lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1F)N2
InChIKey: CGOMAGNHDVQWRL-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.38, ALogP 3.04, HBA 6, HBD 3, PSA 91.65, QED 0.51
Compound (SMILES): N[C@H](CO)Cc1nc(-c2ccc(Oc3ccc(-c4cc[nH]n4)cn3)cc2)no1
InChIKey: LKEMGSYWWPQWMM-AWEZNQCLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as ionophore-stimulated LTB4 release preincubated for 15 mins by competitive immunoassay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 378.39, ALogP 2.18, HBA 8, HBD 3, PSA 135.97, QED 0.45
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: CDVMSFKGTWBIBF-UDGWQDMISA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1781.2
Compound (SMILES): COC(=O)NS(=O)(=O)Nc1ccc(NC(C)C)nc1Nc1ccc2[nH]nnc2c1
InChIKey: HKCAOTWCFQQZPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 420.46, ALogP 1.93, HBA 9, HBD 5, PSA 163.02, QED 0.38
Compound (SMILES): Cc1ccc(CCCN2CC3(CC(=O)N(c4ccccc4)C3)C2)cc1
InChIKey: XRKKADYYRPDJSD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant in presence of phenytoin by liquid scintillation counting analysis
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 334.46, ALogP 3.67, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COC[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NCc1cccc(B(O)O)c1
InChIKey: USMFUGGDIIZFJK-SFHVURJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 423.23
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1cccc3ccccc13)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: SVWVGWHDUPYUFQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated H4 peptide as substrate preincubated for 15 mins followed by SA-Tb and GST-XL665 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 414.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 497.58, ALogP 4.46, HBA 5, HBD 1, PSA 91.72, QED 0.4
Compound (SMILES): Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
InChIKey: SPSKTOLBULFCQW-KRWDZBQOSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 487.49, ALogP 1.91, HBA 7, HBD 5, PSA 180.4, QED 0.24
Compound (SMILES): O=c1cc(F)ccn1-c1cccc(CN[C@H]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: AQMDNGFFSSWQGE-LEWJYISDSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 272.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 431.52, ALogP 4.37, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/N=N\c2ccc(CNC(=O)[C@@H]3CSSC[C@H](N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N3)cc2)cc1)C(=O)NCC(N)=O
InChIKey: QSXPTSWKVFPNTA-CQSIMBTHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human V1b receptor transfected in HEK293 cells by FRET assay
Measurement: EC50 = 2373 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1224.4
Compound (SMILES): CC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1
InChIKey: AIOFXERAXQYANK-UWVGGRQHSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 2295 nM (pChEMBL 5.639999866485596)
Descriptors: MW 293.8, ALogP 2.8, HBA 5, HBD 2, PSA 68.24, QED 0.91
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1
InChIKey: QSQLSTWOUFBPKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 344.53 nM (pChEMBL 6.460000038146973)
Descriptors: MW 483.57, ALogP 4.59, HBA 6, HBD 1, PSA 79.82, QED 0.43
Compound (SMILES): Cc1ccc(C2CCC2)cc1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1
InChIKey: IPDIPLIIHCWAGM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.45, ALogP 2.53, HBA 6, HBD 2, PSA 104.54, QED 0.8
Compound (SMILES): OC1(c2ccccc2)CCOc2cc(Cl)ccc21
InChIKey: HJEIZCGGNLXQFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK in presence of AMP-PNP by SPR analysis
Measurement: Kd = 369000 nM (pChEMBL 3.430000066757202)
Descriptors: MW 260.72, ALogP 3.36, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): COc1cccc2c1cc1c3c(cc4c(c32)OCO4)CCN1C
InChIKey: WQXYOCWRQTXKCI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 307.35, ALogP 3.72, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCc4ccccc43)cc2)[C@H]1NC(C)=O
InChIKey: HQJUDBVLMAVLBV-WIIGKZCBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 505.66, ALogP 4.72, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC[Se][Se]CCN1C(=O)c2ccccc2C1=O
InChIKey: IMZXETXDVAKDSY-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 506.28
Compound (SMILES): CN(C)C1CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)C1.Cl
