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: VRWGJEGSNQCDOR-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 507.57, ALogP 2.47, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(-c2ccccc2)cc1.Cl.Cl
InChIKey: AVWYTPYJFCZPDK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.47, ALogP 4.32, HBA 3, HBD 1, PSA 38.49, QED 0.66
Compound (SMILES): CC(C)(C)NP(=O)(NC(C)(C)C)c1nncc2c1CC1CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: ZIGDITICULVAJV-BMQKOIKESA-N
Target: Cytochrome P450 7B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75881
Assay: Binding affinity to recombinant human CYP7B1 assessed as substrate-type binding by measuring dissociation constant by spectrophotometric titration method
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 516.71, ALogP 5.39, HBA 4, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): Cl.O=C(Cc1cccs1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: NMZTYFMMLJHPKN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 2299 nM (pChEMBL 5.639999866485596)
Descriptors: MW 404.58, ALogP 5.03, HBA 3, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): Clc1ccc2c(c1)CC1(CCOCC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: VVNYWTLIUKPJGZ-XGAFWQRZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 465, ALogP 5.32, HBA 6, HBD 0, PSA 62.06, QED 0.52
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@H](O)c1ccco1
InChIKey: XSBCFLGDNDHVIP-ZDQJCKGKSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 expressed in baculovirus infected insect cell using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 542.57, ALogP 5.02, HBA 5, HBD 5, PSA 136.46, QED 0.21
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3ccc4[nH]ccc4c3)nn2)nc(N)n1
InChIKey: CYEFGYPIAQKJEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 406.45, ALogP 3.69, HBA 7, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): COc1ccc2nc(N3CCCCC3)c(-c3cc(-c4cccc(O)c4)[nH]c(=S)c3C#N)cc2c1
InChIKey: YEQILMUTFWLAAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by ADP-Glo luminescent assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 468.58, ALogP 6.2, HBA 6, HBD 2, PSA 85.17, QED 0.35
Compound (SMILES): COc1ccc(-c2noc(C)c2-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: RFMZITXZPYNTOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.44, ALogP 5.9, HBA 4, HBD 0, PSA 44.49, QED 0.42
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)c(F)c1
InChIKey: UWMXKOHTMOEUML-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 373.37, ALogP 5.19, HBA 4, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): CC(C)=C1C(=O)Nc2cc(-c3cnn(C)c3)c(NS(=O)(=O)c3ccccc3F)cc21
InChIKey: NBIKVVDURUWVJW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.47, ALogP 3.77, HBA 5, HBD 2, PSA 93.09, QED 0.62
Compound (SMILES): CC[C@H](CO)NC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: NJEKCFJYMFUHPJ-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.49, ALogP 4.6, HBA 4, HBD 3, PSA 78.01, QED 0.44
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(Cl)c(Cl)c1.Cl.Cl
InChIKey: QIVQLDAOIIGVRD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 353.29, ALogP 4.22, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C#N)ccc1CN3
InChIKey: YPJSFIQDRPQLPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 488.64, ALogP 4.1, HBA 9, HBD 2, PSA 103.4, QED 0.57
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccc(F)cc2)c(O)cc1O
InChIKey: PEXJRVZAOZAYCB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 312.34, ALogP 4.21, HBA 4, HBD 2, PSA 58.28, QED 0.76
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1ccc(C2CC2)c(C(N)=O)c1O
InChIKey: PYGWVVLVGYJYLJ-WMLDXEAASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 = 560.4 nM (pChEMBL 6.25)
Descriptors: MW 311.43, ALogP 4.38, HBA 2, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1nccs1
InChIKey: OEWYFSMFZVYMCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 3.95, HBA 7, HBD 1, PSA 75.8, QED 0.43
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccccc1CN3
InChIKey: NRKPJTBUHZKLGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 463.63, ALogP 4.23, HBA 8, HBD 2, PSA 79.61, QED 0.6
Compound (SMILES): CCCCCCCCCc1cc(OC)cc(=O)[nH]1
InChIKey: RTUDHHFSWFOIHC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 251.37, ALogP 3.68, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: ZHDZMAWHUOGZQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.89, ALogP 6.29, HBA 4, HBD 3, PSA 98.04, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc(O)c2C#N)cc1
InChIKey: SNXZUTHORCCCOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.47, ALogP 5.65, HBA 5, HBD 3, PSA 107.27, QED 0.37
