lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)NO)cc3)cc12
InChIKey: ZGISYTAPMAPSIK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 292.8 nM (pChEMBL 6.53000020980835)
Descriptors: MW 612.66, ALogP 5.36, HBA 7, HBD 5, PSA 145.68, QED 0.12
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1ccc(Cl)cc1
InChIKey: YAAMZPLHMSTHPL-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 432.84, ALogP 4.27, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: DYZAYELCCUOCEY-BWGWSLMYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 5914.9
Compound (SMILES): CC(C)c1cc(Nc2ccc(F)cc2)n2nc(SCc3ccccc3)nc2n1
InChIKey: SUNKJHCSPLQSGF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 393.49, ALogP 5.42, HBA 6, HBD 1, PSA 55.11, QED 0.44
Compound (SMILES): COc1ccc(C(/C=C/c2cccc(OC)c2OC)=N/NC(=O)Cn2c(=O)oc3ccc(Cl)cc32)cc1
InChIKey: TVWQKQSYJSSFCC-IEEBSKRDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 521.96, ALogP 4.51, HBA 8, HBD 1, PSA 104.29, QED 0.26
Compound (SMILES): N#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)cc1F
InChIKey: ZOWCHVWMBDVTOS-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.3, ALogP 3.08, HBA 5, HBD 2, PSA 105.21, QED 0.67
Compound (SMILES): Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(C#N)CC2)n1
InChIKey: OJXFHKMYJJHWOR-HWKANZROSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated Qpatch clamp assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.4, ALogP 2.82, HBA 6, HBD 0, PSA 87.7, QED 0.73
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: UOEYWCFDZQOUQM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 in human PRC2 complex using S-adenosylmethionine and biotinylated histone peptides as substrate
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.64, ALogP 4.35, HBA 6, HBD 2, PSA 92.25, QED 0.38
Compound (SMILES): Cc1cc(NC2CCc3ccc(Br)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: WSMWEZWUWJDREU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.28, ALogP 4.28, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): COc1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIKey: VAEYATBHMWAOOG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): C[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2cccnc21)c1cccc(Cl)c1F
InChIKey: SOXWMGIJZSBBEW-SONRMIBWSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of CFD in human RBC model of anti-CD55/anti-CD59-induced paroxysmal nocturnal hemoglobinuria assessed as reduction in complement fragment C3 deposition by FACS analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.92, ALogP 2.19, HBA 6, HBD 2, PSA 123.21, QED 0.55
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FAZZAXGADJNMBL-CIFQRKFTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1243.56
Compound (SMILES): N[C@@H]1CN(c2nc3cc(F)ccc3n2Cc2ncc(F)cn2)CC[C@H]1F
InChIKey: CFMDYGCQWLVHQD-CHWSQXEVSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 channel transfected in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 362.36, ALogP 2.03, HBA 6, HBD 1, PSA 72.86, QED 0.77
Compound (SMILES): COCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: SUHUBWRSUIAZNT-JDOFTSHGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO-K1 cells assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 20 mins by Microscintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.24, ALogP 2.03, HBA 4, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCNC(=O)c3cccc(S(N)(=O)=O)c3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: BQYCUVSPDUOPHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 572.61, ALogP 1.54, HBA 10, HBD 4, PSA 196.57, QED 0.21
Compound (SMILES): C[C@](O)(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LDIGXZUZJMDBIM-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 383.29, ALogP 2.07, HBA 7, HBD 2, PSA 134.08, QED 0.6
Compound (SMILES): Nc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCCNS(=O)(=O)c3ccc(F)cc3)n2)c1
InChIKey: YYVRFZKHXUHZGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 6.21 nM (pChEMBL 8.210000038146973)
Descriptors: MW 537.65, ALogP 4.41, HBA 9, HBD 3, PSA 127.3, QED 0.18
Compound (SMILES): O=C(Nc1nc(=O)n(CCOCP(=O)(O)O)s1)OCC1c2ccccc2-c2ccccc21
