lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N(C(=O)C(F)(F)F)[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: JQQKHTZIQDYQKN-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 595.54, ALogP 1.9, HBA 6, HBD 2, PSA 139.68, QED 0.45
Compound (SMILES): C[C@@H]1N(C(=O)[C@@H](N)CCCNC(=N)N)C[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: UBRMVDUSQBGUJV-USXUVBGUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.26
Compound (SMILES): COC(=O)c1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1
InChIKey: UNSALLVDCOJKRG-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 477.5, ALogP 3, HBA 7, HBD 0, PSA 97.63, QED 0.42
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)OC2
InChIKey: HCQLDLQFOFYGQX-CRMALEEUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 830.08, ALogP 5.81, HBA 8, HBD 5, PSA 173.19, QED 0.23
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(I)s2)=C(O)C1
InChIKey: GZIUVXBUPSUILG-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 22430 nM (pChEMBL 4.650000095367432)
Descriptors: MW 500.4, ALogP 5.84, HBA 5, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3cccnc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: IQJPELKKJONSJP-NRFANRHFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 489.34
Compound (SMILES): COc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2[C@@H]1CCN(c2c(C)cccc2F)C1
InChIKey: FPDYDYCMSXAOJC-LJQANCHMSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.51, ALogP 5.78, HBA 5, HBD 0, PSA 39.4, QED 0.33
Compound (SMILES): COc1cc(F)ccc1-c1ccnnc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CC3(COC3)C2)c1
InChIKey: ZDRJDVGKRZLSML-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 by TR-FRET analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 566.53, ALogP 3.61, HBA 7, HBD 0, PSA 101.93, QED 0.42
Compound (SMILES): CCOc1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XXJQTEUOFYZZJB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 24560 nM (pChEMBL 4.610000133514404)
Descriptors: MW 484.01, ALogP 6.43, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): Cc1ccc(NC2CCNCC2)cc1CN(C)[C@H](C)c1cccc2ccccc12
InChIKey: JGNBZJZLQHQXGO-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.57, ALogP 5.51, HBA 3, HBD 2, PSA 27.3, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(-n2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1Br)C(F)(F)F
InChIKey: UNLCKJAHAJCRSA-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant Ecto-5'-nucleotidase
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 588.37, ALogP 5.21, HBA 8, HBD 1, PSA 111.35, QED 0.3
Compound (SMILES): CCCOc1ccc(-c2noc(C)c2-c2ccc(OCCC)cc2)cc1
InChIKey: BFDNYHCTWLMIAB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.45, ALogP 5.89, HBA 4, HBD 0, PSA 44.49, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: VSUOLYRCFVTRLI-OQCJWFJHSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1844.14
Compound (SMILES): c1ccc(CCNCc2cccc(OCc3ccccc3)c2)cc1
InChIKey: VSBLBCZNTMVPKE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 317.43, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): COc1cc(SCC(F)F)c(OC)cc1CCN
InChIKey: LVCSIKISADNGMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 277.34, ALogP 2.56, HBA 4, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2C(C)C)c(OC)c1
InChIKey: JPKCKMVUACEJCR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 4.47, HBA 3, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(Nc2cccc(OC(F)(F)F)c2)nc1N
InChIKey: NWDIVFCZDQQTBK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 442.85, ALogP 5.58, HBA 6, HBD 3, PSA 89.27, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)NCC(C)C)ccc1/C=C/c1ccc2c(c1)OCO2
InChIKey: DXRYBRXMMXPVHB-GQCTYLIASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 352.43, ALogP 4.67, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): O=C(NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2)c1cnc2cc(Cl)ccc2c1
InChIKey: ORAMYWKGHZXVDV-APIAWQDPSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 478.86, ALogP 4.66, HBA 6, HBD 1, PSA 90.14, QED 0.57
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@@H]4[C@H](C2)N(C)CC[C@@]314
InChIKey: XYYVYLMBEZUESM-FVEFGIFQSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity at TLR4 in mouse BV-2 cells assessed as inhibition of LPS-induced NO overproduction incubated for 24 hrs by 2,3-diaminonaphthalene reagent based microplate reader analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 297.35, ALogP 1.71, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc5nc(N6CCCC6)ncc5c4)n3)cc2)CC1
