lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(C=O)c([C@@]2(C)CCCC(C)(C)C2=O)cc1O
InChIKey: TUHAXJRKHALZKK-LJQANCHMSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of human erythrocytes CuZn-SOD by UV-VIS spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.41, ALogP 4.37, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccccc32)c1
InChIKey: MQAPHHJZMQAGSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.46, ALogP 3.98, HBA 6, HBD 0, PSA 77.04, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: KEINPWRSVRHLNM-CCVNUDIWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 160.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 505.94, ALogP 4.98, HBA 7, HBD 1, PSA 144.38, QED 0.22
Compound (SMILES): C/C1=C\CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H]2CC1
InChIKey: VWPQCNJBCSDUMZ-WWPQYXCNSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as reduction in LPS-induced IL-1beta release
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 547.63, ALogP 2.29, HBA 10, HBD 0, PSA 138.41, QED 0.21
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(N4CCCCC4)cc3C2=O)ccc1O
InChIKey: MEWMUKYCFNKHIK-GZTJUZNOSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 349.43, ALogP 4.21, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cc1cc(-c2ncnc3[nH]ccc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIKey: JZRKNXZROZTZPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.53, ALogP 4.62, HBA 5, HBD 2, PSA 83.56, QED 0.52
Compound (SMILES): O=c1c2cc(Cl)ccc2ncn1Cc1csc(/C=C/c2ccco2)n1
InChIKey: QHXNMUMFXXJUKB-GQCTYLIASA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PAO1 L harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 2048 nM (pChEMBL 5.690000057220459)
Descriptors: MW 369.83, ALogP 4.32, HBA 6, HBD 0, PSA 60.92, QED 0.54
Compound (SMILES): C#CCN(C)CCCn1ccc(=O)c(O)c1C
InChIKey: OGLKVPGPJHINGD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in HEK293 cells centrifuged for 3 mins followed by 60 mins incubation by LANCE Ultra cAMP assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 234.3, ALogP 0.82, HBA 4, HBD 1, PSA 45.47, QED 0.77
Compound (SMILES): COc1cc(Nc2ccnc3cc(I)ccc23)cc(OC)c1OC
InChIKey: ZGFLIBPJHOZGNC-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 436.25, ALogP 4.61, HBA 5, HBD 1, PSA 52.61, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)cc1
InChIKey: WDFNKAYYZNUUHS-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 401.51, ALogP 4.78, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)c(Cl)c2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: JYFJGEOXSQLPMB-HOTGVXAUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 516.03, ALogP 4.52, HBA 11, HBD 3, PSA 119.24, QED 0.31
Compound (SMILES): C[C@@H]1CC2C3Cn4c(cccc4=O)C(CN2C)C31
InChIKey: PDPSDBUFNKLMBE-UGTUARGMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR by Cheng-Prusoff equation analysis
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 244.34, ALogP 1.53, HBA 3, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): Cc1cc(N(C)C)nc2ccc(NC(=O)/C=C/c3ccco3)cc12
InChIKey: POLVCVWZSCRFAO-VQHVLOKHSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of recombinant human N-terminal His6-tagged 53BP1 TTD (1484 to1603 residues) expressed in Escherichia coli BL21 (DE3) cells using Biotin-H4K2Ome2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 321.38, ALogP 3.85, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): CC(C)(Oc1cccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)c1)C(=O)O
InChIKey: LJKCGVWWGTZAQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.85, ALogP 4.89, HBA 4, HBD 2, PSA 85.44, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
InChIKey: WWYGUBGQZSQIIV-SYDIUPFYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 471.59, ALogP 0.07, HBA 11, HBD 5, PSA 143.37, QED 0.29
Compound (SMILES): N#CCC(=O)Nc1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: XFYSCWYWLWXYOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCOC[C@H]3C)cc2OC)nc2[nH]ccc12
InChIKey: LMFRLKQMMLEFRK-CYBMUJFWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.46, ALogP 2.97, HBA 7, HBD 2, PSA 101.6, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(N)=O
InChIKey: PQZJRBUXKMDMGE-VQLBQZSXSA-N
Target: Alpha-cobratoxin (SINGLE PROTEIN), Naja kaouthia
UniProt: P01391
Assay: Displacement of TAMRA-HAKTYMWDGWYMPTSH-NH2 from Naja kaouthia alpha-cobratoxin by fluorescence polarization assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1485.75