InChIKey: NEHFUXPKCCFZIL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 404.95, ALogP 5.03, HBA 4, HBD 0, PSA 24.3, QED 0.48
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-SQJMNOBHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCC(=O)NO)nc(-c2ccccn2)n1
InChIKey: XSTQXSPLZKLLRW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 2.09, HBA 7, HBD 3, PSA 103.27, QED 0.44
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)/C=C/CN1CCCCC1
InChIKey: YGLZMKQGBSVVAE-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A-431 cells incubated for 2.5 hrs by HTRF analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.93, ALogP 5.12, HBA 7, HBD 1, PSA 76.58, QED 0.29
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2cc(F)ccc2F)c1C1CC1
InChIKey: FAPXJUPETHRJJI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.45, ALogP 4.02, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): N#Cc1ccc(COc2ccc(F)c(N3CCC4(CC3)C[C@@H]4c3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)n2)c(F)c1
InChIKey: APTRXNBZDXUVIA-XZOQPEGZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG dofetilide binding assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 585.61, ALogP 5.42, HBA 8, HBD 1, PSA 113.5, QED 0.29
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1
InChIKey: PMWOCSOVHUPHIX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 309.45, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)c1
InChIKey: HNXQPQLHQMZIIO-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1cccc(Br)c1
InChIKey: JSHUPKBNWQSVSK-WNCULLNHSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 771.62, ALogP 5.54, HBA 6, HBD 3, PSA 147.56, QED 0.23
Compound (SMILES): Fc1cc(F)cc(CNc2cnc3[nH]cc(-c4cc5ccccc5s4)c3c2)c1
InChIKey: HVEXZFLZXSUWCB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.45, ALogP 6.33, HBA 3, HBD 2, PSA 40.71, QED 0.38
Compound (SMILES): Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(Cl)cc1Cl
InChIKey: BHATUIDLPOPYQD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Stabilization of SMURF1 (unknown origin) assessed as decrease in auto-ubiquitination by measuring increase in protein level by cell-based assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 475.31, ALogP 5.15, HBA 6, HBD 1, PSA 82.06, QED 0.44
Compound (SMILES): CCOc1cccc2cc(CN(C)CCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: BJMNBNCGYUOWKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.53, ALogP 5.01, HBA 5, HBD 1, PSA 63.94, QED 0.47
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Cl)c[nH]c12
InChIKey: JILIBLGKHJOIJX-CLBAZBJRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 520.03, ALogP 3.89, HBA 5, HBD 4, PSA 97.82, QED 0.42
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Br)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AEIDLAMHIJLHJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 601.91, ALogP 4.1, HBA 4, HBD 2, PSA 129.58, QED 0.34
Compound (SMILES): CO[C@@H](CNC(=O)[C@H](NC(=O)[C@H](O)[C@H](C)O)[C@H](O)c1cncn1C)[C@H](O)[C@H](O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)C(C)(C)O)C(C)(C)O
InChIKey: WVMKFROBDLCDEJ-LINZXDLISA-N
Target: A-type voltage-gated potassium channel KCND3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK17
Assay: Inhibition of Kv4.3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1184.26
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn(CCO)c5)cc4n3)cc2)CC1
InChIKey: RTNZSDBOFPHHKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 428.54, ALogP 4.04, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3cccc(Br)c3)nc2c1F
InChIKey: MFKJAKHCJYMOBZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.41, ALogP 4.43, HBA 8, HBD 2, PSA 96.78, QED 0.3
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ncco1)c1nnc(C)n1-2
InChIKey: XCLRZZASCPTRLU-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 480.98, ALogP 4.49, HBA 8, HBD 1, PSA 98.2, QED 0.45
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: HKUUMUKNJAIXDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 398.9, ALogP 3.83, HBA 6, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CN4CCOCC4)cc3OC)c12
InChIKey: ZUXJUWRWBUQOPJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.54, ALogP 2.51, HBA 9, HBD 2, PSA 103.35, QED 0.5
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(Br)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: CYJVQDSKBHERNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475.34, ALogP 4.28, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): CCCC[C@]1(O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@H]2[C@H]1CC