InChIKey: AVXFIGOCIXDWQL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.44, ALogP 2.82, HBA 8, HBD 3, PSA 139.98, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2cccc(Cl)c2)n1
InChIKey: KRFQVSMMQHKKFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 422.92, ALogP 5.02, HBA 4, HBD 3, PSA 87.63, QED 0.43
Compound (SMILES): CC(C)C(C#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: JNLZYDUCHJXWCG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.43, ALogP 3.78, HBA 3, HBD 3, PSA 95.66, QED 0.38
Compound (SMILES): NS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)CC1
InChIKey: PFJVPPHRFDWODX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 420.54, ALogP 1.77, HBA 7, HBD 2, PSA 123.21, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IZRQNPLYSZMDJY-BGFRVLSBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 4348.87
Compound (SMILES): CC(C(=O)O)c1ccc(CSC(C(N)=O)C2CCCC2)cc1
InChIKey: DEUYVTRZRCHASS-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.44, ALogP 3.15, HBA 3, HBD 2, PSA 80.39, QED 0.81
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: IBDOGMBSQPMZKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 435.34, ALogP 4.56, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CN(C)C(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIKey: WTQZMARGZPHBHA-UYAOXDASSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 460.53, ALogP 3.46, HBA 5, HBD 1, PSA 78.68, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c1
InChIKey: ITPIUJSTAATYDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 673.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.47, ALogP 2.12, HBA 8, HBD 2, PSA 137.41, QED 0.55
Compound (SMILES): CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(C(=O)O)cc4)nc(N(C)C)c3)CC1)C2
InChIKey: NMUDXSTWPJFVCN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 515.61, ALogP 4.34, HBA 7, HBD 1, PSA 108.63, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)NO)cc3)cc12
InChIKey: OOGDOIHBGKKMQF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 532.6, ALogP 3.6, HBA 7, HBD 5, PSA 145.68, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: MHPFLUVTUFEMGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 612.8 nM (pChEMBL 6.210000038146973)
Descriptors: MW 470.52, ALogP 2.18, HBA 5, HBD 2, PSA 95.74, QED 0.65
Compound (SMILES): COc1ccc(/C=C2/N=C(c3ccc(Cl)cc3)N(C(=O)Cc3nc4c(c(C)nn4-c4ccccc4)c(=O)[nH]3)NC2=O)cc1
InChIKey: GGKMDRBWPANQRX-LFVJCYFKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin)
Measurement: IC50 = 226.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 594.03, ALogP 3.98, HBA 8, HBD 2, PSA 134.57, QED 0.29
Compound (SMILES): Cc1nccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc12
InChIKey: MMVCBZXGUJZXBU-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 395.34, ALogP 1.98, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC3(CCN(c4ccccc4C(F)(F)F)C3)C2)n1
InChIKey: IQTDYVLHVPFDHK-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 406.41, ALogP 3.61, HBA 5, HBD 1, PSA 69.56, QED 0.84
Compound (SMILES): c1cncc(-c2cc3c(-c4cc5cccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: NDWPEOZTOKJNQO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.34, ALogP 3.56, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): COC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O
InChIKey: JNNGBFPFIFQTLP-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 435.48, ALogP 1.48, HBA 8, HBD 1, PSA 92.95, QED 0.2
Compound (SMILES): O=S(=O)(/C=C/c1ccccn1)c1cccc(F)c1
InChIKey: QNSQOAJTHXYYAL-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 263.29, ALogP 2.67, HBA 3, HBD 0, PSA 47.03, QED 0.85
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: YVTPTPXZZPLFIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 387.49, ALogP 3.37, HBA 7, HBD 1, PSA 75.55, QED 0.53
Compound (SMILES): O=c1c2cccc(F)c2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIKey: GXFFIIRYUDXYSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 340.38, ALogP 3.09, HBA 5, HBD 1, PSA 55.09, QED 0.58
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc12
InChIKey: OQSJECKEYLFTOJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 687.77, ALogP 7.07, HBA 7, HBD 5, PSA 151.47, QED 0.1
