lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CCC(Nc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: CQQUXPFJYYQFGC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.93, ALogP 5.4, HBA 5, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: OGSDDOOXFVDNOF-WLHGVMLRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 457.55, ALogP 2.36, HBA 8, HBD 3, PSA 108.64, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)s2)cc1F
InChIKey: QMQJKPHDDGCXLP-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.95, ALogP 4.58, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): COc1cc(-c2nc(NCc3cccc(/C=C/C(=O)NO)c3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIKey: IVSCKYBGQGPVDS-VAWYXSNFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 524.58, ALogP 5.54, HBA 7, HBD 4, PSA 117.73, QED 0.11
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)P(C)(C)=O)C5)ncc3F)cc2n1C(C)C
InChIKey: YFRIHUMUDOXHTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 568.61, ALogP 5.63, HBA 8, HBD 1, PSA 92.07, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccn2)cc(-c2nnc(-c3ccc(C(=O)N[C@@H](Cn4ccnc4)c4ccc(-c5ccc(F)cc5)cc4Cl)cc3)o2)c1
InChIKey: WUNQUSCODBDDBU-DHUJRADRSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to recombinant full length human CYP51 expressed in Escherichia coli incubated for 30 sec using [3H] labelled substrate by HPLC analysis
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 719.2, ALogP 7.7, HBA 9, HBD 1, PSA 132.87, QED 0.15
Compound (SMILES): O=C(NCCCN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1)OCc1ccccc1
InChIKey: GATRFXBGEXFVMC-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 615.74, ALogP 4.89, HBA 8, HBD 3, PSA 125.13, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2ccnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIKey: CAWFKHMTDSKZFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 423.47, ALogP 6.04, HBA 5, HBD 2, PSA 86.47, QED 0.35
Compound (SMILES): CCc1cccc(N2CCN(CCCCNC(=O)c3nc(C)c[nH]3)CC2)c1Cl
InChIKey: JSFQLFQOTKBFHL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4.4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 403.96, ALogP 3.27, HBA 4, HBD 2, PSA 64.26, QED 0.66
Compound (SMILES): CCCCCCN1C(=O)C2C3c4ccccc4C(C)(c4ccccc43)C2C1=O
InChIKey: IDONKHMTHFSOMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 373.5, ALogP 4.63, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): CCc1cc(-c2ccc[n+]([O-])c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: LTFALEMJVZFGMT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of porcine kidney DAO incubated for 60 mins using H2O2 substrate by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.48, ALogP 2.3, HBA 6, HBD 1, PSA 99.99, QED 0.54
Compound (SMILES): C=CC(=O)Nc1nc(-c2sc(NC(C)=O)nc2C)cs1
InChIKey: JWENNUJIMLMAJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 20 mins in presence of [gamma-33P ATP] by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 308.39, ALogP 2.66, HBA 6, HBD 2, PSA 83.98, QED 0.85
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)nc2ccccc21
InChIKey: OYZHHQDKJMERIF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 418.93, ALogP 6.14, HBA 3, HBD 2, PSA 58.95, QED 0.39
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cn3)[C@@](O)(CN)C2)c(Cl)c1
InChIKey: WLVZWRUVPREQAW-DOTOQJQBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 (unknown origin) in presence of NADPH by vivid red substrate-based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.38, ALogP 0.8, HBA 8, HBD 2, PSA 154.45, QED 0.62
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1cccc(O)c1F
InChIKey: XBXQTLCZHDQCKE-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 453.52, ALogP 5.29, HBA 5, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5F)CC4)cc3)[nH]c2c1=O
InChIKey: BUXPVTIWTMAXGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 547.01, ALogP 2.79, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCC(=O)N1CCC[C@H](n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: KWTQNPKOKNNKGT-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in baculovirus infected Sf9 insect cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 614.19, ALogP 5.8, HBA 8, HBD 1, PSA 86.6, QED 0.29
Compound (SMILES): Cc1cc(C)n(NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1
InChIKey: SQIXPRUJAUUIMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 439.93, ALogP 1.54, HBA 6, HBD 2, PSA 127.39, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC
InChIKey: ZUBOOCCOALVOHE-CWUAZLTLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of recombinant human 10His-tagged eIF4E expressed in Escherichia coli BL21 (DE3) cells by catalytic enzyme-linked click chemistry assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 2056.45
