lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc4c(c3)CN(C)CC4)ncc2Cl)n[nH]1
InChIKey: JJQXRCCZOLTHBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.95, ALogP 4.7, HBA 7, HBD 3, PSA 94.65, QED 0.41
Compound (SMILES): CCCCc1ccc(OC(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)N32)cc1
InChIKey: RBCJWHRIRXQFTH-RIEVBORMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 514.54, ALogP 4.88, HBA 6, HBD 0, PSA 113.3, QED 0.26
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5CCC(N6CCN(C)CC6)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: JCHUZEULHHBDND-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 543.72, ALogP 3.97, HBA 7, HBD 2, PSA 85.54, QED 0.33
Compound (SMILES): C=CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC
InChIKey: CGEKRZYOLHWYJC-STQMWFEESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells using kinase substrate 22 incubated for 30 mins in presence of ATP
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 532.36, ALogP 4.8, HBA 7, HBD 1, PSA 96.89, QED 0.37
Compound (SMILES): Cc1n[nH]c2cc(CCc3c[nH]c(=O)c(=O)[nH]3)ccc12
InChIKey: YOLWTQQFAGTARY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 270.29, ALogP 1.03, HBA 3, HBD 3, PSA 94.4, QED 0.62
Compound (SMILES): CCN1C(=O)COc2c(CN(C)CCN(C)C)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: QPLPUYOXFJFKJQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 526.59, ALogP 3.91, HBA 8, HBD 1, PSA 83.06, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZRBTYTIOTKXEIR-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 336.8, ALogP 2.8, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3cc[nH]c23)CC1
InChIKey: ZVTGECUAYINVQK-SAABIXHNSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.46, ALogP 3.06, HBA 5, HBD 2, PSA 81.17, QED 0.62
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CN(CCO)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: IMPFFOZMRCAQQK-FTKHILLXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 2 hrs by fluorescence polarization based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1205.59
Compound (SMILES): N#Cc1ccc2c(c1)OC[C@@H](c1c[nH]c(=O)c(=O)[nH]1)S2
InChIKey: GRRZGHVZXKQFHU-NSHDSACASA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.3, ALogP 1.16, HBA 5, HBD 2, PSA 98.74, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=S)CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: KKPIRSISUYTWMY-PKWQURSZSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 10 mins by HPLC based analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 718.84, ALogP -4.48, HBA 11, HBD 13, PSA 340.28, QED 0.02
Compound (SMILES): O=c1ccccc2[nH]c3c(Cl)cccc3c12
InChIKey: BBOUTVQTMMUARP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 229.67, ALogP 3.33, HBA 1, HBD 1, PSA 32.86, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(-c2nccc(C(=O)O)n2)cc1C#N
InChIKey: OSGIGZDSYXISOW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 283.29, ALogP 2.5, HBA 5, HBD 1, PSA 96.1, QED 0.93
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)c3ccccc23)[C@H]1NC(C)=O
InChIKey: BAYWEPGKUIGPTM-FRXPANAUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.64, ALogP 5.46, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): c1cncc(-c2nccc3c2[nH]c2ccccc23)c1
InChIKey: SQKVBMCGMZWQHQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(F)cc1
InChIKey: NIVLYQRMHIMNPP-ZYARABBUSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate measured for 10 mins every 30 seconds by fluorescence microplate reader assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 487.58, ALogP 4.82, HBA 3, HBD 3, PSA 87.3, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3c(F)c(F)c(F)c(F)c3F)cn2)cc1
InChIKey: MEQXHKNKEORMGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 509.43, ALogP 4.15, HBA 6, HBD 0, PSA 81.62, QED 0.13
Compound (SMILES): COc1ccc2sn(CC(=O)Nc3ccccc3)c(=O)c2c1
InChIKey: JLXXYGZELYPSTJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 153.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 314.37, ALogP 2.71, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): CC[N+](CC)(CCOc1ccc(/C=C/c2ccccc2)cc1)Cc1ccccc1.[Br-]
InChIKey: FAYONKYSJFJACM-GEEYTBSJSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 386.56, ALogP 6.29, HBA 1, HBD 0, PSA 9.23, QED 0.29
Compound (SMILES): O=C(CCCc1cn(S(=O)(=O)c2cccc(F)c2)c2ccccc12)NCCCn1ccnc1
InChIKey: OLVFXCHPBARRKF-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 468.55, ALogP 3.74, HBA 6, HBD 1, PSA 85.99, QED 0.36
Compound (SMILES): COc1cc2oc(CO)cc(=O)c2c(OC)c1CC=C(C)C