Compound (SMILES): CC1=C(c2ccc(O)cc2)N(Cc2ccc(OCCN3CCCCCC3)cc2)C2C=CC(O)=CC12
InChIKey: OQGARLUGCJBSLB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by SPR assay
Measurement: Kd = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 472.63, ALogP 5.89, HBA 5, HBD 2, PSA 56.17, QED 0.53
Compound (SMILES): N#Cc1c(N)ncnc1N1CC2(CC2)C[C@H]1c1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIKey: JQBKCXWQQPMUIJ-FQEVSTJZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 453.48, ALogP 3.5, HBA 8, HBD 1, PSA 113.72, QED 0.5
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](Oc2cc(Cl)c3ccccc3c2CN2CCC(C(=O)O)CC2)CC1
InChIKey: LFEYQMOAKDOIET-MXVIHJGJSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 458.04, ALogP 6.77, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CSS(=O)(=O)C2CCCCC2)CC1.O=C(O)C(F)(F)F
InChIKey: RGTBRYCVVOTKKS-YDFTWFOHSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as reduction in p-nitoaniline release using Nalpha-benzoyl-L-arginine 4-nitroanilide hydrochloride as substrate measured after 1 hr
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 600.85, ALogP 4.07, HBA 6, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3n2)c1
InChIKey: RYSHRLOQNZGTNI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 612.69, ALogP 5.4, HBA 7, HBD 4, PSA 158.41, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIKey: FBRYWFZUOHTANK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.85, ALogP 4.51, HBA 3, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CCO)c3)ncn2)c1
InChIKey: GELODAVSSQEIEG-DUXPYHPUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 364.41, ALogP 2.59, HBA 7, HBD 3, PSA 104.96, QED 0.56
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)N1CCC(C(=O)Nc2cccnc2)CC1)C(=O)NCc1ccccc1Cl
InChIKey: FBGMTUUXXDPOSK-ACHIHNKUSA-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 preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 718.3, ALogP 4.45, HBA 6, HBD 5, PSA 161.63, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)NCCSC(=O)SCc1ccccc1
InChIKey: GOIFXKRFCGQMSQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.47, ALogP 4.3, HBA 5, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C(Cn1nc2cccnn2c1=O)NC1(c2cccc(Cl)c2)CC1
InChIKey: DAJRHZBLOSVJEC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 1.35, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BGQYNJWYIDCSML-FQMYVANFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1254.52
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O
InChIKey: SGOPFYDWPFYPHV-QXWSHJOGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1905.39
Compound (SMILES): CCC(=O)c1cc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(F)cc2)n1
InChIKey: GTDUMWNZKGSRRT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.41, ALogP 2.92, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1COc1ccc(C(F)(F)F)cc1
InChIKey: QWMCMTYHOHEFMD-SXGWCWSVSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity to recombinant FOXM1 DBD (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as disruption of FOXM1-DNA complex preincubated for 1.5 hrs followed by DNA addition measured after 20 mins by EMSA
Measurement: Ki = 21.46 nM (pChEMBL 7.670000076293945)
Descriptors: MW 409.39, ALogP 4.62, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): Cc1cc2c(C3=CCCC3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: ZTWGJFORKMMLOL-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.6, ALogP 3.64, HBA 5, HBD 4, PSA 98.91, QED 0.56
Compound (SMILES): C=CC(=O)NCC(NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC
InChIKey: IQRCBNCNTIDZQV-IMXCUJBUSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to human Bcl2A1 incubated for 2 hrs by FBid based competitive FP assay
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1706.02
Compound (SMILES): COCCNC(=O)Nc1nc(C)c(C#Cc2ccncc2)s1
InChIKey: VHFXJTDUJSSVJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 316.39, ALogP 2.01, HBA 5, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(I)c2)CC1
InChIKey: DFSQGWSWVACXPF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 453.71, ALogP 4.68, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): CCC(=O)N(Cc1ccncc1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1
InChIKey: YICWVMVFCWIKME-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.64, ALogP 4.54, HBA 5, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCN2CCOCC2)cc1
InChIKey: IHDWKMSZHRGTGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 238.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.49, ALogP 2.61, HBA 6, HBD 1, PSA 68.62, QED 0.65