InChIKey: SQOMOSJFRBLISD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 466.59, ALogP 4.18, HBA 8, HBD 1, PSA 73.31, QED 0.47
Compound (SMILES): CN(c1cccc(Br)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: SBVUQIIFLJHGBC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.63, ALogP 3.51, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5
InChIKey: UQCNKQCJZOAFTQ-DXEWXGHRSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity at TLR4 in mouse BV-2 cells assessed as inhibition of LPS-induced NO overproduction incubated for 24 hrs by 2,3-diaminonaphthalene reagent based microplate reader analysis
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 301.34, ALogP 0.75, HBA 5, HBD 2, PSA 70, QED 0.74
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)nc1
InChIKey: SYGPTJITHPPYHL-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 = 0.99 nM (pChEMBL 9)
Descriptors: MW 352.4, ALogP 4.18, HBA 5, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3cnc4ncccn34)cs2)cc1
InChIKey: TYJBAIBYGZGWLS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 338.35, ALogP 3.5, HBA 8, HBD 1, PSA 98.25, QED 0.45
Compound (SMILES): O=CN(O)C[C@H](O)[C@H](O)[C@H](O)CC(F)P(=O)([O-])O.[Na+]
InChIKey: XWAHGTLTFFZDBR-HASCPWPMSA-M
Target: Phosphoheptose isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q93UJ2
Assay: Inhibition of Burkholderia pseudomallei K96243 GMHA expressed in Escherichia coli BL21 (DE3) cells using sedoheptulose-7-phosphate as substrate preincubated for 30 mins followed by substrate and ATP addition measured after 30 mins by luminescence based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 291.17, ALogP -2.22, HBA 6, HBD 6, PSA 158.76, QED 0.13
Compound (SMILES): CC(C)c1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: ZTHKKVMXKZSEEZ-ONEGZZNKSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 284.32, ALogP 2.12, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1O
InChIKey: RNZFPAXXNGHMBF-YVLHZVERSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 400.41, ALogP 3.94, HBA 7, HBD 1, PSA 109.98, QED 0.44
Compound (SMILES): CN(C)C1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)n[nH]c3c2)CC1
InChIKey: XFGYODWEACUOJX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 501.59, ALogP 5.58, HBA 5, HBD 3, PSA 75.87, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2cnc[nH]2)on1
InChIKey: IXNZCQBMBCOJJX-NSIKDUERSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 392.42, ALogP 3.83, HBA 5, HBD 4, PSA 124.94, QED 0.5
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1cccs1
InChIKey: TYKVWCRBNZPGRU-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 372.24, ALogP 4.46, HBA 3, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC6(CC6)C5)cn4c3=O)c2)C[C@H](C)C1
InChIKey: RWFOTIRQBYEIRV-GCSLNTQSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of recombinant Cbl-b (unknown origin) ubiquitination incubated for 1 hr by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 536.6, ALogP 4.94, HBA 7, HBD 0, PSA 60.36, QED 0.36
Compound (SMILES): Cc1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: OTIGKMXGJJEDJY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 308.38, ALogP 4.38, HBA 4, HBD 2, PSA 58.28, QED 0.75
Compound (SMILES): c1ccc(COc2ccc(CNCc3ccccn3)cc2)cc1
InChIKey: ISPSMRJSKGJOLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 3.95, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CC(C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)n1cc2cccc(C(N)=O)c2n1
InChIKey: SUMTVHQFYQEUPT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.43, ALogP 2.46, HBA 6, HBD 1, PSA 97.35, QED 0.66
Compound (SMILES): Cn1cc(CNCc2cccc(O)c2)c2cc(C(=O)NCCCN)ccc21
InChIKey: GMQTWPNRFWLVQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.47, ALogP 2.25, HBA 5, HBD 4, PSA 92.31, QED 0.46
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCOCC3)cn2)cc1
InChIKey: IABXVJILZYNSTM-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human Histamine H3 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 398.51, ALogP 2.6, HBA 6, HBD 0, PSA 59.83, QED 0.67
Compound (SMILES): O=C(c1cc(O)ccc1F)N1CCN(Cc2cccc(Sc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: BAKMQOKBJXBWNP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 491.51, ALogP 5.05, HBA 5, HBD 1, PSA 56.67, QED 0.51