InChIKey: UIYFLEDGPYFTAV-SVNHHERDSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.74, ALogP 5.65, HBA 4, HBD 4, PSA 97.99, QED 0.35
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Cc1ccc(Cl)nc1
InChIKey: QBTYAOFNADKROF-CMPLNLGQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.72, ALogP 3.76, HBA 2, HBD 1, PSA 33.12, QED 0.84
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Cc1ncc(Cl)s1
InChIKey: PVFZUNSYFRTUGN-OIBJUYFYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 299.75, ALogP 3.82, HBA 3, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): CC1(N)CCN(c2ncc(C(=O)Nc3cccnc3)c(N)n2)CC1
InChIKey: HFSPLSHISPIUQQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 in human NCI-H1975 cells assessed as reduction in ERK phosphorylation by Western blot analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 327.39, ALogP 1.02, HBA 7, HBD 3, PSA 123.05, QED 0.77
Compound (SMILES): C[C@H](CO)Nc1nc(Sc2ccccc2)nc2[nH]nnc12
InChIKey: XWUUHMBOTPKDPE-MRVPVSSYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.36, ALogP 1.69, HBA 7, HBD 3, PSA 99.61, QED 0.62
Compound (SMILES): CC(C)Nc1nc(NCC(N)c2ccc(Br)cc2)nc2c1cnn2C
InChIKey: VWROHFLORMHPCC-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 767.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.32, ALogP 3.06, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): COc1cccc([C@H]2[C@H](C(=O)Nc3ccc(C(=O)O)cc3OC)N[C@@H](CC(C)(C)C)[C@@]23CNc2cc(Cl)ccc23)c1
InChIKey: HXVNIXFBVHOTNH-PJGOFDOSSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1327 nM (pChEMBL 5.880000114440918)
Descriptors: MW 578.11, ALogP 5.92, HBA 6, HBD 4, PSA 108.92, QED 0.28
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4cn[nH]c4)n3n2)CC1
InChIKey: PSDBDUHDFVLLBW-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.65, ALogP 3.33, HBA 9, HBD 4, PSA 146.33, QED 0.29
Compound (SMILES): Cn1ncc2c(NCc3ccc(Br)cc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: PSAUTAGGKNKWDR-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 452.36, ALogP 3.85, HBA 7, HBD 3, PSA 93.68, QED 0.39
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccccc1Cl
InChIKey: DPKPKQOCNMAUHN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): Cn1cc(-c2ccnc(Nc3cccc(OCCCCn4cnc([N+](=O)[O-])c4)c3)n2)c2ccccc21
InChIKey: MILJJZIZPZIWLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 483.53, ALogP 5.34, HBA 9, HBD 1, PSA 112.93, QED 0.16
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2o1
InChIKey: CFQOTVNELKQHDO-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 537.23, ALogP 7.02, HBA 6, HBD 1, PSA 85.61, QED 0.3
Compound (SMILES): O=c1[nH]cnc2c(Sc3cccc(OCc4c(F)c(F)c(F)c(F)c4F)c3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: ZZINFWMDJYYVGU-SFKRKKMESA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 545.38, ALogP 4.83, HBA 5, HBD 4, PSA 128.3, QED 0.11
Compound (SMILES): CN1CCC(NC(=O)OCC#Cc2cc(F)c(OCc3nnc(S[C@H]4C=CCCC4)n3-c3cccnc3)cc2F)CC1
InChIKey: YBCFFJLDKVTSPF-DEOSSOPVSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 594.69, ALogP 4.89, HBA 9, HBD 1, PSA 94.4, QED 0.29
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)c3ccc(C(=O)N4CCOc5ccc(-c6ccc(N)nc6)cc5C4)c(C)c3F)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: KNCBLPFPBXCIEU-LYZNWPPVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1864.28
Compound (SMILES): CC[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: YSOVTDFGNDCQKR-JTQLQIEISA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.92
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)oc3ncnc(NC4CCCC4)c23)c1
InChIKey: ZXDDKCBHUZLWEJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.64, ALogP 5.18, HBA 8, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): CCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: FQRNHVWJUMYDQS-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 606.96, ALogP 4.99, HBA 8, HBD 2, PSA 134.13, QED 0.26
Compound (SMILES): Cc1ccc(F)c(OCC(=O)Nc2cc(C(=O)N3CCCC3)cn(C)c2=O)c1
InChIKey: MCKPXZZAGIWZED-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.41, ALogP 2.09, HBA 5, HBD 1, PSA 80.64, QED 0.85
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)Cc1ccccc1
