lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LBSJIZBYRZVTNK-OVPJFHAQSA-N
Target: Frizzled-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q08463
Assay: Antagonist activity at Wnt3a-stimulated rat frizzled-1 expressed in human HEK293superTOP flash cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1427.6
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1)Cc1ccccc1N(C)C
InChIKey: YBRDBKBPQPOZNC-OBGWFSINSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by multimode plate reader assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.6, ALogP 5.65, HBA 5, HBD 1, PSA 53.01, QED 0.22
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4cc(F)c(NC(=O)c5cc6c(n(-c7ccccc7)c5=O)CCCC6=O)cc4F)ccn3)CC2)CC1
InChIKey: MFZSNXAYRLASRN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human Axl expressed in mouse BaF3 cells assessed as reduction in cell viability incubated for 2 days by cell titer glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 711.77, ALogP 5.32, HBA 9, HBD 2, PSA 129.11, QED 0.26
Compound (SMILES): COc1cc2c(NCC3CCC(c4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: FSACPLDXILRSSO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 612.77, ALogP 7.18, HBA 8, HBD 3, PSA 109.09, QED 0.09
Compound (SMILES): CCC(c1nc2cc(Cl)ccc2[nH]1)[C@H]1[C@@H]2C[C@@H](c3ccnc4ccc(F)cc34)C[C@@H]21
InChIKey: MPTQHRCGXTZZGU-ZIPGTUKPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 419.93, ALogP 6.84, HBA 2, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): O=C(N/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(C(=O)O)cc1
InChIKey: CQJQPRLRRCOLRL-IGAJHJTCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 352.35, ALogP 3.46, HBA 4, HBD 3, PSA 96.89, QED 0.72
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCOCC3)n(CC3CC3)c12
InChIKey: HIOOSOOONHYLBW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.52, ALogP 5.17, HBA 7, HBD 0, PSA 75.2, QED 0.43
Compound (SMILES): C[C@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: JNPNRKXZLIGUCT-AWEZNQCLSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 362.46, ALogP 3.97, HBA 6, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIKey: DWYHVSXEARXXHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 596.72, ALogP 3.5, HBA 10, HBD 1, PSA 132.36, QED 0.27
Compound (SMILES): Clc1cnc(CNc2ccc3sncc3c2)s1
InChIKey: GFNPFAVLEASBJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as increase in capsaicin-induced intracellular calcium level measured after 1 hr by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.79, ALogP 4.02, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): COc1ccc(C(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: DAFXORGITPTPFG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 312.33, ALogP 1.59, HBA 4, HBD 1, PSA 81.86, QED 0.93
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N4CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: ULBRYJHARDNUDV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.54, ALogP 4.02, HBA 5, HBD 2, PSA 81.69, QED 0.57
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QASMGTDNJHGVJW-NZKHRDNMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(F)c1
InChIKey: OSSQCGAASUFADY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.48, ALogP 4.18, HBA 8, HBD 0, PSA 77.28, QED 0.42
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)cc43)c(Cl)s2)C[C@@H]1O
InChIKey: HWXCEFOGNFTPSF-XDFPRPEVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 599.52, ALogP 3.51, HBA 10, HBD 3, PSA 153.73, QED 0.33
Compound (SMILES): O=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(F)cc2)n1
InChIKey: VPQCQKZAXMGYJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 379.22, ALogP 5, HBA 3, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): CCN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(Cl)ccc1OC
InChIKey: MCWYCVLTQSVHRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.01, ALogP 5.52, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): CCN(CC)C(=O)CNc1cccc(S(N)(=O)=O)c1
InChIKey: GYDMNSXYXYCDGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 285.37, ALogP 0.61, HBA 4, HBD 2, PSA 92.5, QED 0.8
Compound (SMILES): CO[C@@H]1CCN(c2cc(N3CCOCC3)cc(=O)[nH]2)[C@H]1Cc1ccccc1