Compound (SMILES): CNC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: JFTINNSTAHFNHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 506.64, ALogP 2.92, HBA 8, HBD 2, PSA 102.51, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIKey: MOWOSCLHTAMNBU-WBVHZDCISA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8695.3 nM (pChEMBL 5.059999942779541)
Descriptors: MW 408.86, ALogP 2.25, HBA 5, HBD 1, PSA 106.77, QED 0.78
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@@H](c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-LSBZLQRGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human AChR alpha7 transfected in rat GH3 cells assessed as decrease in epibatidine-induced calcium influx incubated for 1 hr by fluo-4 dye based assay
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1ccc(CCN2CC[C@H](CNC(=O)c3cc(C(C)C)no3)C2)cc1C(F)(F)F
InChIKey: MSAAXPJRLXKNHP-QGZVFWFLSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of Cav3.2 (unknown origin) assessed as suppression of KCl-evoked current by whole-cell patch clamp method
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 423.48, ALogP 4.42, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: IVYQPSHHYIAUFO-VXKWHMMOSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at TRPV4 (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of GSK1016790A induced Ca2+ influx by calcium imaging method
Measurement: IC50 = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 655.63, ALogP 3.36, HBA 7, HBD 3, PSA 136.12, QED 0.31
Compound (SMILES): O=C(O)[C@H]1CCCN(CC(O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: KEQLVIFRZVZQOA-OYKVQYDMSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 528.49, ALogP 4.91, HBA 8, HBD 2, PSA 125.72, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1ccc(CCc2nc3ccccc3[nH]2)cc1
InChIKey: IAYVYAYQWFWVDF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.9, ALogP 5.65, HBA 3, HBD 3, PSA 79.04, QED 0.38
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3cc(Cl)c(F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: LYGOCJOSRHVHRY-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human C-terminal 6-His-tagged KLKB1 (G20-A638 residues) expressed in mouse NS0 cells using PFR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.66
Compound (SMILES): Cc1[nH]cnc1-c1nc2ccccn2c1NCCN1CCOCC1
InChIKey: IQYCFBDHBTWZFI-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 47710 nM (pChEMBL 4.320000171661377)
Descriptors: MW 326.4, ALogP 1.78, HBA 6, HBD 2, PSA 70.48, QED 0.75
Compound (SMILES): CC(C)NC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: ZXBJSPIRVMEWST-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 469.52, ALogP 4.6, HBA 7, HBD 3, PSA 129.61, QED 0.38
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=S)n4ccnc4)C5)ncc3F)cc2n1C(C)C
InChIKey: QDTMPQOORBQFIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 602.72, ALogP 5.12, HBA 10, HBD 1, PSA 92.82, QED 0.25
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc(NCc4ccc(F)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: XFJVKNMVYFKSRX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant human N-terminal GST-fused G9a (786 to 1210 residues) expressed in Escherichia coli using biotinylated H3 (1 to 21 residues) as substrate measured after 1 hr in presence of 3H-Adomet by filter binding assay
Measurement: EC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 545.66, ALogP 5.53, HBA 8, HBD 2, PSA 80.77, QED 0.25
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Br)cc1C(=O)O)c(=O)n2C
InChIKey: MTVFAHPEFYZIQI-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.4, ALogP 1.36, HBA 9, HBD 2, PSA 128.38, QED 0.48
Compound (SMILES): N#Cc1cc(F)cc(NC(=O)Nc2ccc(Cl)cn2)c1
InChIKey: KDANLHLWAYNCMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of mGluR1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.69, ALogP 3.39, HBA 3, HBD 2, PSA 77.81, QED 0.89
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)c1
InChIKey: WLCVEDXULNCENI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3ccnc(-c4ccccc4)n3)C2)C1
InChIKey: BFHJEVCILOORMW-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.41, ALogP 1.81, HBA 5, HBD 1, PSA 85.15, QED 0.86
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(N5CC(N6CCN(C)C(=O)[C@H]6C)C5)cc4)CC3)nn12
InChIKey: CASIXLZFPSAZDF-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.61, ALogP 1.87, HBA 9, HBD 0, PSA 82.34, QED 0.54
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc(NCCCn3cccn3)nc(S(C)(=O)=O)n2)cc1
InChIKey: MSIJJXOWLFOYIN-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of CECR2 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.59, ALogP 2.58, HBA 9, HBD 1, PSA 102.24, QED 0.33
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(Nc4cccc(F)c4)ccc(c23)C1=O)NO
InChIKey: BBHHBNFCYBGQHQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.45, ALogP 4.38, HBA 5, HBD 3, PSA 98.74, QED 0.21
Compound (SMILES): CCCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
InChIKey: UVLRQIJLSWXUPM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 341.45, ALogP 4.47, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OCOC(=O)C(C)(C)C
InChIKey: HKTIFVHHZFVXNJ-JWQCQUIFSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 667.69, ALogP 3.86, HBA 9, HBD 4, PSA 193.94, QED 0.04
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NLIDLKZRPTUTMX-FPNNDXFKSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 781.77, ALogP 3.92, HBA 12, HBD 5, PSA 274.02, QED 0.03
Compound (SMILES): NCC1(c2cccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)COC1
InChIKey: WQSBBBAQXNAUEM-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant full length PKC delta (unknown origin) using ERMRPRKR- QGSVRRRV peptide as substrate measured after 15 mins in presence of ATP by spectrophotometric analysis
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.33, ALogP 2.87, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)C[C@H](C)O)=CC2=O
InChIKey: KAJIEKIVYCNBOJ-DQUVOUFNSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of beta1 subunit of 20S proteasome in human erythrocytes using Z-LLE-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometeric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 460.57, ALogP 2.68, HBA 7, HBD 2, PSA 113.43, QED 0.36
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)n2cc[nH]c(=O)c12
InChIKey: RZNRDMSSIKQWGN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.47, ALogP 3.77, HBA 5, HBD 2, PSA 92.67, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)O
InChIKey: RAFNWGJYLZVXFV-VIFPVBQESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 248.24, ALogP 1.21, HBA 3, HBD 2, PSA 86.71, QED 0.77
Compound (SMILES): O=c1cc2n(cc1O)CCN(Cc1ccc(Cl)cc1Cl)C2
InChIKey: VSJPXWGMRDILPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.19, ALogP 2.88, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YFMOKOLWGKJNCJ-GQAFWLFKSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1665.93
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cl)=N/Nc2ccccc2)cc1
InChIKey: GPSWNOYIICWKDE-UYRXBGFRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7364 nM (pChEMBL 5.130000114440918)
Descriptors: MW 352.8, ALogP 1.94, HBA 5, HBD 3, PSA 113.65, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1cc(C(C)(C)C)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: SEZOHCYWVSTBRC-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.58, ALogP 3.13, HBA 6, HBD 1, PSA 94.3, QED 0.83
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: HNUBBEAILIGAPO-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)C(C)C2)cc1
InChIKey: HXJGPTHZZPIRKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 2.93, HBA 5, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: PHBWEBASHGNHMO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)O)cc4)N=C3C3CC3)s2)c(C(F)(F)F)cc1C
InChIKey: BOFPSWBVJMVDJI-BKUYFWCQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.54, ALogP 6.95, HBA 4, HBD 1, PSA 69.97, QED 0.38
Compound (SMILES): CC1C(=O)S/C(=C\c2cc(OC(C)c3cnc(Cl)nc3)c(O)c(F)c2Br)C1=O
InChIKey: VSKHHYKZPWNVHT-QCDXTXTGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.73, ALogP 4.7, HBA 7, HBD 1, PSA 89.38, QED 0.38
Compound (SMILES): O=C(O)CC1CC(=O)N1
InChIKey: PFYZSIGLKDYGAG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 129.11, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: MALQRGBAZGGXQY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase by [alpha-32P]ATP based method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.43, ALogP 2.21, HBA 10, HBD 2, PSA 124.4, QED 0.49
Compound (SMILES): O=C1N(c2cccnc2C(F)(F)F)CC2(CCN(CCc3ccccc3F)CC2)OC12CC2
InChIKey: QNSPFRSAEHVDGL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.48, ALogP 4.21, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): COC(=O)CCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: GVTXSDKXXNSRQQ-GHTZIAJQSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 493.97, ALogP 2.15, HBA 6, HBD 2, PSA 135.87, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: KITDCJJRCSJOEE-MDZDMXLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase9 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 511.6, ALogP 4.33, HBA 9, HBD 1, PSA 91.38, QED 0.42
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CC1
InChIKey: IHVAMMVRATWGQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) using Ulight-4E-BP1 as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.91, ALogP 4.23, HBA 5, HBD 1, PSA 88.6, QED 0.56
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c(=O)c43)c2)[nH]1)C(C)C
InChIKey: VCNQDOJNXLKFHI-KHRUDTEUSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 866.92, ALogP 6.86, HBA 10, HBD 4, PSA 204.85, QED 0.08