InChIKey: ARKNTOQUIDLSKU-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.6, ALogP 2.84, HBA 8, HBD 3, PSA 146.16, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCON=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KJBAFWBHDMSCQY-ODKJCKIQSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Binding affinity to human NTSR2 transfected in HEK293 cells assessed as inhibition constant incubated for 60 mins in the presence of [Leu3H]NT(8-13) by radioligand competition binding assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 790.96, ALogP -0.91, HBA 11, HBD 10, PSA 319.91, QED 0.03
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-n3nc(-c4cnn(C)c4)c4cnc(NC(N)=O)cc43)n2)CCOC1
InChIKey: SXVDLZBWXAYZHZ-QFIPXVFZSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed as IL-23 induced p-STAT4 level by AlphaLISA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.49, ALogP 2.28, HBA 9, HBD 2, PSA 135, QED 0.48
Compound (SMILES): Oc1ccc(-c2ccc3c(c2)OCCO3)cc1O
InChIKey: UGVAUHOYNQUOKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL cells using arachidonic acid as substrate preincubated with compound for 15 mins followed by A23187 and substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 244.25, ALogP 2.54, HBA 4, HBD 2, PSA 58.92, QED 0.76
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3CCNCC3)c2)cc(C(F)(F)F)n1
InChIKey: HAUDFIFEGDNKJX-LBPRGKRZSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.42, ALogP 1.39, HBA 7, HBD 1, PSA 79.18, QED 0.82
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)Nc1nc2ccc(-c3nnn[nH]3)cc2s1
InChIKey: IXCBSWHILYAWAS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Mixed type inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 387.81, ALogP 3.48, HBA 7, HBD 4, PSA 128.71, QED 0.4
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2cc(O)ccc21
InChIKey: PEXWIZTZRMJZDN-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.3, ALogP 1.82, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(C#CC3CC3)cc(/C=C/C(=O)O)c2)cc1
InChIKey: QXRIACHAFKTTSX-ZHACJKMWSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 359.43, ALogP 3.78, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): COCC(C)(C)Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: AJNGBNMGXLKUDH-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 369.47, ALogP 2.31, HBA 8, HBD 3, PSA 102.91, QED 0.56
Compound (SMILES): CC(CCc1ccccc1)Nc1nc(NCCCNC(=S)NCCC(=O)O)nc(Nc2ccccc2Cl)n1
InChIKey: ZSNXHNPKIVOIMA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 26977.39 nM (pChEMBL 4.570000171661377)
Descriptors: MW 557.12, ALogP 4.44, HBA 8, HBD 6, PSA 136.12, QED 0.12
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCOc4ccccc43)cc2)[C@H]1NC(C)=O
InChIKey: ZQCWNEOIFXFCAY-HNPKZYAISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 507.63, ALogP 4.17, HBA 6, HBD 3, PSA 100.13, QED 0.44
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)n1
InChIKey: DQIOQHHMRDIBKU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 CD (unknown origin) by colorimetric assay
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 320.33, ALogP 0.27, HBA 6, HBD 2, PSA 117.68, QED 0.66
Compound (SMILES): O=C1CO[C@]2(CC[C@@](F)(C(=O)NCc3ccc(Cl)cc3Cl)c3cccnc32)CN1
InChIKey: UOXJWWUOUUSMJH-UXHICEINSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor transfected in HEK293 cells by calcium influx assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 438.29, ALogP 3.01, HBA 4, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(C#N)c2)C[C@@H]1F
InChIKey: WQKOPPHLBQIUAG-RBUKOAKNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 357.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 406.47, ALogP 2.82, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc3[nH]ccc3c(=O)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: DMZDVHIZQNJIKD-JOGWJQRPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 527.69, ALogP 4.25, HBA 7, HBD 3, PSA 125.14, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)o1
InChIKey: XLJWNBSBKCEPPG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [H3]DTG from rat liver homogenates sigma 2 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.35, ALogP 2.69, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1OCC1CCCCC1
InChIKey: HELGBAFBVFSPJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 367.53, ALogP 5.34, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NC(=O)c4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: PQWWHNZAZANFOZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 505.36, ALogP 4.12, HBA 5, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cn[nH]c5)cc4n3)cc2)CC1