InChIKey: GNYNSVCRNXNYNU-RBUKOAKNSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Biological Assay: ATM: Recombinant, full length human FLAG-tagged ATM activity (Eurofins 14-933) was measured in an ELISA for p53 S15 phosphorylation, in a 384 well V-bottom polypropylene plate (Greiner Bio One 781280). Reactions contained 0.75 nM ATM, 25 nM full length myc tagged p53 (Eurofins 23-034), 10 μM UltraPure ATP (Promega V915B) and serial dilutions of inhibitors (0.1% DMSO final) in 25 mM HEPES, pH 7.5. 5 mM MgCl2, 2.5 mM MnCl2, 0.006% Brij-35, 0.5% glycerol, 0.1 mg/ml BSA, 0.5 mM DTT and were allowed to proceed for 30 min at 20° C. 70 mM EDTA final terminated the kinase reactions. An aliquot of the terminated reaction (25 μl) was transferred to a 384-well, high binding microplate (Greiner Bio One 781061), precoated with anti-myc capture antibody overnight (Millipore 05-724) diluted in 1:1000 in PBS, then blocked with Odyssey blocking buffer (LI-COR Biosciences 92740000) for 60 min at 20° C. The terminated reaction was allowed to capture for 2 h at 20° C. Phosphorylation was measured using an antibody specific to p53 S15 phosphorylation (1:5000 Abcam ab38497), anti-rabbit HRP (1:1000 Cell Signalling Technology, 7074) and TMB (ab171522). Antibodies were diluted in Odyssey blocking buffer and incubated for 60 min at 20° C. Three washes with PBS containing 0.05% (v/v) Tween 20 (PBS-T) were performed between each incubation. The TMB reaction was stopped with an equal volume of 0.2 M sulfuric acid and absorbance read at 450 nm on the Perkin Elmer Envision within 30 min of terminating the reaction. The percentage of inhibition was calculated for each concentration of compound using 0.1% DMSO control wells as 0% inhibition and 1 μM KU60019 as 100% inhibition.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.47, ALogP 2.05, HBA 5, HBD 1, PSA 57.8, QED 0.87
Compound (SMILES): Nc1nc(Cc2ccccc2)cn2c1nc1ccccc12
InChIKey: NULDMQXOPYHTEN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cell membrane preincubated for 5 mins followed measured after 50 mins by radioligand competition binding assay
Measurement: IC50 = 733.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 274.33, ALogP 3.06, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(OC2CCN(CC(F)(F)F)CC2c2ccc(F)c(F)c2)cc1F
InChIKey: ZBLYTMOPDJSMFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 581.49, ALogP 5.38, HBA 5, HBD 1, PSA 71.53, QED 0.3
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC2C(CCN2C(=O)OC2CC2)C1
InChIKey: HYNKSAGQZSPYPJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 391.9, ALogP 3.36, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1
InChIKey: QUKLTKQLXYSPFO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His-tagged GSK3beta expressed in Escherichia coli using RRRPASVPPSPSLS RHS(pS)HQRR as substrate incubated for 30 mins in presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 4935 nM (pChEMBL 5.309999942779541)
Descriptors: MW 472.52, ALogP 3.74, HBA 5, HBD 3, PSA 103.01, QED 0.4
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: MEJOWRJWDWAODC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 265.27, ALogP 3.71, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CCC(Oc1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RGBWKRQKGURHQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 328.42, ALogP 1.74, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1Cl
InChIKey: DAIZHHMPKTVVJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in absence of HSA by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 483.88, ALogP 4.28, HBA 7, HBD 2, PSA 106.85, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)c2cc(Cl)nc(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: AAMZULUEZPUVKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in absence of HSA by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 390.27, ALogP 3.73, HBA 5, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIKey: YLUAUDRMSFJFJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant N-terminal His6-tagged VEGFR2 expressed in baculovirus infected Sf21insect cells using biotin-labeled EQEDEPEGDYFEWLE peptide as substrate incubated for 20 mins in presence of ATP by plate reader assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 372.81, ALogP 3.81, HBA 4, HBD 1, PSA 70.69, QED 0.76
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(Cl)cc3)c2=O)cc1
InChIKey: YURSHBWNQHDYDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta expressed in monkey CV1 cells assessed as receptor transactivation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.06, ALogP 5.52, HBA 6, HBD 1, PSA 86.35, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccccc32)cc1
InChIKey: MQXHVDRLLDPMQG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 296.37, ALogP 3.15, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUZQMRRXRBMKDI-OWXRPFKXSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 733.83, ALogP -1, HBA 10, HBD 9, PSA 260.05, QED 0.06
Compound (SMILES): Cn1c(SCCCCCC(=O)O)nnc1-c1ccncc1
InChIKey: MZSBUEFOZQDGFE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 78390 nM (pChEMBL 4.110000133514404)
Descriptors: MW 306.39, ALogP 2.61, HBA 6, HBD 1, PSA 80.9, QED 0.6