Compound (SMILES): COc1cc(O)c(Cl)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: AJMKTLQWTGEKLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 384.78, ALogP 2.74, HBA 7, HBD 3, PSA 117.43, QED 0.5
Compound (SMILES): Cc1occc(=O)c1OCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: ZMNDXQDAVSMMFR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 0.47, HBA 7, HBD 0, PSA 88.77, QED 0.8
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](N)C4)nc32)cc1
InChIKey: OSHLPUOBFBCDRP-GHMZBOCLSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to wild-type human partial length ERK3 (M1 to P413 residues) expressed in bacterial expression system by kinomescan method
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 325.38, ALogP 1.51, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CC(C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1)n1nc2cccnn2c1=O
InChIKey: NZRFPISYXWDFOY-RGURZIINSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.78, ALogP 2.12, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)ncc2Cl)c1
InChIKey: DZQBJHDPYKJSHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 527.42, ALogP 4.37, HBA 8, HBD 3, PSA 115.38, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CC[C@@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: QGJDRWXZSDTVPV-VIFPVBQESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-formylkynurenine production incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 42.99 nM (pChEMBL 7.369999885559082)
Descriptors: MW 477.32, ALogP 1.91, HBA 8, HBD 3, PSA 132.95, QED 0.25
Compound (SMILES): Cn1nccc1-c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: BLSZSELPUSMTKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 341.38, ALogP 3.65, HBA 6, HBD 2, PSA 84.31, QED 0.52
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(=O)n(C)c2n1
InChIKey: NPJFYBJXZUVECB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 440.52, ALogP 4.04, HBA 6, HBD 3, PSA 100.94, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC4CCCC4)CC3)nc12
InChIKey: MOTBFYXGYHEWBC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 433.46, ALogP 3.59, HBA 8, HBD 0, PSA 92.02, QED 0.57
Compound (SMILES): CCc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIKey: UACCRQNSVMUABJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.6, HBA 6, HBD 1, PSA 86.47, QED 0.49
Compound (SMILES): Cc1c(COc2ccc3nc(CN)c(NC(C)c4ccccc4)n3c2)cccc1-c1ccccc1.Cl
InChIKey: UQHFBGWKHQNDSM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at PD1/PD-L1 (unknown origin) assessed as disruption of PD-1/PD-L1 complex by measuring PD-L1 dimerization measured after 2 hrs by HTRF assay
Measurement: IC50 = 9334 nM (pChEMBL 5.03000020980835)
Descriptors: MW 462.6, ALogP 6.52, HBA 5, HBD 2, PSA 64.58, QED 0.28
Compound (SMILES): COC(=O)Cn1cnc2cc(NC(=O)CCCOc3ccc(C(F)(F)F)cc3)c(Oc3cccc(N(C)C)c3)cc2c1=O
InChIKey: UELSMHONCWSNAF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 598.58, ALogP 5.24, HBA 9, HBD 1, PSA 111.99, QED 0.18
Compound (SMILES): Cc1cc(=O)oc2c(CN(C)C)c(O)c(O)cc12
InChIKey: QKMPYRYPPNUYAZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 249.27, ALogP 1.57, HBA 5, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(-c2ccc(Cl)cc2)c1
InChIKey: KRHLECJYYZUAHL-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 351.79, ALogP 4.96, HBA 2, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): Clc1cccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)c1
InChIKey: LGYOTGVBFVXZBT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.88, ALogP 5.1, HBA 5, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)N1
InChIKey: GHWGSGOMHRTQAC-UPBXRCQVSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 4278.03
Compound (SMILES): CC1(C)Cc2c(-c3cc(NC(=O)[C@H]4C[C@@H](O)C4)ncc3Cl)cnn2C1
