lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C
InChIKey: HAMCNYRREZSTKS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 pre-incubated for 30 mins before Gly-Pro-Aminomethylcoumarin substrate addition
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 447.54, ALogP 1.71, HBA 9, HBD 1, PSA 114.87, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2cccc3cnccc23)CC1
InChIKey: UZUDHMLDDNCBFB-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.41, ALogP 3.59, HBA 3, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc3ccccc3n2)CC1
InChIKey: GITZDUXSNMQZGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 3.19, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: CKSDDOVOKAXVKT-KFTUOKHQSA-N
Target: Mannan-binding lectin serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48740
Assay: Inhibition of MASP-1-mediated C3 deposition in human serum after 30 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1556.79
Compound (SMILES): COc1cc([C@@H](CN(C)C)Nc2nnnc3c(C(N)=O)cccc23)ccc1Cl
InChIKey: YRBXVESCSKRYGH-OAHLLOKOSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.87, ALogP 2.5, HBA 7, HBD 2, PSA 106.26, QED 0.63
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC/C=C/CCC[C@@H]3C[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]4(C)[C@H]3O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: AZURUGWKKSTBSL-HEURMSRJSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 in human MCF-7 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 898.15, ALogP 6.93, HBA 11, HBD 6, PSA 206.74, QED 0.08
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: RYLMNRNKGQACDG-PVRUFOIFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of N-terminal FLAG-6His-tagged TEV-fused ATAD2 (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 488-dye based TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 534.73, ALogP 4.73, HBA 6, HBD 3, PSA 103.95, QED 0.42
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(-c4ccc(C(=O)O)cc4)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: RBTVLIKFGSTVHT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.08, ALogP 8.45, HBA 3, HBD 1, PSA 55.12, QED 0.22
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ncccc2o1
InChIKey: YRTMELAIBBQIQP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.6, ALogP 6.76, HBA 5, HBD 1, PSA 68.02, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(Cl)c(-c3ccccc3)c(Nc3ccc(NC(=O)CN(C)C)cc3)n2)cc1
InChIKey: WTCANHYPDDGXND-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.99, ALogP 5.72, HBA 6, HBD 2, PSA 79.38, QED 0.31
Compound (SMILES): COC12CC3CC(C1)C(Nc1c(C(N)=O)cnc4[nH]ccc14)C(C3)C2
InChIKey: YKEZMISRUHHYAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using Biotin-Lyn-Substrate2 after 1 hr by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.43, ALogP 2.67, HBA 4, HBD 3, PSA 93.03, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC[Se]CCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: YXEPONOQWYVDGQ-NQLNTKRDSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 536.66
Compound (SMILES): COc1ccc(C2=C(c3cc(OC)cc(OC)c3)C(=O)c3ccc(C)cc32)cc1
InChIKey: GZMVXYAXWHPCHN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.45, ALogP 5.18, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1CCC(=O)N1CCSCC1
InChIKey: PYCAJFMYSOAION-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 expressed in HEK293 cells assessed as reduction in capsaicin-induced activity pretreated for 2.5 mins followed by capsaicin addition measured immediately in presence of coelenterazine h
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 445.95, ALogP 3.99, HBA 4, HBD 1, PSA 61.77, QED 0.77
Compound (SMILES): CC(C)Nc1ccccc1-c1cc(F)c(OCCCC(=O)O)c(F)c1
InChIKey: MJIHTXRLLGJVAM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.38, ALogP 4.7, HBA 3, HBD 2, PSA 58.56, QED 0.68
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: HCAYFQBLIJQFHP-IRXDYDNUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 362.28
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccco3)c2)cc1
InChIKey: SMCGBZOBPZKPDM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.48, ALogP 4.24, HBA 6, HBD 1, PSA 113.06, QED 0.49
Compound (SMILES): Clc1ccc(-c2ccc(CNCC3CCNCC3)o2)c(-c2ccccc2)c1
InChIKey: BGGHSRZVZYUMIT-UHFFFAOYSA-N
Target: Phosphoethanolamine N-methyltransferase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IDQ9
Assay: Inhibition of plasmodium falciparum phosphoethanolamine N-methyltransferase expressed in Escherichia coli using phosphoethanolamine as substrate and [methyl-14C] SAM by radiochemical assay