Compound (SMILES): Cn1c(Cc2nn(CCC=O)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: OOPJYDONKJPGOM-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL2-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 615.59, ALogP 6.08, HBA 9, HBD 1, PSA 111.77, QED 0.1
Compound (SMILES): CC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: SVKJVNNCLVHGOA-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged p110delta/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.46, ALogP 4, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccc(C(F)(F)F)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: QWSOMDIYNCKXOO-BWBFMJMBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat CD73 using [3H]-AMP as substrate by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 575.33, ALogP 0.18, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): Cc1nc2ccc(-c3cncc(C(F)F)c3)cc2n2c(C3CCOCC3)nnc12
InChIKey: MGWKNFSOFRTXCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.41, ALogP 4.48, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccc(Cl)cc2Cl)nc1NC1CCCC1
InChIKey: RUAVAAXWRAUNAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of tracer K5 binding to NanoLuc-fused MERTK (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(N4CCOCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: WYFIHMKPTDEJID-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 597.69, ALogP 3.86, HBA 9, HBD 2, PSA 140.64, QED 0.3
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: WCXZTJJFOZNHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: XFWWVOBRRAOJSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): Cc1cccc(Cn2c(CN3CCN(C(=O)C(C)C)CC3)nc3ccccc32)c1
InChIKey: XMBDDOKFMMUWQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 390.53, ALogP 3.69, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): Cc1ccc(C)c(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
InChIKey: XIUACKVOZPGGAY-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at FFAR2 (unknown origin)
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.37, ALogP 4.47, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(Cl)c5)s4)cnc3c2)cn1
InChIKey: JGDCBWHESDAKNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.9, ALogP 5.78, HBA 5, HBD 0, PSA 35.12, QED 0.39
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCN(C)C4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RPXUPQNHYGEYEU-BIHRQFPBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 510.73, ALogP 4.56, HBA 7, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: PTJBMQVUHYZJLN-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of human GRK1 using casein as substrate in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 393.43, ALogP 3.81, HBA 7, HBD 3, PSA 100.64, QED 0.44
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
InChIKey: UGPLVKHFTDOSOG-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 11802 nM (pChEMBL 4.929999828338623)
Descriptors: MW 539.52, ALogP 3.11, HBA 7, HBD 3, PSA 149.23, QED 0.34
Compound (SMILES): Cc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)no1
InChIKey: RXPRVDHTUVMMTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity towards CDK13 (unknown origin) by Discover X assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.44, ALogP 2.72, HBA 10, HBD 2, PSA 122.81, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FYIJFWZBSFEMNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 h at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORÎ³ (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing 0.1 microlitres of test compound and was incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nm was divided by the signal at 612 nm and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(Xâmin)/(maxâmin)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.45
Compound (SMILES): NC(=O)c1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1[S+]2[O-]
InChIKey: GHZDPJSQRIMLOB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculovirus-infected Sf9 cells using Boc-Lys (acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 407.45, ALogP 2.72, HBA 5, HBD 3, PSA 118.72, QED 0.35
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: VAOXNKVUDSXJMW-DIIMNECFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 806.97, ALogP 3.88, HBA 6, HBD 8, PSA 221.39, QED 0.04
Compound (SMILES): O=C(NC1COC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: NVZWLMGDVMWXOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.9, ALogP 4.75, HBA 6, HBD 2, PSA 68.18, QED 0.47
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCCCC2)n1
InChIKey: JGKRUNOWZOHUBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 429.51, ALogP 1.58, HBA 9, HBD 1, PSA 129.12, QED 0.63
Compound (SMILES): Cn1cc2cc(-c3ccc(CN4Cc5ncsc5C4=O)c(F)c3)ccc2n1