InChIKey: UABLDTOUVQSAPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 304.34, ALogP 2.81, HBA 5, HBD 1, PSA 68.9, QED 0.86
Compound (SMILES): [2H]c1cc(NC(=O)OCC)c(N)c(F)c1NCc1ccc(C(F)(F)F)cc1
InChIKey: MVSMZQRRMPUGHI-WHRKIXHSSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at Kv7.2 (unknown origin) assessed as shifting of voltage dependent activation to more negative potentials by SyncroPatch assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 371.33, ALogP 4.61, HBA 4, HBD 3, PSA 76.38, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(C(=O)NCc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1
InChIKey: WHCBRQXRBAJEOL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 428.41, ALogP 3.92, HBA 5, HBD 2, PSA 90.94, QED 0.64
Compound (SMILES): NC(=O)[C@@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
InChIKey: RSFVAAYKNUXYBQ-GKOGFXNCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.37, ALogP 2.73, HBA 4, HBD 1, PSA 72.63, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)N(CCCNC(=O)CCCCCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: SZLKFXTUGDRHKI-AXAMJWTMSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) measured after 90 mins by measuring fluorescence intensity
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1074.86
Compound (SMILES): CCc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C)n1
InChIKey: MSTNVPCHDVLSIT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 361.53, ALogP 5.69, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): C=CCO[C@@H]1C[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N(c2ncnc(N)c2C#N)C1
InChIKey: RDYRBTBVWSPIAB-UTKZUKDTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 499.96, ALogP 3.81, HBA 9, HBD 1, PSA 122.95, QED 0.4
Compound (SMILES): CCN(C(=O)COc1cc(C(C)C)cc(C)n1)c1cccc(C)c1
InChIKey: IJFYYUSLKAOHDY-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.44, ALogP 4.25, HBA 3, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CCC(=O)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QOHQCOIBQCEEGL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 350.51, ALogP 4.13, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): Nc1nnc(-c2ccc3ncn(Cc4ccc5c(c4)OCO5)c3c2)s1
InChIKey: LJHIWXYBHYCZQJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 351.39, ALogP 2.91, HBA 8, HBD 1, PSA 88.08, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(=O)c2ccccc2)cc1
InChIKey: KRTHIYOVHKHROV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.45, ALogP 2.41, HBA 5, HBD 3, PSA 135.43, QED 0.41
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3cccc(CN4CCCCC4)c3O)ccc21
InChIKey: SAZMBGHYNNSWBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE by Ellman's method
Measurement: IC50 = 14520 nM (pChEMBL 4.840000152587891)
Descriptors: MW 409.53, ALogP 5.36, HBA 5, HBD 1, PSA 59, QED 0.6
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCOCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)c3c(cnn3C(C)C)c2)c(=O)[nH]1
InChIKey: MZCKTSGGYXUQDN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 870.97, ALogP 3.48, HBA 13, HBD 4, PSA 221.03, QED 0.09
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: RYGJIKURQDMMQZ-IHOKFDBFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 501.59, ALogP 6.61, HBA 4, HBD 1, PSA 75.44, QED 0.26
Compound (SMILES): O=C1CC(c2ccccc2)=NN1c1ccccn1
InChIKey: WOMZEWNZGULGJE-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 237.26, ALogP 2.22, HBA 3, HBD 0, PSA 45.56, QED 0.8
Compound (SMILES): Oc1ccc(C2CCC3(CC2)CC(O)C3)cc1
InChIKey: UOGJPRBLNZEFEU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent labeled 17beta-estradiol from human ERbeta ligand binding domain by TR-FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 232.32, ALogP 3.19, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Cc1cc(OCCCn2nc3ccc(Cl)cc3c2C(=O)O)cc(C)c1Cl
InChIKey: ASHXMGCEHQDDGN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.27, ALogP 5.13, HBA 4, HBD 1, PSA 64.35, QED 0.59
Compound (SMILES): O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)c1ccccc1
InChIKey: IYYZMCWTOMILGT-IMUPHZQISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 2044 nM (pChEMBL 5.690000057220459)
Descriptors: MW 433.51, ALogP 2.16, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): Cc1c(F)cccc1C1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIKey: NILIZWLZZUWQHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.5, ALogP 2.47, HBA 7, HBD 2, PSA 121.52, QED 0.62
Compound (SMILES): N#Cc1ccc(Oc2ccc3[nH]nc(-c4ccncc4)c3c2)c([N+](=O)[O-])c1