Compound (SMILES): N#CCc1cn(-c2cccc(NC3CCCN(C(=O)C4CC4)C3)c2)c(-c2ccc3ccccc3c2)n1
InChIKey: MAACZSCHHJKDPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by HotSpot assay
Measurement: IC50 = 298.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 475.6, ALogP 5.57, HBA 5, HBD 1, PSA 73.95, QED 0.4
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: RCNKCTKLWHVLHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 495.49, ALogP 1.77, HBA 10, HBD 1, PSA 134.62, QED 0.55
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)CO
InChIKey: XXGISHVVRYYHCS-SONOPUAISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at wildtype Estrogen receptor (unknown origin) transfected in SK-BR-3 cells co-transfected with estrogen receptor element incubated for 24 hrs in presence of beta-estradiol by Dual-Glo reporter gene assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 728.72, ALogP 6.29, HBA 6, HBD 3, PSA 88.67, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc(O)c2C#N)cc1
InChIKey: HJBJDOWJXRJZNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.47, ALogP 5.95, HBA 4, HBD 3, PSA 98.04, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)c1ccc2c(c1)OCCO2
InChIKey: LJVSOYAPWRTBDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 307.71, ALogP 3.5, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1cccc(-c2c[nH]c3ccnc(Nc4ccc(Oc5ccnc6cc(OCC(C)(C)O)ccc56)c(F)c4)c3c2=O)c1
InChIKey: OZIZRJFBDUUQNT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 576.63, ALogP 7.27, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(C#N)cnc4OC)c3F)ccc12
InChIKey: SSLJTNRXSFBMNK-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Activation of GCN2 in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by halofuginone addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 498.47, ALogP 2.72, HBA 8, HBD 2, PSA 138.48, QED 0.42
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCCc3ccccc3)ccc(O)c2N1
InChIKey: BYWZKWGUQVYQAJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 356.42, ALogP 2.37, HBA 5, HBD 4, PSA 90.82, QED 0.43
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(-c2cncs2)cc1.Cl.Cl
InChIKey: JXJBLPMTPSTDTB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 367.52, ALogP 4.04, HBA 5, HBD 1, PSA 37.39, QED 0.62
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)[C@@H](C)O
InChIKey: DWONOJIJAQHCPC-DYVFJYSZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 364.42, ALogP 2.43, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2[C@H](C)CCC[C@@H]2c2ccccc2)c1
InChIKey: AFQZJSBDHFWUKX-CRAIPNDOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.42, ALogP 3.47, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1-c1nc(-c2ccccc2)no1
InChIKey: QUVWIPWKEWECPJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 33240 nM (pChEMBL 4.480000019073486)
Descriptors: MW 370.48, ALogP 4.1, HBA 6, HBD 2, PSA 80.05, QED 0.65
Compound (SMILES): CCNc1cc(C(=O)C2CCCC2)ccc1OC
InChIKey: TXWKZQAWLIBOLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 247.34, ALogP 3.5, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: RKDAMTQMGLWFJP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 474.58, ALogP 4.1, HBA 4, HBD 5, PSA 119.56, QED 0.22
Compound (SMILES): COc1ccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)cc1
InChIKey: YUPKKHKTFPHGDC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.44, ALogP 3.5, HBA 5, HBD 1, PSA 63.27, QED 0.76
Compound (SMILES): CC1CCN(c2ccccc2CN2CCN(C(=O)C3(NC(=O)Oc4ccccc4)CCCCC3)CC2)CC1
InChIKey: CRPQEZVIEUHJNR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 518.7, ALogP 5.06, HBA 5, HBD 1, PSA 65.12, QED 0.58
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](NC(=O)CCNC(=N)N)CN2C1=O
InChIKey: KLOVFBFHFHKKJQ-ZUENRTTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1219.42
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2cccnc2)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: YRQMHWCAHZRBLS-DNQXCXABSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 470.51, ALogP 3.77, HBA 6, HBD 0, PSA 84.22, QED 0.43
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2OC)N3)ccc1F
InChIKey: ULCIVHLQFMURQB-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to recombinant his tagged GAK (unknown origin) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 459.5, ALogP 3.14, HBA 8, HBD 3, PSA 114.47, QED 0.55
Compound (SMILES): Cl.O=C(c1ccc[nH]1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: ATCXIBXBADTBGE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 4124 nM (pChEMBL 5.380000114440918)
Descriptors: MW 373.5, ALogP 4.37, HBA 2, HBD 1, PSA 39.34, QED 0.7