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.92, ALogP 5.36, HBA 3, HBD 2, PSA 37.2, QED 0.6
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCN(C)CCCCCNC(=O)COc2cncc(C#Cc3csc(C)n3)c2)nn1
InChIKey: CQZPSNRJVCQSPU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes co-expressing mGluR5a (unknown origin) after 1 hr by liquid scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 892.18, ALogP 7.39, HBA 14, HBD 1, PSA 132.23, QED 0.04
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: XHEVUTZDXVDKGC-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 493.38, ALogP 6.33, HBA 3, HBD 1, PSA 54.88, QED 0.34
Compound (SMILES): CCOC(=O)/C=C/[C@@H](O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: KFUZPOVRSYFYMN-DVERBNBMSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 30 mins by fluorescence method
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 454.52, ALogP 2.51, HBA 6, HBD 3, PSA 113.96, QED 0.36
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1OCCCN1CCCC1
InChIKey: NPGBYPPIXVOKNA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 336.89, ALogP 4.64, HBA 4, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): CC(CCCCC(=O)NO)Nc1c(Nc2ccccc2)c(=O)c1=O
InChIKey: WIUZYALIHRMPJJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 331.37, ALogP 1.89, HBA 6, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC(C)(C)C)B(O)O
InChIKey: KLQRFFZIYWDRHZ-JTQLQIEISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 26.79 nM (pChEMBL 7.570000171661377)
Descriptors: MW 286.18
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(C(CO)CO)nc3n2)cc1CO
InChIKey: OPJYDWPUMASRLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 426.47, ALogP 1.1, HBA 9, HBD 3, PSA 121.06, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(C(N)=O)nnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AYGFRTJVACTGEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 194.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 357.4, ALogP 0.99, HBA 6, HBD 2, PSA 133.96, QED 0.72
Compound (SMILES): Fc1ccc(C[n+]2ccc(Cn3c4ccccc4c4ccccc43)cc2)cc1.[Cl-]
InChIKey: HSTCDYVWQZQRIJ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.45, ALogP 5.32, HBA 1, HBD 0, PSA 8.81, QED 0.38
Compound (SMILES): Brc1nc2n(n1)CC(c1cc3ccccc3o1)=NN2
InChIKey: HMGMQJVSXOUBAC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 28050 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.13, ALogP 2.62, HBA 6, HBD 1, PSA 68.24, QED 0.75
Compound (SMILES): C[C@H](Cc1ccc(OCc2ccccc2)cc1)N(C)CC(=O)O
InChIKey: CKKDOYBCTMLKBZ-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.4, ALogP 3.21, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): Cc1noc(C)c1-c1ccc(=O)n(Cc2ccc(C3CO3)cc2)c1
InChIKey: IELJHNIVCXDKQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1/BD2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 322.36, ALogP 3.24, HBA 5, HBD 0, PSA 60.56, QED 0.69
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3c(CCC(=O)O)cccc3n2Cc2ccccc2Cl)cc1
InChIKey: COPSOPUDBYEVPX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.03, ALogP 7.11, HBA 3, HBD 1, PSA 55.12, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DUEPOJDDWAKASX-GYKFKOCVSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 2336.24
Compound (SMILES): CC(=O)N1N=C(NC2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)SC1(C)c1ccccc1
InChIKey: RIBQOVINUZECJI-RGEXLXHISA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 465.6, ALogP 4.05, HBA 7, HBD 1, PSA 77.37, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(Nc3cccc(C#N)n3)CC2)cc1
InChIKey: WQILLQJVWYIMHZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 372.45, ALogP 2.23, HBA 6, HBD 1, PSA 95.32, QED 0.86
Compound (SMILES): COC(=O)CN(c1ccc([Si](C)(C)O)cc1)S(=O)(=O)c1ccccc1
InChIKey: CHADRLVAUQMLCQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.51
Compound (SMILES): Cc1ccc2c(c1)CCCCN2c1cc(C)c(NC(=O)CC(C)(C)C)c(C)c1
InChIKey: PJAFWWZJZBWULJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Channel opening activity at KCNQ2 (unknown origin) expressed in CHO cells after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.56, ALogP 6.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccc(Cl)cc2)cc1
InChIKey: KFFWKBHCSLXAHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 377.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 378.8, ALogP 1.93, HBA 6, HBD 2, PSA 128.17, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2cccs2)cc1
InChIKey: GGVOHPJUZCDNRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 336.4, ALogP 1.14, HBA 7, HBD 2, PSA 111.1, QED 0.74
Compound (SMILES): CN(CC(=O)O)[C@H](CC#N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: MXQFSEQRNBGCLA-GOSISDBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 338.41, ALogP 3.11, HBA 4, HBD 1, PSA 73.56, QED 0.76
Compound (SMILES): Cc1ccc(C2=C(c3ccc(C)cc3)c3cc(C)ccc3C2=O)cc1
InChIKey: VLAXANNRPDAGJT-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.42, ALogP 5.77, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): Cc1cc(S[C@@H](Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIKey: NDMVMGJRCVLXQH-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 522.59, ALogP 8.22, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2COc2cc(F)cc(F)c2)cc1O
InChIKey: VLAKSXLGOAWYBB-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.32, ALogP 4.61, HBA 3, HBD 2, PSA 66.76, QED 0.7
Compound (SMILES): C[C@]12CC[C@H](OC(=O)c3ccc(F)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)C[C@@H]12
InChIKey: MUIOHAJXSNFGRI-UAKXVESRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of rat liver microsomes 5alpha-reductase1 using [1,2,6,7-3H]T as substrate measured after 60 mins by chromatographic method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 538.66, ALogP 7.38, HBA 5, HBD 0, PSA 61.19, QED 0.2
Compound (SMILES): CCCCCNc1nc(N2CCC(NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2
InChIKey: AWUPUZFBGVGSIE-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.5, ALogP 2.21, HBA 8, HBD 3, PSA 129.57, QED 0.5
Compound (SMILES): CCCCN(c1ccc([Si](C)(C)O)cc1)S(=O)(=O)c1ccccc1
InChIKey: WPWNXJKKEVXEAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.56
Compound (SMILES): COc1ccc2c(n1)c(C)cn2NC(=O)c1cnc(-c2ccccn2)nc1C
InChIKey: QWZRDUVHMMGWFQ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.4, ALogP 2.9, HBA 7, HBD 1, PSA 94.82, QED 0.59
Compound (SMILES): O=C(c1ccc2[nH]c3c(c2c1)CCC3)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: UVPBQFDFXIYQMB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 4265 nM (pChEMBL 5.369999885559082)
Descriptors: MW 481.52, ALogP 5.33, HBA 2, HBD 1, PSA 56.41, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(S(C)(=O)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ZDDZDNUQSOAFAI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.85, ALogP 3.7, HBA 5, HBD 0, PSA 65.37, QED 0.7
Compound (SMILES): Cc1cc(N2CCn3cccc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: DTBCGYKPZMEEKN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Channel opening activity at KCNQ2 (unknown origin) expressed in CHO cells after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 339.48, ALogP 4.5, HBA 3, HBD 1, PSA 37.27, QED 0.89
Compound (SMILES): CCOC(=O)/C=C/[C@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GUDXYMNVGDWCBE-LVIRPZHPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 544.65, ALogP 4.12, HBA 6, HBD 3, PSA 113.96, QED 0.21
Compound (SMILES): Cn1cc(-c2ccc3nc[nH]c(=O)c3c2)cn1
InChIKey: KWFHGQZSNXMUOM-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 226.24, ALogP 1.32, HBA 4, HBD 1, PSA 63.57, QED 0.68
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: PXFMHNKGUWXYLT-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.25, ALogP 5.89, HBA 5, HBD 2, PSA 62.98, QED 0.45
Compound (SMILES): O=C(N[C@@H](c1ccc(F)cc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: KHLQJMXGNUKLQZ-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 425.39, ALogP 5.31, HBA 3, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccc(O[C@H](Cc3ccccc3)C(=O)O)cc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: IIQJBVKNHBQWHS-NOCHOARKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 558.63, ALogP 7.17, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): CN1CCc2oc3ccccc3c(=O)c2C1
InChIKey: PJERWGNDHPKFJJ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 215.25, ALogP 1.78, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): COc1ccc(C2=C(Br)C(=O)c3ccc(C)cc32)cc1OC
InChIKey: UAPIHQMTYJZCEU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.22, ALogP 4.36, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CCOc1cc(-c2nnc(C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: OMONHEJVJYRTAT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 460.59, ALogP 5.04, HBA 9, HBD 2, PSA 102.67, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KSQBRBBZQIISLW-LSXSSXCESA-N
Target: Complement C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P06681