InChIKey: WHEUVDKDHIRXRP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 357.33, ALogP 4.2, HBA 6, HBD 1, PSA 117.73, QED 0.43
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1CCN(CCc2ccc(Br)cc2)CC1
InChIKey: AJALCZAMMRJQJB-ROUUACIJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 367.33, ALogP 2.91, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: CCGUJYVWXLUTIA-ADHMFCJJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 609.63, ALogP 2.68, HBA 9, HBD 4, PSA 172.02, QED 0.33
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(F)c2)n1
InChIKey: HZQSHAHQTLLZFD-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.35, ALogP 2.22, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CCOc1cc(/C=N\NC(=O)C2COc3ccc(C(C)(C)C)cc3O2)cc(Br)c1O
InChIKey: CCKZOBDZEKPXED-MYKKPKGFSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by luciferase assay
Measurement: IC50 = 10610 nM (pChEMBL 4.96999979019165)
Descriptors: MW 477.36, ALogP 4.14, HBA 6, HBD 2, PSA 89.38, QED 0.5
Compound (SMILES): Nc1nccc(CNC(=O)c2ccc3c(c2)/C(=C/Cc2cccc(C(=O)O)c2)C(=O)N3)n1
InChIKey: ICHIIYAOZGAXOQ-FMQZQXMHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.44, ALogP 2.27, HBA 6, HBD 4, PSA 147.3, QED 0.44
Compound (SMILES): Cl.N#Cc1cc(C(CO)NC2CCCCC2)cc(Br)c1N
InChIKey: LCHSUGFHWHGDHI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 9241 nM (pChEMBL 5.03000020980835)
Descriptors: MW 338.25, ALogP 2.86, HBA 4, HBD 3, PSA 82.07, QED 0.74
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-n3cc(-c4ccc(F)cc4)nn3)cc2)C1
InChIKey: LXMZHHHEQRGESL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.37, ALogP 2.59, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YTZHLYDIIFHCEM-CWACUWPGSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1430.77
Compound (SMILES): CCCS(=O)(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: FNJCHSLVJQBHCF-JOBLOWERSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 621.93, ALogP 7.05, HBA 5, HBD 2, PSA 109.77, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1
InChIKey: HSOSEKWKIWPKBK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 392.44, ALogP 3.39, HBA 6, HBD 3, PSA 118.2, QED 0.49
Compound (SMILES): O=c1c2ccccc2nc2n1CC[C@@H]2[C@@H]1CCCN1
InChIKey: TZXNDDPYDWYKHX-PWSUYJOCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 20 mins by TLC analysis
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 255.32, ALogP 1.64, HBA 4, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): CCCCSc1ncc2cc3cnccc3c(N)c2n1
InChIKey: XWYKVILJTNLKBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 284.39, ALogP 3.65, HBA 5, HBD 1, PSA 64.69, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)Cn2cnc3cccnc32)CC1)c1cccc(Cl)c1
InChIKey: POXNPPFEWKTPBX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 474.95, ALogP 3.69, HBA 6, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): COc1ccc(-c2cn3c(n2)CCC3)cc1CNC(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: VZEIIDRXHZLNCH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.34, ALogP 4.67, HBA 4, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): O=C(CNC1CC1c1cc(F)cc(F)c1OCc1cccnc1F)N1CCC2(CCNC2)CC1
InChIKey: AOUYVKAMPAJOPE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.53, ALogP 3.13, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CN1CCN(C(=O)COc2ccc3cc(Oc4ccccn4)ccc3n2)CC1
InChIKey: CARGOCFGMJOVLC-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 378.43, ALogP 2.57, HBA 6, HBD 0, PSA 67.79, QED 0.68
Compound (SMILES): NC(=O)c1ccc(OCc2cccc(Br)c2)cc1F
InChIKey: WBKKGOVCGYZDCH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 324.15, ALogP 3.27, HBA 2, HBD 1, PSA 52.32, QED 0.94
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(C(=O)O)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: HMJBQVSPSMKSMY-LNJQULHASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to SIRT5 (unknown origin) assessed as desuccinylation activity by measuring dissociation constant
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1143.31
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NC(=O)CNCCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C(=O)N1
InChIKey: XWKNVYAPUMCWRU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 (unknown origin)
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 862.96, ALogP 4.08, HBA 10, HBD 4, PSA 211.05, QED 0.08
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: QAANVDJLUGLPQA-OEFLFKSQSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 913.04, ALogP 5.92, HBA 10, HBD 5, PSA 180.07, QED 0.11
Compound (SMILES): Cc1cc(N)nc(CCCCN(C)C)c1
InChIKey: DBXKFDZMVGIZFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 207.32, ALogP 1.86, HBA 3, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4)nc4ccc(OC)cc34)ccc21
InChIKey: SKJRIYSKKHPVPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 500.58, ALogP 4.78, HBA 6, HBD 2, PSA 116.31, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CFVGCGXJRNVTFP-LYXINOJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOP (unknown origin)
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 624.74, ALogP 1.98, HBA 6, HBD 7, PSA 178.44, QED 0.16
Compound (SMILES): N#Cc1ccc(/C=C/CNC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: QWFMWHMZZWKEJB-FEIMRTCESA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 407.43, ALogP 0.2, HBA 10, HBD 4, PSA 155.13, QED 0.42
Compound (SMILES): CCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1=O
InChIKey: DCTSFISGPVDOHQ-BKANQJANSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1109.32
Compound (SMILES): C=C1C(=O)O[C@H]2CC3=C[C@H](C/C(C)=C/[C@@H](O)[C@H]12)OC3=O
InChIKey: RQKBQYCLJOXSOL-IDUHEPEUSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Binding affinity to TrxR1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 42740 nM (pChEMBL 4.369999885559082)
Descriptors: MW 276.29, ALogP 1.04, HBA 5, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2cc(F)cc(F)c2)N1
InChIKey: RNQOKUJGQHFQQC-HOCLYGCPSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.74, ALogP 3.21, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: KGFBHRLMXSUREZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 590.38, ALogP 5.68, HBA 6, HBD 0, PSA 75.36, QED 0.28
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(-c3nccc(O)n3)ccc21
InChIKey: GBVVUZHFIFWMGO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 292.34, ALogP 3.33, HBA 5, HBD 1, PSA 74.73, QED 0.8
Compound (SMILES): CC(=O)OCC1Cc2c(-c3cc(C)ccn3)cccc2-c2c(O)ccc(C)c21
InChIKey: QOZJQFWNIXDYHX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 68160 nM (pChEMBL 4.170000076293945)
Descriptors: MW 373.45, ALogP 4.94, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(cc(C4CCCCC4)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIKey: GCCYKMQBBRQCSJ-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.59, ALogP 6.83, HBA 4, HBD 1, PSA 62.66, QED 0.38
Compound (SMILES): CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: VMGWOAVOASXXIH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding affinity to recombinant LIMK1 (330 to 637 residues) (unknown origin) expressed in baculovirus infected insect cells assessed as dissociation constant at 10 uM by isothermal titration calorimetry
Measurement: Kd = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 442.97, ALogP 5.19, HBA 3, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(C)C)cc3)=[O+][B-]3(OC(=O)C(=O)O3)O2)cc1
InChIKey: OPCVALACAXIWLV-KAVGSWPWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta (1 to 42) monomer measured by fluorescence assay
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 460.3
Compound (SMILES): CCN(c1cc(-c2ccc(C(=O)NCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: GQHJMTUSFNCHJO-SJARJILFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using H3-derivede peptide (21 to 44) as substrate incubated for 60 min in presence of SAM by MTase-Glo assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 986.64, ALogP 7.97, HBA 12, HBD 4, PSA 184.93, QED 0.07
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccccc2CC)n1
InChIKey: LZZNZDUPEBXJFH-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 351.41, ALogP 2.64, HBA 5, HBD 2, PSA 92.67, QED 0.74
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(OC(F)(F)F)cc4)C[C@H]2CCC(=O)N13
InChIKey: NELFXUPMACHOGC-YVWKXTFCSA-N
Target: Type II NADH:quinone oxidoreductase Ndh (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95160
Assay: Inhibition of Mycobacterium tuberculosis recombinant type II NADH dehydrogenase ndh expressed in Escherichia coli assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.45, ALogP 3.78, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): COc1ccc2oc(C(c3ccc(Cl)cc3)n3cncn3)cc2c1
InChIKey: OAIPYXHIWCOBQR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 339.78, ALogP 4.32, HBA 5, HBD 0, PSA 53.08, QED 0.56
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(C)(C)c2ccccc2)cc1
InChIKey: VWADOHUAAOANSI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 303.43, ALogP 3.77, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(F)cc3)sc3c2CCOC3)cc1
InChIKey: WXDKVCQSVUOFSK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 425.48, ALogP 4.18, HBA 4, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CCC6(CCC(=O)O6)CC5)CC4)cc3)n2)cc1