InChIKey: XFZVUORXFGXXCR-UHFFFAOYSA-N
Target: Complement decay-accelerating factor (SINGLE PROTEIN), Homo sapiens
UniProt: P08174
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 3.99, HBA 5, HBD 0, PSA 51.02, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4n[nH]c5ccccc45)n3)cc2)CC1
InChIKey: QNCJSYGDOXQRQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): C[C@@H](O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: BUJLMFKZIJWAPL-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.42, ALogP 4.72, HBA 6, HBD 4, PSA 108.4, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WIEVAFQHFJCKDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.46, ALogP 1.44, HBA 5, HBD 2, PSA 123.4, QED 0.81
Compound (SMILES): COc1cc2nc(-c3ccccc3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: XUPMSHMBHAZMIA-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 514.59, ALogP 4.16, HBA 9, HBD 3, PSA 121.73, QED 0.24
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCC=C(CO)CO
InChIKey: UUHVLERXBOHWNS-VIRYQLDASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in LPS-stimulated human monocytes assessed as reduction in 5-LOX product formation prestimulated with LPS for 24 hrs followed by compound addition for 15 mins followed by AA and A23187 addition by UPLC-MS.MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.67, ALogP 6.55, HBA 4, HBD 3, PSA 69.92, QED 0.33
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(C(F)(F)F)nc4)cc3)ncnc2c1
InChIKey: ORYMWWSJZRCUSV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of wild-type human partial length CSF1R (I564 to S939 residues) expressed in bacterial expression system by Kinomescan method
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 482.47, ALogP 5.22, HBA 6, HBD 2, PSA 92.27, QED 0.39
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCc2ccccc2-c2cnc1[nH]2
InChIKey: SJFTZOLNFLMULZ-QSAPEBAKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 464.65, ALogP 5.35, HBA 4, HBD 2, PSA 78.09, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: XXFGJZBVWDJSND-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 422.94, ALogP 1.74, HBA 5, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(C(=O)C4CC4)C3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: GJISQLYNRBQOQM-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by HTRF assay
Measurement: IC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 486.55, ALogP 1.76, HBA 7, HBD 2, PSA 126.93, QED 0.61
Compound (SMILES): CCCCC1(c2cc(O)c3cc(CCC)c(=O)oc3c2)CCCCC1
InChIKey: SAQOBXZDPNLQSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 342.48, ALogP 5.84, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): C=Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: RDLCIGKZXCHMHB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta expressed in monkey CV1 cells assessed as receptor transactivation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.65, ALogP 5.51, HBA 6, HBD 1, PSA 86.35, QED 0.26
Compound (SMILES): O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cncc(O)c1
InChIKey: WQCBXUPPFCPUGJ-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by HTRF assay
Measurement: IC50 = 3064 nM (pChEMBL 5.510000228881836)
Descriptors: MW 379.42, ALogP 2.09, HBA 5, HBD 2, PSA 91.76, QED 0.85
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CSCC2
InChIKey: GLFXFXOZHKJYEL-ONEGZZNKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate in presence of NADPH incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 439.54, ALogP 5.83, HBA 7, HBD 1, PSA 94.62, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: RFQDKRNGGGLMNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.38, ALogP 1.96, HBA 5, HBD 3, PSA 110.52, QED 0.65
Compound (SMILES): COc1ccc(C(C)NC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1
InChIKey: HJLDSBZFVQXZLR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.51, ALogP 2.35, HBA 5, HBD 4, PSA 127.65, QED 0.33
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc(C4CC4)n3)C[C@@H]21
InChIKey: HRARFWASJVNQSB-ASQHQMJYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.91, ALogP 4.21, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): COc1nc(C2=NOC(C3CC3)C(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: IOQORVDNYPOZPL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 >= 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 423.9, ALogP 4.04, HBA 7, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(OC)nc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
InChIKey: VUXXMKIAYMJEHC-RVKKMQEKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.5, ALogP 4.91, HBA 5, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@@H]3OCCc4ccccc43)cs2)C[C@@H]1O