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCN4CCN(C)CC4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: LSQUYRAAQZRGAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (781 to end residues) using GGEEEEYFELVKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based radiometric assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 549.74, ALogP 4.26, HBA 9, HBD 1, PSA 68.59, QED 0.42
Compound (SMILES): CCc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIKey: WCTBFLLLNSMNGQ-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 337.39, ALogP 2.94, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: UZLFDAINHMGSAJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CCc1ccc2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: BUHJLSMTUCQODW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at GAL4-VP16-fused DOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.55, ALogP 3.89, HBA 7, HBD 1, PSA 76.31, QED 0.67
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCSCC3)n2)cc1
InChIKey: XWMBNHQWCOHJQH-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: Binding affinity to CDPK4 in Plasmodium falciparum 3D7 blood stage extract incubated for 1 hr in presence of ATP-competitive kinase inhibitor by kinobeads based pull down assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.67, ALogP 4.33, HBA 8, HBD 2, PSA 65.97, QED 0.52
Compound (SMILES): O=C1OC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1
InChIKey: QMZYZVGBMAHPDU-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 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 336.44, ALogP 3.72, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cncnc3)c(O)cc2Br)Sc2ncccc21
InChIKey: HUTQZPIIGCPVTQ-ZWSORDCHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 442.29, ALogP 4.25, HBA 7, HBD 1, PSA 85.2, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(N(CC)CC)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GIVANBDIGIBKKJ-AJWFRBGYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Sirt2 as substrate measured at 5 mins interval for 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1069.33
Compound (SMILES): O=C(/C=C/c1ccc(OCCCN2CCCCC2)cc1)c1ccc(OCCCN2CCCCC2)cc1O
InChIKey: RIRAPRAROZJFMT-LFIBNONCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 506.69, ALogP 5.8, HBA 6, HBD 1, PSA 62.24, QED 0.21
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/O)s1
InChIKey: IFDUAATUGGFNHG-LZYBPNLTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia coli GOLD BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 341.37, ALogP 0.2, HBA 8, HBD 3, PSA 147.63, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: CAJHJZPMGCTMKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 436.39, ALogP 5.45, HBA 4, HBD 1, PSA 72.2, QED 0.43
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
InChIKey: RYJMAXSFHOPKJH-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of human DAPK1 (1 to 363 residues) using KKLNRTLSFAEPG as substrate after 120 mins in presence of 1 uM [gamma-33P]-ATP by filtration method
Measurement: IC50 = 2894 nM (pChEMBL 5.539999961853027)
Descriptors: MW 558.6, ALogP 4.52, HBA 11, HBD 2, PSA 129.19, QED 0.28
Compound (SMILES): Cc1cc(-c2nc3c(c(N4CCOC[C@H]4C)n2)C[C@@H]2COCCN32)cnc1N
InChIKey: BYDYWUHVERVFMQ-UKRRQHHQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-fused mTOR (1360 to 2549 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 382.47, ALogP 1.42, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCOC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: WQWHBQYUWSARDT-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radioligand binding to human dopamine transporter by radioligand binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.89, ALogP 1.95, HBA 6, HBD 2, PSA 83.3, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PLNRBGVUGDNCFI-RSUAPRJCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3754.49
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccnc(Cl)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: GYBKVXRCRCWQOF-ZUZCIYMTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.36, ALogP 2.36, HBA 8, HBD 2, PSA 114.95, QED 0.56
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: XDFPJEPCZSJPQC-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 359.42, ALogP 3.91, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: SYDZZVKOWHXCDQ-TYABKBPTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 2994.8
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NRAMTFQMFSHFKQ-GMDJACEESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 2912.61
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCCCC5)c4n3)nnc21
InChIKey: NLBFSYVYLHKWOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 4.16, HBA 8, HBD 1, PSA 80.47, QED 0.52