InChIKey: KRSHVDTUQJJALN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 384.49, ALogP 4.57, HBA 5, HBD 2, PSA 69.73, QED 0.54
Compound (SMILES): Oc1ccc(C#CCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: QVURZGAXWRWTCW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 323.41, ALogP 3.84, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NCc1cccc(B(O)O)c1
InChIKey: HAUWDWPKCJZHJU-NRFANRHFSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20s immunoproteasome beta-2i subunit
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 506.37
Compound (SMILES): Cl.Cl.NC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: KQTVDEOSKNCLFA-VRVQOZLGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2525 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
Compound (SMILES): C[C@H](Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C)C(F)(F)F
InChIKey: NGWISBUPEZCJCM-GWCFXTLKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 379.39, ALogP 2.84, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccccc2OC(F)(F)F)CC1
InChIKey: SMQPNHQJKKSXPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 393.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 523.52, ALogP 4.67, HBA 5, HBD 2, PSA 90.56, QED 0.38
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: OEBXHCFQSFNNLB-KSVNGYGVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP -1.1, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2cccc(F)c2Cl)CC1
InChIKey: KOQCWERCYVNNMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 383.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 491.95, ALogP 4.57, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c(O)c1
InChIKey: IPUAAMOPTISHEC-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 263.25, ALogP -0.49, HBA 5, HBD 4, PSA 121.52, QED 0.42
Compound (SMILES): OC1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: LLLRTMHIPPFYSX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 484.4, ALogP 4.97, HBA 7, HBD 3, PSA 86.2, QED 0.44
Compound (SMILES): CCCN(CCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: HENPCYMBYQIFRE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.54, ALogP 5.73, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: BBDIXZOHZUWSDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 406.48, ALogP 4.62, HBA 5, HBD 2, PSA 76.49, QED 0.38
Compound (SMILES): Cc1csc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1
InChIKey: RNRLOPAHHKHRGG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Human O-GlcNAcase enzyme inhibition assay: 5 μl of the appropriate concentration of a solution of inhibitor in McIlvaine's Buffer (pH 6.5) in 2% DMSO (for a dose response curve calculation) is added into each well of a 384-well plate (Greiner, 781900). Then, 20 nM of His-Tagged hOGA and 10 μM of FL-GlcNAc (Fluorescein mono-beta-D-(2-deoxy-2-N-acetyl) glucopyranoside; Marker Gene Technologies Inc, M1485) were added to the 384-well plate for a final volume of 20 μl. After incubation for 60 min at room temperature, the reaction was terminated by the addition of 10 μL of stop buffer (200 mM glycine, pH 10.75). The level of fluorescence (λexc 485 nm; (λemm 520 nm) was read on a PHERAstar machine. The amount of fluorescence measured was plotted against the concentration of inhibitor to produce a sigmoidal dose response curve to calculate an IC50. All individual data was corrected by subtraction of the background (Thiamet 3 uM=100% inhibition) whilst 0.5% DMSO was considered as the control value (no inhibition).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 331.44, ALogP 3.06, HBA 6, HBD 0, PSA 37.83, QED 0.86
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: WLJITGAGZLIWOY-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 370.48, ALogP 3.49, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)N[C@H]3CCN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: QEVYAPKJBMOYGR-PGRDOPGGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 496.64, ALogP 2.92, HBA 7, HBD 3, PSA 120.08, QED 0.48
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCO4)C(C)C)ncnc2[nH]1
InChIKey: DVKLXYXMGYYPLI-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 443.53, ALogP 2.68, HBA 7, HBD 3, PSA 126.07, QED 0.53