Compound (SMILES): C=CC(=O)NCCOCCNC(=O)CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIKey: XGZORHKVFKUMAV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in Sf21 cells by mobility shift assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 770.4, ALogP 5.9, HBA 11, HBD 4, PSA 163.88, QED 0.08
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](Cc3ccc(O)cc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: KEGUIZOWBNACNM-KTUZKFFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 480.56, ALogP 2.19, HBA 7, HBD 4, PSA 111.49, QED 0.5
Compound (SMILES): CCCn1c(=O)c2cc(F)ccc2n2c(SC)nnc12
InChIKey: WDDVKESXYYVHRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.34, ALogP 2.32, HBA 6, HBD 0, PSA 52.19, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1ccc2oc(=O)ccc2c1
InChIKey: MJJVZWVJDKKFDF-YCRREMRBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.3, ALogP 3.58, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)ccc2c1
InChIKey: ACIRYYGVYGOFQP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch assay
Measurement: IC50 > 8600 nM (pChEMBL 5.065999984741211)
Descriptors: MW 382.46, ALogP 2.8, HBA 6, HBD 3, PSA 116.39, QED 0.58
Compound (SMILES): COc1cc(-c2cnc3c(N4CCCC(CNS(=O)(=O)C5CC5)C4)snc3c2)ccc1N
InChIKey: KWMUYVHIAVVTLD-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 473.62, ALogP 3.25, HBA 8, HBD 2, PSA 110.44, QED 0.51
Compound (SMILES): COC(=O)C1CN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZDSXUECQDPVCOQ-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 576.7, ALogP 4.26, HBA 6, HBD 0, PSA 101.06, QED 0.3
Compound (SMILES): CCC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: WPGTWJPUWPPRIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.45, ALogP 3.83, HBA 4, HBD 1, PSA 82.16, QED 0.68
Compound (SMILES): O=C1CC(NCc2ccco2)C(=O)NN1
InChIKey: MDESMYPAACPJGO-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of recombinant ALKBH5 (unknown origin) mediated demethylase activity using methylated N6-adenine RNA probe with CUUGUCAm6ACAGCAGA sequence as substrate incubated for 2 hrs
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 209.21, ALogP -0.71, HBA 4, HBD 3, PSA 83.37, QED 0.61
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: XHKXDXGIOIPZMP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 362.26, ALogP 4.73, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CCCCOC(=O)C1(c2nc3c(OC)ccc(-c4ccc5c(c4)COC5=O)n3n2)CC1
InChIKey: ADRAARMTYRYTGI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.45, ALogP 3.45, HBA 8, HBD 0, PSA 92.02, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2cccc(Cl)c2)c2nonc12
InChIKey: WBFBFROFNKKNEU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 333.69, ALogP 3.03, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): O=C(c1cc(C(F)(F)F)[nH]n1)N1CCc2[nH]c3c(F)cc(F)cc3c2C1
InChIKey: JMJWSLRPIMAOQS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.28, ALogP 3.39, HBA 2, HBD 2, PSA 64.78, QED 0.65
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc(C4CCNCC4)cc3)nc3[nH]ccc23)cn1
InChIKey: KHEPSBKTSMKGQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 by radiometric assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 412.5, ALogP 3.95, HBA 7, HBD 3, PSA 107.24, QED 0.44
Compound (SMILES): COc1c(C)n(-c2ccc(OC3CCN(C4CCCC4)CC3)cc2)ccc1=O
InChIKey: PUWSNKHMQWHDGJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 382.5, ALogP 3.94, HBA 5, HBD 0, PSA 43.7, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: KOXAZPLAVGOYOT-KSQMHPOESA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 4222.95
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CC[C@H](c2ccnc3ccc(F)cc23)[C@@H](O)C1
InChIKey: GZSMNWZYUMDTHO-XLIONFOSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.86, ALogP 3.34, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cccc(F)c32)cc1
InChIKey: YVFMEVAVUHOGRO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 343.38, ALogP 2.68, HBA 4, HBD 2, PSA 87.25, QED 0.51
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: MBGMUEGKTJKVLY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 583.65, ALogP 5.37, HBA 6, HBD 4, PSA 145.52, QED 0.19
Compound (SMILES): Cn1cc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)cn1