Compound (SMILES): Cn1cnc2cc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)ccc21
InChIKey: XRIODUYLAULGQN-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.34, ALogP 3.33, HBA 4, HBD 0, PSA 58.44, QED 0.57
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2c(C)noc2C)c1
InChIKey: XYAJFHRDXXJKMR-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 393.49, ALogP 4.1, HBA 5, HBD 2, PSA 90.38, QED 0.63
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCNC(=O)OC(C)(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: WRJNGUOMTGDSFP-KEXBORSJSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 907.2, ALogP 4.32, HBA 13, HBD 8, PSA 225.73, QED 0.08
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CC4CCC(C3)O4)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: BUUGRAALBYDMEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 543.58, ALogP 3.06, HBA 10, HBD 2, PSA 131.04, QED 0.46
Compound (SMILES): N[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: QQCDWCOXUBUYDI-WBAXXEDZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 409.92, ALogP 3.85, HBA 6, HBD 1, PSA 78.85, QED 0.71
Compound (SMILES): O=C(COc1ccc(Cl)c(F)c1)NC12CC(n3cnnn3)(C1)C2
InChIKey: PZJPMKIHGCMUKO-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 337.74, ALogP 1.29, HBA 6, HBD 1, PSA 81.93, QED 0.89
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(NC(=O)NCCOCCO)CC[C@]3(C)CC[C@]12C
InChIKey: QFKCZLVIJVHGBP-CDKFMWKUSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 552.76, ALogP 5.67, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): CCCc1ccc([C@H]2N[C@@H](C(=O)OC)Cc3c2[nH]c2ccccc32)cc1
InChIKey: JUYOYWQFYPCIIQ-WOJBJXKFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Antagonist activity at human CCKBR
Measurement: IC50 = 31930 nM (pChEMBL 4.5)
Descriptors: MW 348.45, ALogP 3.9, HBA 3, HBD 2, PSA 54.12, QED 0.7
Compound (SMILES): COc1cc(Br)ccc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: YRKMNXUCVFXZPR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 405.34, ALogP 6.35, HBA 2, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NCc1cccc(OC(F)F)c1
InChIKey: VOMZCFQLLQIYQU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.43, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): CC(C)C[C@H]1C[C@@H](c2onc([C@@H](CC(=O)O)CC(=O)Nc3ccc(F)cc3Cl)c2C2CC2)C1
InChIKey: PAJUDUOQEHBSHJ-OIISXLGYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 476.98, ALogP 6.47, HBA 4, HBD 2, PSA 92.43, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIKey: OEDDCLVPAXUXGI-USGWDKCYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for 120 mins by SPR analysis
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1456.2
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(CC)C(=O)[C@H](C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2(C)C
InChIKey: JPGVIUBNPSNSTP-GPWHBBDMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 691.73, ALogP 5.4, HBA 10, HBD 1, PSA 167.21, QED 0.19
Compound (SMILES): CCOc1cc(CN2CCC(O)(CNc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: HPUKFZPZBICPQL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 522.62, ALogP 5.43, HBA 6, HBD 3, PSA 91.26, QED 0.31
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc2ccccc2c1
InChIKey: KDHDWHVUYMQAPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 491.55, ALogP 3.25, HBA 8, HBD 3, PSA 159.06, QED 0.27
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Sc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: JAMAZSAOCIYGKO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.9, ALogP 5.42, HBA 8, HBD 0, PSA 100.27, QED 0.16
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIKey: LNPUHWGMBQWZGS-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.36, ALogP 2.48, HBA 6, HBD 2, PSA 127.64, QED 0.34
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C2CCN(C)CC2)c(=O)n3C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: GBLFYEMBPDQUEJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 640.83, ALogP 4.82, HBA 8, HBD 2, PSA 104.6, QED 0.29
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccncc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C2(C)C
InChIKey: FGTIUPCPWAYEGE-RCTKEMKKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 552.68, ALogP 2.13, HBA 7, HBD 3, PSA 153.52, QED 0.45
Compound (SMILES): O=c1c2c(Cc3ccccc3)n[nH]c2c2cccnc2n1-c1ccccc1
InChIKey: NOZMPLJNURLIAQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A3 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 352.4, ALogP 3.85, HBA 4, HBD 1, PSA 63.57, QED 0.54
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN[C@@H](C)CO)cn2)c1C
InChIKey: GPLZEDCQVKSJTE-QFIPXVFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 596.73, ALogP 4.21, HBA 8, HBD 6, PSA 148.5, QED 0.12
Compound (SMILES): C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ncccn1
InChIKey: ZACMILMSJGPVPZ-DNTJNYDQSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00395
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 302.29, ALogP 1.9, HBA 5, HBD 1, PSA 71.22, QED 0.58
Compound (SMILES): CC(C)c1ccc(F)c2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12
InChIKey: QRTUECBYTYJXHL-ANMXJASRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 496.58, ALogP 2.74, HBA 4, HBD 3, PSA 111.37, QED 0.51
Compound (SMILES): Cc1cccc(C(=O)c2cn(-c3ccc(C(=O)O)s3)c3ccccc23)c1
InChIKey: OTAYKHLDYDVCAM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 79800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.42, ALogP 4.93, HBA 4, HBD 1, PSA 59.3, QED 0.52
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccnc3)c3cc(Cl)ccc23)c2nc(N)nc(N)c12
InChIKey: BYLGSNGPGPEJML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 419.88, ALogP 3.3, HBA 9, HBD 2, PSA 126.35, QED 0.46
Compound (SMILES): Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: CPTHYOWSIVDWCW-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.46, ALogP 3.99, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): C[C@@H](C#N)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: ITEFJYULOGGVFG-AYSMAOOMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.46, ALogP 4.46, HBA 6, HBD 0, PSA 76.5, QED 0.6
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: XDSIVSTWQPHZJW-KKFDQILXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 507.64, ALogP 1.85, HBA 5, HBD 3, PSA 131.4, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCN(S(=O)(=O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: ZFDSPLZBDBDHGL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 415.47, ALogP 0.63, HBA 7, HBD 1, PSA 112.57, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(NC4CCN(C)C4)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: YWQXZIRTRRGKEN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 501.51, ALogP 4.93, HBA 6, HBD 3, PSA 99.5, QED 0.44
Compound (SMILES): CC(C(=O)O)N1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: UDPZEXATRVHWMR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 31.31 nM (pChEMBL 7.5)
Descriptors: MW 440.9, ALogP 4.95, HBA 4, HBD 1, PSA 62.66, QED 0.59
Compound (SMILES): OCCN1CCc2nc(OCc3cccc(-c4ccccc4F)c3F)ccc2C1
InChIKey: WKEWIUMQLOKSGC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 396.44, ALogP 3.96, HBA 4, HBD 1, PSA 45.59, QED 0.69
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: MVBVPHFFZQUTBB-RIKPAVIRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1119.34
Compound (SMILES): Cc1nn(CC2CC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: AGXHDPYHRCHDBA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.42, ALogP 3.91, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cc1
InChIKey: FYRIMJRFPJZNEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 413.37, ALogP 5.33, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): CCOc1cc(Oc2cc(C)cc(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC2
InChIKey: ZUVWNRZYOPLYFU-JQNLNUEYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 910.08, ALogP 7.26, HBA 9, HBD 6, PSA 193.42, QED 0.09
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2\C1=N/OCCCNC(=O)CCn1cc(COc2ccc(N(C(=O)CCl)C(C(=O)NCCc3ccccc3)c3cccs3)cc2Cl)nn1
InChIKey: ZFOXIJRTZOAGDX-KIVOXPNPSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 (unknown origin) incubated for 1 hr followed by NADPH and cumene hydroperoxide addition
Measurement: IC50 = 542.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 962.92, ALogP 7.36, HBA 13, HBD 4, PSA 190.4, QED 0.03
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2ncc3nc(N4CCOCC4)ccc3c2O)cn1
InChIKey: DVGQRJPCDKWBOA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.4, ALogP 1.2, HBA 8, HBD 3, PSA 137.77, QED 0.57
Compound (SMILES): O=C(NC1CCNCC1)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIKey: XVTZPZOUYBJNEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 494.6, ALogP 3.91, HBA 8, HBD 3, PSA 107.96, QED 0.37