InChIKey: IGGBMGINFFHJOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 565.68, ALogP 4.28, HBA 9, HBD 2, PSA 123.48, QED 0.32
Compound (SMILES): O=C(CNc1cc(Cl)cc(Cl)c1)N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1
InChIKey: QTEHTPBLCIHVIB-CYBMUJFWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.3, ALogP 2.86, HBA 6, HBD 3, PSA 98.83, QED 0.59
Compound (SMILES): Cc1cc(C)cc(C2NC(=O)c3c(Cl)cccc3N2)c1
InChIKey: CIMCDERYWHODGC-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 286.76, ALogP 3.81, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCC1CCCc2c1[nH]c(=O)c(C#N)c2-c1ccc(C)cc1
InChIKey: UKMCZMGTPIYWKD-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 292.38, ALogP 4.05, HBA 2, HBD 1, PSA 56.65, QED 0.91
Compound (SMILES): N#Cc1ccc(Oc2ccc3nc(OCC(=O)NCC(N)=O)ccc3c2)cc1
InChIKey: YDTPNGOFASSNQA-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.37, ALogP 1.88, HBA 6, HBD 2, PSA 127.33, QED 0.65
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCc3cn(CCCNC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc4cccc(Cl)c4)nn3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: GUAIXCVBDDVIPJ-KNDINEGYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1729.44
Compound (SMILES): Cn1cc(-c2cccc(C(C)(C)O)c2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
InChIKey: WCSKJSMYQBVCPR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 45.41 nM (pChEMBL 7.340000152587891)
Descriptors: MW 785.86, ALogP 3.71, HBA 10, HBD 6, PSA 211.8, QED 0.08
Compound (SMILES): CC1(C)COc2c(ccc3cccnc23)C1O
InChIKey: DWBDEVWSMYAGST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.28, ALogP 2.69, HBA 3, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)[C@@H](CSc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: BHIKVQPZJHTKQS-HSZRJFAPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 513.64, ALogP 3.08, HBA 6, HBD 3, PSA 127.59, QED 0.34
Compound (SMILES): Cc1sc(C(CO)NC(=O)c2[nH]c(-c3ccc4c(c3)OCO4)cc2CN)nc1S
InChIKey: YADMFLNYSFTBEU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase incubated for 2 hrs by colorimetric assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 432.53, ALogP 2.39, HBA 8, HBD 5, PSA 122.49, QED 0.38
Compound (SMILES): S=P(Nc1ccc(CCc2ccc(NP(=S)(c3ccccc3)c3ccccc3)cc2)cc1)(c1ccccc1)c1ccccc1
InChIKey: DUNOPKPOTYUVTL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction on ammonia production using urea as substrate incubated for 30 mins by indophenol reagent based UV-vis spectrophotometer
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 644.79, ALogP 8.39, HBA 2, HBD 2, PSA 24.06, QED 0.14
Compound (SMILES): Cc1ccc2c(Nc3cc(C)[nH]n3)nc(NCc3ccc(F)cc3F)nc2c1
InChIKey: ADHIYNKWKQQREL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 380.4, ALogP 4.6, HBA 5, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): Cc1ncc(C)n2nc(/C=C/c3nc(N4CCCC4)cc(N4CCOCC4)n3)nc12
InChIKey: MVNAMIDGSTWFMV-AATRIKPKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to recombinant human PDE10A assessed as inhibition constant using fluorescein-labeled cAMP as substrate incubated for 5 mins followed by substrate addition measured after 60 mins by IMAP TR-FRET assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 406.49, ALogP 2.14, HBA 9, HBD 0, PSA 84.57, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIKey: PBSXMFHOQFQSKG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.4, ALogP 4.68, HBA 4, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)C(C)c3cc(Cl)nc(O[11CH3])c3)cc(C(C)C)c12
InChIKey: KAMYCWXBZHSENN-KWCOIAHCSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of S1PR2 (unknown origin)
Measurement: IC50 = 9.52 nM (pChEMBL 8.020000457763672)
Descriptors: MW 416.91, ALogP 3.7, HBA 7, HBD 2, PSA 93.96, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: CVEIEBFUSJRUSP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 436.93, ALogP 5.7, HBA 7, HBD 3, PSA 91.83, QED 0.36
Compound (SMILES): CN1CCc2cc3c(cc2[C@H]1[C@@H]1OCC2=C1C=CC1OCOC21)OCO3
InChIKey: IKVQQXGYHLZXPD-FOCMDNRUSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-muscimol from human GABAA alpha1beta3gamma2 stably expressed in Ltk cells assessed as inhibition constant by liquid scintillation counting method
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 355.39, ALogP 1.95, HBA 6, HBD 0, PSA 49.39, QED 0.77
Compound (SMILES): Cc1[nH]c(-c2csc(N3CCNCC3)n2)c2c1C(=O)CCC2
InChIKey: HRDOIKMHSZXEOA-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 316.43, ALogP 2.38, HBA 5, HBD 2, PSA 61.02, QED 0.89