InChIKey: PEWFRAFAZFATDK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 410.42, ALogP 4.1, HBA 6, HBD 2, PSA 100.96, QED 0.46
Compound (SMILES): CC(C)CCOc1nc(Nc2nc(CC(=O)O)cs2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: IHONMAPFWUZNQG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.65, ALogP 4, HBA 8, HBD 4, PSA 133.67, QED 0.37
Compound (SMILES): Nc1cc(Cc2ccccc2)c2nn[nH]c2n1
InChIKey: SGFFXIGIHATQNC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of PMA-induced MPO in human Neutrophil incubated for 3 mins by luminometry
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 225.25, ALogP 1.53, HBA 4, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)C2CN(c3cccnc3)CCO2)n1
InChIKey: HMMIWILOKSUQQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 393.45, ALogP 2.16, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): Oc1ccc(C(Cn2cncn2)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: FORJXYOVXGFZFK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase incubated for 30 mins using fluorometric substrate 7-methoxy-4-trifluoromethylcoumarin in presence of NADPH cofactor mix by fluorometric assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.42, ALogP 4.05, HBA 6, HBD 3, PSA 91.4, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCCN)cc(OCc3ccccc3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: RHGQNNIEPROLML-KCAPAQDDSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 823.99, ALogP 1.13, HBA 11, HBD 5, PSA 219.96, QED 0.22
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccnnc2)CC1
InChIKey: XXKWWMYKJKUXAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.85, ALogP 2.88, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc(-c3cccc4ccccc34)cc2)co1
InChIKey: NEGRDVRXLHDXHF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 35 mins by spectrophotometric analysis
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 285.35, ALogP 5.47, HBA 2, HBD 0, PSA 26.03, QED 0.49
Compound (SMILES): Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIKey: QQMKTHUGOQDEIL-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of Orai1/STIM1 (unknown origin)
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.76, ALogP 4.82, HBA 5, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): Cc1ccc(F)c2[nH]c3c(c12)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)C(C)(C)C3
InChIKey: DCGGPQSAHKYYPW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 394.37, ALogP 4.33, HBA 2, HBD 2, PSA 64.78, QED 0.6
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ncc6c5)c4c3)cc2)CC1
InChIKey: RWJSBHSWVMKBER-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 422.54, ALogP 4.52, HBA 4, HBD 2, PSA 63.84, QED 0.45
Compound (SMILES): Cn1ccc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)n1
InChIKey: KOOMDXSXMHFXMV-OYOVHJISSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected Sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 383.42, ALogP 2.54, HBA 9, HBD 0, PSA 113.41, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](O)[C@@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: NNDHCRGVTNXNJW-MSOLQXFVSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of recombinant human S1PL using RBM13 as fluorogenic substrate incubated for 1 hr
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 407.49, ALogP 5.62, HBA 4, HBD 3, PSA 135.75, QED 0.08
Compound (SMILES): FC1(F)CCN(c2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)C1
InChIKey: FIDMRJAYXPNROT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.38, ALogP 4.1, HBA 5, HBD 2, PSA 69.73, QED 0.57
Compound (SMILES): O=c1ccc2ccc(OCCCCCCn3cc(COn4nnc5ccccc54)nn3)cc2o1
InChIKey: PHSRFYJHJLGCBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 3.4, HBA 10, HBD 0, PSA 110.09, QED 0.22
Compound (SMILES): Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C(F)(F)F
InChIKey: MRYPJVUBTPPJDN-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 590.6, ALogP 5.67, HBA 7, HBD 4, PSA 127.5, QED 0.17
Compound (SMILES): CCCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2cc1N1CCN(C)CC1
InChIKey: VEQQXOPIOGMCBX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.58, ALogP 4.79, HBA 5, HBD 1, PSA 68.06, QED 0.49
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@@]3(CCCN3C(=O)C3CC3)C(=O)N4C)ncnc21