InChIKey: BJVQHPTYDFVVJV-PHIMTYICSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay (ATP Concentration at Km): Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence of a phosphorylated and unphosphorylated fluorescent peptide substrate and calculates a ratiometric value to determine percent turnover. Phosphorylation of the peptide in the presence and absence of the compound of interest was determined. Enzyme/substrate/adenosine triphosphate (ATP) mix (3 nM CDK9/CycT1, 6 μM ATP, 1.5 μM CDK9 peptide substrate (FITC-X-GSRTPMY-NH2 (X: epsilon aminocaproic acid)), 50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration)) (5 μl) was preincubated with 2 μl of compound for 15 minutes at 25° C. Reactions were initiated with 5 μl of 24 mM MgCl2 (10 mM final assay concentration) in buffer (50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration) and incubated at 25° C. for 90 minutes and reactions were stopped by addition of 5 μl of Stop mix consisting of 65 mM HEPES (pH7.2), 35.5 mM EDTA, 0.227% Coatin Reagent 3 (Caliper/PerkinElmer), and 0.003% Tween. Phosphorylated and unphosphorylated substrate was detected by a Caliper LC3000 reader (Caliper/PerkinElmer) in the presence of separation buffer consisting of 100 mM HEPES (pH7.2), 15.8 mM EDTA, 0.1% Coatin Reagent 3 (Caliper/PerkinElmer), 0.015% Brij-35, 5% DMSO, and 5.6 mM MgCl2.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 360.85, ALogP 2.89, HBA 5, HBD 2, PSA 80.04, QED 0.88
Compound (SMILES): O=C1c2nc3ccccc3n2CCN1CCCOc1ccc(F)c(Cl)c1
InChIKey: IDPKRXJIAOXEBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 373.81, ALogP 3.75, HBA 4, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2C#N)CC1
InChIKey: VFZWYABDVRRLAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 416.48, ALogP 3.62, HBA 7, HBD 0, PSA 78.69, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cc3cc(C(=O)c4cc5cc(O)ccc5o4)[nH]c3cn2)no1
InChIKey: GDNPUKLBRQOMOQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 459.46, ALogP 5.18, HBA 7, HBD 4, PSA 146.28, QED 0.27
Compound (SMILES): Cc1c(CF)nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12
InChIKey: ZVBKXLXHAAHFHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 441.41, ALogP 2.48, HBA 8, HBD 2, PSA 109.92, QED 0.6
Compound (SMILES): CCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2c(=O)[nH]1
InChIKey: LRZNGGOLJIIPGT-KESTWPANSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.59, ALogP 4.46, HBA 6, HBD 3, PSA 100.01, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CC2)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: WWJMGOSCHNJZQT-FSRHSHDFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 517.61, ALogP 1.65, HBA 7, HBD 5, PSA 172.7, QED 0.24
Compound (SMILES): OCc1ncc(-c2ccccc2)o1
InChIKey: QWDFLHOXYNQZTE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 175.19, ALogP 1.83, HBA 3, HBD 1, PSA 46.26, QED 0.76
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3nc(-c4ccccc4)cs3)CC1)c(=O)n2C
InChIKey: ZQHTVNQPSNEOCZ-XMMPIXPASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 601.78, ALogP 2.18, HBA 12, HBD 1, PSA 110.45, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)C1CCCCC1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: WMHOQRCAAUMCMZ-KURKYZTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 382.52, ALogP 5.73, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): N[C@@H]1CCCC12CCN(c1cc(O)c(Sc3cccc(Cl)c3Cl)nc1CO)CC2
InChIKey: RZOJWRSBEIBPBF-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 to 60 mins followed by substrate addition by fluorescence method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 454.42, ALogP 4.84, HBA 6, HBD 3, PSA 82.61, QED 0.61
Compound (SMILES): COc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1
InChIKey: SNWXNMFUFJGUTF-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to purified Keap1 Kelch domain (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 563.63, ALogP 5.26, HBA 6, HBD 2, PSA 130.44, QED 0.27
Compound (SMILES): COCCOc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: ZXPOXFANKLWQCI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 566.56, ALogP 6.98, HBA 7, HBD 2, PSA 98.36, QED 0.18
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)N(C)C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCC(=O)O)C(=O)O
InChIKey: FSHDNAAOTDFCNE-CGAGTDCHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 2696.88
Compound (SMILES): Nc1nc(N2CCC3(CC2)COC[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: OMJHHTRDBKAMSN-LLVKDONJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-binding surface (Corning, Cat#3575) using a final reaction volume of 25 μL and the following assay buffer conditions: 60 mM HEPES, pH 7.2, 75 mM NaCl, 75 mM KCl, 1 mM EDTA, 0.05% P-20, 5 mM DTT.The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) (SEQ ID NO:1). After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat# D6567) was added to the reaction and incubated at 25° C. for 30 minutes. The reaction was then quenched by the addition of 5 μl of a 160 μM solution of bpV(Phen) (Enzo Life Sciences cat# ALX-270-204). The fluorescence signal was monitored using a microplate reader (Envision, Perki-Elmer) using excitation and emission wavelengths of 340 nm and 450 nm, respectively. The inhibitor dose response curves were analyzed using normalized IC50 regression curve fitting with control based normalization.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.93, ALogP 1.78, HBA 9, HBD 3, PSA 129.2, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1