Compound (SMILES): Cc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1
InChIKey: QCEDMLHJEOQQBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 90 mins in presence of ATP by fluorescence microplate reader
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 465.58, ALogP 4.41, HBA 8, HBD 2, PSA 125.59, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: NPQMLNFUSZPESN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 504.59, ALogP 2.23, HBA 6, HBD 2, PSA 144.07, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CCCN2
InChIKey: KTUIHDXHABRDSX-NGSHPTGOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.59, ALogP 4.75, HBA 3, HBD 1, PSA 24.5, QED 0.74
Compound (SMILES): O=c1cc(O)cc(CCc2ccc3c(c2)Cc2ccccc2-3)[nH]1
InChIKey: MRUQZCGVIQYKRA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 303.36, ALogP 3.44, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): Cc1ncc2c(C(=O)N3CCn4ncnc4C3)c(N)n(-c3c(C)ccc(O)c3C)c2n1
InChIKey: DUNPLBXFZIMEHK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 1.88, HBA 9, HBD 2, PSA 127.98, QED 0.51
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: CXIHYKTXPXCING-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 270.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 597.75, ALogP 4.1, HBA 9, HBD 2, PSA 114.15, QED 0.26
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: CSICYBUDESSOGV-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 426.49, ALogP 4, HBA 5, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@H]3O
InChIKey: BQMSKLCEWBSPPY-UKRKRAMSSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Agonist activity at GPR183 (unknown origin) transfected in HEK293 cells cotransfected with CRE-luciferase plasmid assessed as impairment of forskolin induced luciferase activity preincubated for 30 mins followed by forskolin induction and measured after 4 hrs by dual luciferase assay
Measurement: EC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 418.66, ALogP 5.47, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1Cl
InChIKey: KFBWRNRNLGAXHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 319.74, ALogP 3.37, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(Br)cc4)CCCCC3)c2c1
InChIKey: JYGXMLSQXJFHRO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.44, ALogP 5.12, HBA 3, HBD 4, PSA 95.25, QED 0.35
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(S(C)(=O)=O)ccc34)nn2)nc(N)n1
InChIKey: MRAZZSCETIEKQE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 484.55, ALogP 3.1, HBA 9, HBD 2, PSA 156.23, QED 0.39
Compound (SMILES): O=C(N[C@H](B(O)O)C1CCCC1)c1cn(C2CCCCC2)nn1
InChIKey: RRXAWRLAUGXLHH-AWEZNQCLSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 320.2
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(OC)n1
InChIKey: DNYYSAMEGBUKGS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of KV1.5 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 3.57, HBA 5, HBD 2, PSA 89.55, QED 0.72
Compound (SMILES): COc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: ZAEZRHQAXNPZLN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 320.39, ALogP 4.5, HBA 4, HBD 1, PSA 57.37, QED 0.77
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: WACRGWFJGJAECA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 690.77, ALogP 7.03, HBA 9, HBD 3, PSA 158.42, QED 0.08
Compound (SMILES): Cc1nnc2c(NCCCCNC(=O)c3ccccc3)nc3ccccc3n12
InChIKey: WPISLGBRKJFEFJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.45, ALogP 3.21, HBA 6, HBD 2, PSA 84.21, QED 0.49
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: VONJCWNKPFFSJN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 23.34 nM (pChEMBL 7.630000114440918)
Descriptors: MW 442.56, ALogP 5.97, HBA 4, HBD 3, PSA 79.04, QED 0.29
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C1
InChIKey: KMTYDGYYZOIXRG-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 477.96, ALogP 2.72, HBA 7, HBD 2, PSA 111.07, QED 0.43
Compound (SMILES): O=C(NC1CCNCC12CC2)C(F)(F)Oc1ccccc1
InChIKey: KNKYRXMSMXONIQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.32, ALogP 1.92, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1-c1nc(Cc2ccccc2)no1
InChIKey: KRAAURHOVFFNAO-UHFFFAOYSA-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 insect cells measured after 30 to 90 sec by absorbance based assay
Measurement: IC50 = 74680 nM (pChEMBL 4.130000114440918)
Descriptors: MW 384.51, ALogP 4.02, HBA 6, HBD 2, PSA 80.05, QED 0.61
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(CC4CC4)c(=O)c3c2C)c1Cl
InChIKey: NQCMGNQBWIZUQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K+HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control.