Assay: Inhibition of human serum C2-mediated lysis of antibody-sensitized sheep red blood cells after 30 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 766.99, ALogP -1.2, HBA 9, HBD 12, PSA 315.47, QED 0.02
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: GDFRNEXZIDYJEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 361.36, ALogP 0.82, HBA 6, HBD 2, PSA 133.96, QED 0.71
Compound (SMILES): C=CCCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: PRVFLAJYZAQPNR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 516.61, ALogP 4.93, HBA 8, HBD 5, PSA 149.85, QED 0.07
Compound (SMILES): Cn1nc(C2(C)CC2)c2ccc(Nc3n[nH]c4nccnc34)cc21
InChIKey: BXHGTUDBHYIGCP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.37, ALogP 3.03, HBA 6, HBD 2, PSA 84.31, QED 0.61
Compound (SMILES): c1ccc(CCN2CC[Si]3(CCCc4ccccc43)CC2)cc1
InChIKey: XDBIHDGGTNGPGI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 321.54
Compound (SMILES): Cc1ccn(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: DHKPZDWVBJIRBP-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): Cc1ccc(CC(=O)N[C@@H](Cc2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: XUFVTCSWGHPRFZ-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bid-BH3 peptide binding to Bcl-2 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 698.2, ALogP 6.58, HBA 7, HBD 2, PSA 144.71, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccccn2)cc1
InChIKey: JGUWBIMENRLPBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: Ki = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.34, ALogP 0.67, HBA 7, HBD 2, PSA 141.06, QED 0.71
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc2ccccc2o1
InChIKey: IDOAYRMZCOCFKB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.5, ALogP 5.81, HBA 4, HBD 1, PSA 55.13, QED 0.56
Compound (SMILES): CN(C)C[C@@H](Nc1nnnc2c(C(N)=O)cccc12)c1ccc(Cl)c(C#N)c1
InChIKey: GXPXLCKCZLZHRD-MRXNPFEDSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.85, ALogP 2.36, HBA 7, HBD 2, PSA 120.82, QED 0.66
Compound (SMILES): CC(=O)N1N=C(NC2=NC(=O)/C(=C/c3ccccc3F)S2)SC1(C)c1ccccc1
InChIKey: FCAPUFHVWJKRAO-ATVHPVEESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 440.53, ALogP 4.12, HBA 6, HBD 1, PSA 74.13, QED 0.71
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(-c4n[nH]c(=O)o4)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: VPHAZNKSSIOHNU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487, ALogP 6.43, HBA 5, HBD 1, PSA 76.71, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc3c(c2)nc(C(C)c2ccc(CC(C)C)cc2)n3Cc2ccccc2Cl)no1
InChIKey: SFMSYFJUDZGCIZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.03, ALogP 7.45, HBA 5, HBD 0, PSA 56.74, QED 0.24
Compound (SMILES): O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: ALQOZYARLZZBFA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABA-B1/B2 receptor expressed in HEK293/Cre-luc cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.56, ALogP 5.13, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): O=C(c1ccc2ncccc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: NFFMCMYFWCWARN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.46, ALogP 4.91, HBA 3, HBD 0, PSA 53.51, QED 0.55
Compound (SMILES): Cc1sc(-c2cnccn2)nc1OCc1ccc(CN2CCCCC2)cc1
InChIKey: PQZOFBHZQUDQQJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.52, ALogP 4.47, HBA 6, HBD 0, PSA 51.14, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c2c(N)onc2n1
InChIKey: JBGGXHXCKFGYPP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.83, ALogP 6.1, HBA 5, HBD 3, PSA 106.07, QED 0.34
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCSc1nc2ccccc2o1
InChIKey: QJGLWVPEFIVFNI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.69, ALogP 8.54, HBA 4, HBD 1, PSA 55.13, QED 0.2
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cn2)n1
InChIKey: YFVNDVFUIDHJDP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 2.87, HBA 7, HBD 1, PSA 86.86, QED 0.53
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2ccccc12
InChIKey: WHSLFZBXARSUGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 442.39, ALogP 5.09, HBA 3, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): CN(C)C(=O)COc1ccc(Cc2nnc3sc(-c4cnn(C)c4)nn23)cc1
InChIKey: RMYFXZCZWNRMPA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.46, ALogP 1.64, HBA 9, HBD 0, PSA 90.44, QED 0.49
Compound (SMILES): N#Cc1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1
InChIKey: ZTQJAXODDVWNCC-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.35, ALogP 5.51, HBA 3, HBD 1, PSA 65.78, QED 0.53