InChIKey: ZRNOMAUJWZTHTM-NDEPHWFRSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 508.59, ALogP 3.48, HBA 8, HBD 0, PSA 110, QED 0.42
Compound (SMILES): C#Cc1nc(Nc2ccc3c(c2)CC(=O)N3)nc2[nH]cnc12
InChIKey: YADBEVDETDMGMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 290.29, ALogP 1.57, HBA 5, HBD 3, PSA 95.59, QED 0.62
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: PXAAMJAKNDKIDA-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 395.38, ALogP 3.8, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): O=c1ccoc2ccc(OCCCCN3CCOCC3)cc12
InChIKey: RLYDQSBWHQJVNW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 303.36, ALogP 2.28, HBA 5, HBD 0, PSA 51.91, QED 0.77
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCSCC2)n1
InChIKey: LSZPHUYAWIGFOQ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.58, ALogP 2.85, HBA 6, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): c1ccc(CCCN2CCCc3ccccc3CC2)cc1
InChIKey: GDRMBJLFSZXVHD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 279.43, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CC1(CN)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: ZAMNYDQBNJFTSZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reduction in ERK1/2 phosphorylation by fluorescence based assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 366.3, ALogP 3.6, HBA 5, HBD 2, PSA 81.06, QED 0.87
Compound (SMILES): C[C@H](NCc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4S(=O)(=O)c3ccccc3)CC2)cc1)C(N)=O
InChIKey: XCBABKSDAJRBGZ-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 603.79, ALogP 4.21, HBA 8, HBD 2, PSA 109.9, QED 0.21
Compound (SMILES): CN1CCN(c2ccc(-c3ccn4c(-c5ccnc6ccsc56)cnc4c3)cc2)CC1
InChIKey: KUBYCHKTXZJEGU-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.56, ALogP 5.03, HBA 6, HBD 0, PSA 36.67, QED 0.41
Compound (SMILES): CCCCN(c1nc2c(NC(=O)N(C)C)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: UNIRIQOETIFJRY-LJQANCHMSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 524.63, ALogP 6.14, HBA 7, HBD 2, PSA 116.07, QED 0.24
Compound (SMILES): O=S1(=O)CCc2c(-c3ccc(Cl)cc3)nn(-c3ccccc3F)c2O1
InChIKey: MAAADEAUTPQGEF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.81, ALogP 3.6, HBA 5, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): CN1CCC(CNC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)CC1
InChIKey: ZCXZADLHKFAMEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473, ALogP 4.3, HBA 6, HBD 3, PSA 91.29, QED 0.5
Compound (SMILES): CCCC[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: OQTCDWQVXWUGAT-YQDOTSTCSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of recombinant human maltase-glucoamylase using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 35 mins by microtiter plate reader analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 207.31, ALogP -0.5, HBA 3, HBD 3, PSA 60.69, QED 0.54
Compound (SMILES): O=C1CCSC[C@H](C(=O)Nc2cccc(Br)c2)N1
InChIKey: VMAJERDVFCRXCW-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.22, ALogP 2.01, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3c(C)cc(C)cc3C)nc2c1
InChIKey: UIAXTCQOAJVCSA-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 368.44, ALogP 2.31, HBA 6, HBD 1, PSA 77.63, QED 0.75
Compound (SMILES): Cc1ccc(Sc2nn([C@H]3C[C@H](O)[C@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c(F)c1
InChIKey: GRYCCRMITKNCNZ-GMXVVIOVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.51, ALogP 0.88, HBA 11, HBD 3, PSA 168.47, QED 0.47
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)cc(F)c3c2CCO3)n2cnnc12
InChIKey: VVEHRCFXXIOULZ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.39, ALogP 3.32, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(C#N)cc3)cc2)[C@H]1NC(C)=O
InChIKey: LRCSLMAAJYAXMT-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 505.62, ALogP 4.09, HBA 6, HBD 3, PSA 120.68, QED 0.4
Compound (SMILES): C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)c1C#N
InChIKey: BMYWDILFDVCFJX-GMEDAVPMSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of 10 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated for 30 mins followed by ATP addition and measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.37, ALogP 1.7, HBA 6, HBD 2, PSA 100.69, QED 0.8