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 478.98, ALogP 4.8, HBA 6, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): OC[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: UUBWUVRUWLCZIU-BXWFABGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated for 7 to 10 mins by automated patch clamp method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 424.93, ALogP 4.13, HBA 6, HBD 1, PSA 73.06, QED 0.68
Compound (SMILES): Cl.O=C(CCc1ccsc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: CVETUNMYUBXSHO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from DOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 5516 nM (pChEMBL 5.260000228881836)
Descriptors: MW 418.61, ALogP 5.42, HBA 3, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C)c(C)nc21
InChIKey: BGGQMRVFAYRPSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.5, ALogP 2.79, HBA 8, HBD 2, PSA 115.09, QED 0.5
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4CC)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: RUUWTDVRBGAQCD-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 475.55, ALogP 1.77, HBA 8, HBD 2, PSA 120.3, QED 0.4
Compound (SMILES): CC(C)(CCNS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1cccc(C(F)(F)F)c1
InChIKey: KXCVROIANYAWDS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 466.51, ALogP 2.73, HBA 7, HBD 2, PSA 118.12, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)N(c1cc(Cl)nc(OCCC(=O)O)n1)CCC2C
InChIKey: KDONKTZVXFGLDX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 361.83, ALogP 3.94, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(S(=O)(=O)CC)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: WSIYLQSFWKMCOX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 675.84, ALogP 3.82, HBA 10, HBD 2, PSA 148.29, QED 0.21
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: ABDZDGAYOUCIOR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.63, ALogP 4.97, HBA 9, HBD 4, PSA 137.3, QED 0.11
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5cc(C(F)(F)F)ccc5C)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: TVTKUQMRVFDNGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 593.05, ALogP 7.29, HBA 7, HBD 2, PSA 98.72, QED 0.18
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5(C)CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: RDDXIDPAWAFIMB-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 519.58, ALogP 2.4, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccccc2)c1
InChIKey: QTEUKKSXBURGBJ-KBXCAEBGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=c1c2nnc(C3(C4CC4)CC3)n2c2c(n1CC1CC1)CCCC2
InChIKey: DAJMAHYQLJFZEY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 324.43, ALogP 2.62, HBA 5, HBD 0, PSA 52.19, QED 0.87
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NCCCc5ccc(N)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: ZXUWYRWWPADNPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 568.13, ALogP 5.85, HBA 8, HBD 3, PSA 124.74, QED 0.13
Compound (SMILES): O=C(N[C@H](B(O)O)C1CCCCC1)c1cn(C2CCCCC2)nn1
InChIKey: SSGADSLNPZAYBK-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 44613 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIKey: ZRKHYNZBHJKQOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 504.59, ALogP 2.5, HBA 6, HBD 2, PSA 144.07, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cnc1N
InChIKey: NXXBDYHMHHINFC-YVEFUNNKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Binding affinity to apo-PRMT5 (unknown origin) assessed as dissociation constant incubated for 1 hr in presence of Me0 peptide by double titration based analysis
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 409.52, ALogP 3.52, HBA 6, HBD 2, PSA 101.21, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C2CCCCC2)nn1)B(O)O
InChIKey: RIVIFLZKWVUDSY-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 2952 nM (pChEMBL 5.53000020980835)
Descriptors: MW 319.21
Compound (SMILES): CC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cn1
InChIKey: IDNFFZUHFOQNRQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) in presence of ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.54, ALogP 3.96, HBA 8, HBD 2, PSA 108.82, QED 0.45
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1
InChIKey: KMVBIPSQSSTTCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544, ALogP 3.56, HBA 8, HBD 2, PSA 105.04, QED 0.47
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CNC1
InChIKey: GLOFAMHSVMGLKL-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of N-terminal GST-tagged human CSNK1E (1 to 348 residues) expressed in baculovirus infected Sf21 insect cells preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.58, ALogP 3.81, HBA 8, HBD 3, PSA 88.4, QED 0.54
Compound (SMILES): C[C@@H](n1ncc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: PLRIVCSVQZDBGC-MPBGBICISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.83, ALogP 3.07, HBA 7, HBD 1, PSA 85.83, QED 0.52
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccc6[nH]ccc6c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LZISOVVRCWGXJQ-MRNHVLJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 615.77, ALogP 6.82, HBA 5, HBD 2, PSA 75.82, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(F)c1
InChIKey: XZJTXLBTECDTKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 362.34, ALogP 1.83, HBA 5, HBD 2, PSA 119.47, QED 0.74
Compound (SMILES): OCC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: UUBWUVRUWLCZIU-IMVGXKCNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated for 7 to 10 mins by automated patch clamp method
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 424.93, ALogP 4.13, HBA 6, HBD 1, PSA 73.06, QED 0.68
Compound (SMILES): CN(CCc1cccnc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: XPTUUTSFMHAOPS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO A expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 430.5, ALogP 3.93, HBA 6, HBD 1, PSA 75.8, QED 0.41