Compound (SMILES): O=c1[nH]c2c(N3CCN(CC[C@@H]4CCCN4S(=O)(=O)c4cncc5ccccc45)CC3)cccc2o1
InChIKey: HACFIQPIDCCMMT-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 507.62, ALogP 3.03, HBA 7, HBD 1, PSA 102.75, QED 0.43
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1n[nH]c2c1CCCC2
InChIKey: NWKGDRAXKIYEOI-RGVLZGJSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using H-Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins with 1 min interval
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 334.38, ALogP 2.91, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N(C)[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: ICYCAOQDKZIATC-CFLLVYRZSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Binding affinity to C3 derived from human plasma by ITC analysis
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1667.99
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)C[C@@H](C)C/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LZVYFELLKLLCHY-BWVQXKDTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1438.7
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: NWVOHJOHQOHBMB-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using poly(4:1 Glu,Tyr) peptide as substrate preincubated for 1 hr followed by addition of ATP and measured after 30 mins by ADP-Glo bioluminescence assay
Measurement: IC50 = 2462 nM (pChEMBL 5.610000133514404)
Descriptors: MW 586.7, ALogP 5.44, HBA 8, HBD 2, PSA 116.24, QED 0.21
Compound (SMILES): Cn1nc(C(=O)N2CC[C@@H](F)C2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: HDOUYWYJYQRUQW-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 379.4, ALogP 2.77, HBA 6, HBD 2, PSA 91.73, QED 0.57
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5ccn(C6CCCC6)c5)nn34)ccnc2c1
InChIKey: KBBCYQFONHJJOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.54, ALogP 4.91, HBA 9, HBD 0, PSA 79.36, QED 0.37
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(CC4(C)COC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: SAMHAPJMZSAPQY-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as reduction in anti-IgM antibody-stimulated B cell proliferation after 2 days alamar blue assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 530.65, ALogP 2.54, HBA 10, HBD 1, PSA 120.7, QED 0.44
Compound (SMILES): Cc1ccc(C2=C(Br)C(=O)c3ccc(C)cc32)cc1
InChIKey: YULJTRWQOXDEBX-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.19, ALogP 4.65, HBA 1, HBD 0, PSA 17.07, QED 0.75
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2cnc4cc(C(=O)O)ccc42)cc1Cl)C3
InChIKey: BXAXQOSFVNHVDU-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of recombinant human factor 9a
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 529.98, ALogP 4.72, HBA 7, HBD 3, PSA 121.75, QED 0.31
Compound (SMILES): CC[C@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12)C1CC1
InChIKey: NXQHGTIGUQOJSX-KRWDZBQOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.86, ALogP 5.77, HBA 4, HBD 2, PSA 49.84, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: IKCFVNVUTHCFJU-FPVOKKPGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1366.63
Compound (SMILES): Cc1cc2ccc(Nc3c(NCCCCCC(=O)NO)c(=O)c3=O)cc2[nH]1
InChIKey: FXCDHRZDSQDKHI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 370.41, ALogP 2.29, HBA 6, HBD 5, PSA 123.32, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C
InChIKey: DNPNJIIMQSBAFL-NOCWAKEYSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1179.52
Compound (SMILES): Cc1ccc(-n2nc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XUHMFRPGHYKUES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 29740 nM (pChEMBL 4.53000020980835)
Descriptors: MW 626.59, ALogP 7.47, HBA 8, HBD 1, PSA 103.79, QED 0.17
Compound (SMILES): Cc1ccc(C[n+]2ccc(Cn3c4ccccc4c4ccccc43)cc2)cc1.[Cl-]
InChIKey: YGMMOPVFCHHKRR-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 363.48, ALogP 5.49, HBA 1, HBD 0, PSA 8.81, QED 0.37
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)c1ccccc1
InChIKey: FLZVLAPGXOLSCM-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 442.33, ALogP 5.78, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)C[C@H](C)C/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LZVYFELLKLLCHY-VKUCXKIFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR-FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1438.7
Compound (SMILES): COC(=O)c1ccc(C(=O)NC2CCN(c3nc4c(c(Nc5ccc(OC)c(OC)c5)n3)CCC4)C2)cc1
InChIKey: XRMZJRIOXAYWJR-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.59, ALogP 3.52, HBA 9, HBD 2, PSA 114.91, QED 0.43