InChIKey: HKKCQZRJLCIYQD-NPDZVAPOSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 530.63, ALogP 2.2, HBA 10, HBD 3, PSA 153.73, QED 0.37
Compound (SMILES): COc1ccc2ncc(C#N)c(N3CCC(Cc4nc(C(C)C)no4)CC3)c2c1
InChIKey: OIKGUIRGSMTFAP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.48, ALogP 4.08, HBA 7, HBD 0, PSA 88.07, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3c(Cl)cccc13)N(C=O)CC2
InChIKey: FTUNSSCAXJNFIZ-SFHVURJKSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.86, ALogP 4.14, HBA 3, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccccc21
InChIKey: SSWIRGSVVTWUMX-DFFAUCTHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.66, ALogP 2.51, HBA 10, HBD 3, PSA 153.73, QED 0.36
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2S(N)(=O)=O)oc2ccccc12
InChIKey: SORZIMFTAITHNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped- flow CO2 hydration assay
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 345.38, ALogP 3.03, HBA 4, HBD 3, PSA 114.43, QED 0.68
Compound (SMILES): CCc1cnc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: BJBKMIXLHYBCCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.45, ALogP 2.86, HBA 5, HBD 1, PSA 76.49, QED 0.87
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCOc3cccc2c3)cc1OC
InChIKey: YSZSLPRWNYBWRS-LSFNHRITSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 715.88, ALogP 7.84, HBA 9, HBD 0, PSA 101.99, QED 0.22
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(C)C)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: YYTVUKVXIKXZNG-JBACZVJFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 427.64, ALogP 5.1, HBA 6, HBD 2, PSA 66.21, QED 0.64
Compound (SMILES): CN(C)c1nccc(-c2cnn3ncccc23)n1
InChIKey: IFLBFWBMAWIBBZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system measured after 1 hr by competitive binding assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 240.27, ALogP 1.25, HBA 6, HBD 0, PSA 59.21, QED 0.67
Compound (SMILES): CC(C)Oc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: WNRSHKBWGXMBIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.5, ALogP 2.58, HBA 7, HBD 2, PSA 105.95, QED 0.69
Compound (SMILES): C/C(=N/NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1
InChIKey: UNDBDRLDKBHMAK-ZDLGFXPLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 318.9 nM (pChEMBL 6.5)
Descriptors: MW 351.82, ALogP 2.14, HBA 4, HBD 2, PSA 101.62, QED 0.65
Compound (SMILES): Clc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: ZRPDKOIUHULZCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H]([C@@H](C)O)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: USZLPXJPIURJTG-MFNYXIFISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 599.95, ALogP 5.77, HBA 4, HBD 4, PSA 92.92, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C4CC4)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: OMFQNPORJFLVAF-GZKVFJCDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 9979 nM (pChEMBL 5)
Descriptors: MW 563.71, ALogP 5.28, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): O=C(CCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: GGABAPWHMDCPPG-LFGLZHBQSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 965.16, ALogP 4.04, HBA 10, HBD 4, PSA 181.96, QED 0.16
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC2C(CCCN2C(=O)OC2CC2)C1
InChIKey: VIBMUELSYKYESW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.93, ALogP 3.75, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): O=CN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: JPGUEKOOSRXUSX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha2a (unknown origin)
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.52, ALogP 7.23, HBA 2, HBD 1, PSA 57.61, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCC#N)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OVKUOSKLCGLQFP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 h at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORÎ³ (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing 0.1 microlitres of test compound and was incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nm was divided by the signal at 612 nm and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(Xâmin)/(maxâmin)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 563.48, ALogP 3.73, HBA 6, HBD 2, PSA 127.57, QED 0.52
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCOc2ccccc2-c2cnc1[nH]2
InChIKey: IJLNKULSDASGKT-LFQPHHBNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 480.65, ALogP 5.19, HBA 5, HBD 2, PSA 87.32, QED 0.53
Compound (SMILES): Cc1c(CN2CC3(CCN(c4nccn5ccnc45)CC3)NC2=O)c(=O)oc2cc(OCC(C)c3ccccc3)ccc12
InChIKey: DXZIFYLQKRVPBF-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 578.67, ALogP 4.89, HBA 8, HBD 1, PSA 105.21, QED 0.27