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: FSOQWYIEWGAPEL-JWQCQUIFSA-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 = 2682 nM (pChEMBL 5.570000171661377)
Descriptors: MW 487.51, ALogP 4.51, HBA 5, HBD 0, PSA 71.33, QED 0.4
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OCC(=O)NC1CC1
InChIKey: GNBBEDZFGCKDBW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3547 nM (pChEMBL 5.449999809265137)
Descriptors: MW 476.57, ALogP 4.35, HBA 6, HBD 2, PSA 89.79, QED 0.5
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1O[C@H]1CCN(C(C)=O)C1
InChIKey: VQQQDOFXWFHFFS-ZBFHGGJFSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 473.5, ALogP 5.49, HBA 5, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): COc1cc(OCCC(F)F)c(OC)cc1CCN.Cl
InChIKey: ZCBFONOVFGSZJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 275.3, ALogP 2.24, HBA 4, HBD 1, PSA 53.71, QED 0.79
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc5c(c4)CCO5)CC3)cc2s1
InChIKey: XOACDIQQXYNKQG-QHHAFSJGSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 434.52, ALogP 2.81, HBA 6, HBD 1, PSA 88.76, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIKey: GZVADPMTZLUXJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 499.62, ALogP 5.95, HBA 7, HBD 2, PSA 112.25, QED 0.18
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCC(F)(F)CC2)c1
InChIKey: HZKZEACHUUZJGQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 464.42, ALogP 3.24, HBA 5, HBD 2, PSA 105.39, QED 0.68
Compound (SMILES): Cc1ccccc1CCCNCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: AYAMEWZGQYOAIM-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 = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 356.42, ALogP 2.29, HBA 5, HBD 4, PSA 90.82, QED 0.45
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(N)cc1
InChIKey: LSYWUGGBWBGMOF-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 290.41, ALogP 4.62, HBA 2, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(C)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: WVZITNHVVJPXCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 119.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 549.56, ALogP 6.53, HBA 8, HBD 2, PSA 111.25, QED 0.23
Compound (SMILES): Cn1cnnc1C1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)CCC1
InChIKey: BFYHDEOJHPSHNZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 374.37, ALogP 3.66, HBA 4, HBD 1, PSA 63.57, QED 0.76
Compound (SMILES): CN(C)C/C=C\C(=O)Nc1ccc(C(=O)N[C@H]2CC[C@H](Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)cc1
InChIKey: DCNDHFXVQIDEQS-OFHQLXJFSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 656.21, ALogP 6.76, HBA 7, HBD 4, PSA 111.28, QED 0.12
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\C2CCCN2)no1
InChIKey: FUWAWGAIEKFSDN-DHDCSXOGSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 3.7, HBA 5, HBD 4, PSA 108.29, QED 0.59
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C(F)F)cc3)cc12
InChIKey: AWXLKMRMNMCTGN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 372.42, ALogP 4.43, HBA 4, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): COc1cc(OCCC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: LTYNKGPIBZPOGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 293.28, ALogP 2.54, HBA 4, HBD 1, PSA 53.71, QED 0.84
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CC1CCCCC1
InChIKey: BNQKRVLUTIEOIM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.26, ALogP 4.78, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3nc(C(F)(F)F)sc3c2)CC1
InChIKey: FLOCLMDYUXDDDJ-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 524.36, ALogP 5.08, HBA 4, HBD 0, PSA 53.51, QED 0.45
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1
InChIKey: CZXISHABQWWHLH-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.35, ALogP 2.71, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)c(Br)c1)c1ccc2c(c1)OCCO2
InChIKey: NWUJRKAQTRBVQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 368.61, ALogP 4.13, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CC(C)Oc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: PRLQCWHNCMLGET-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.59, ALogP 5.68, HBA 5, HBD 2, PSA 80.32, QED 0.46
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccsc4)[C@H](O)[C@@H]3O)ccc2cc1F
InChIKey: PAARODUFGMAZTQ-RLTFZFDCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 493.56, ALogP 3.19, HBA 9, HBD 4, PSA 134.25, QED 0.29