InChIKey: JOPLQOYRLLWVJL-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 408.48, ALogP 3.17, HBA 6, HBD 3, PSA 107.97, QED 0.45
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@H](C#N)C4)c3)n2)cn1
InChIKey: XPLZTJWZDBFWDE-LDTOLXSISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 homodimer signaling pathway in human whole blood spiked with CD34 +ve cells assessed as reduction in EPO induced STAT5 phosphorylation preincubated for 45 mins followed by EPO addition and measured measured after 15 mins by immunostaining based FACS assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.42, ALogP 2.54, HBA 9, HBD 0, PSA 113.41, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ncccn3)CC2)cc1
InChIKey: DYMIXDAYDQNVPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 762.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.5, ALogP -0.05, HBA 7, HBD 2, PSA 121.52, QED 0.66
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1cc(I)c(O)c(OCc2ccccc2)c1
InChIKey: QZOQUERWXCNDDJ-WQRHYEAKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.3, ALogP 4.76, HBA 6, HBD 1, PSA 82.06, QED 0.22
Compound (SMILES): O=S(=O)(NCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(Br)cc1
InChIKey: YEKUWTKEILCEEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 590.5, ALogP 5.66, HBA 6, HBD 4, PSA 120, QED 0.16
Compound (SMILES): Cc1c(-c2c(N)nn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)cnn1C
InChIKey: USPUQVAHEMNGFE-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.51, ALogP 4.46, HBA 7, HBD 1, PSA 94.34, QED 0.45
Compound (SMILES): c1ccc(CSc2ncnc3[nH]ccc23)cc1
InChIKey: SEBPANKEZPWZQP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 241.32, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)[nH]c(C3CCCC3)nc21
InChIKey: FDDXGERFFWUUGA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 295.34, ALogP 2.43, HBA 4, HBD 1, PSA 67.75, QED 0.7
Compound (SMILES): CC(C)(CO)CNC1=NC(=O)/C(=C/c2csc(-c3ccc(F)cc3O)n2)S1
InChIKey: JTIKTSVOLHKPTH-NSIKDUERSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.49, ALogP 3.23, HBA 7, HBD 3, PSA 94.81, QED 0.66
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ncccc12
InChIKey: AGUKXAFUIFROQH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.33, ALogP 2.6, HBA 6, HBD 0, PSA 74.08, QED 0.7
Compound (SMILES): O=C(NC1(CN2CCCC2)CC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: MTMQPKCXWHSWNP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.37, ALogP 3.11, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: WRBWQVLDGMRDIL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.39, ALogP 3.11, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4ccn(S(C)(=O)=O)n4)c3)cc21
InChIKey: KEEJEAXTGZCTQE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 453.52, ALogP 2.7, HBA 6, HBD 2, PSA 113.4, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CS)C(N)=O)cc1
InChIKey: ZUNOWJGLJRIHCF-DLXWRWKMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 912.09, ALogP -0.14, HBA 11, HBD 12, PSA 324.53, QED 0.03
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: WXWAPGNHECFJAW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 667.72, ALogP 3.04, HBA 9, HBD 6, PSA 208.9, QED 0.08
Compound (SMILES): CCCCCC[C@](C)(CO)Nc1nc(N)nc2cccnc12
InChIKey: VUMLYPPIWBKCFP-MRXNPFEDSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.41, ALogP 2.74, HBA 6, HBD 3, PSA 96.95, QED 0.65
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCNCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: PDHOGOAIZVGCIX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.3, ALogP 2.59, HBA 4, HBD 2, PSA 63.13, QED 0.8
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3ncncc3C2=O)c1)c1cccs1
InChIKey: KYQUYMHBNNIIFU-IBGZPJMESA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 423.54, ALogP 3.36, HBA 7, HBD 1, PSA 70.59, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC2)[C@@H](O)[C@H]1O
InChIKey: WESLZQQBTJAEIN-IDTAVKCVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 320.35, ALogP -0.88, HBA 9, HBD 3, PSA 122.55, QED 0.67
Compound (SMILES): Cn1cc2cc(-c3cnc(Nc4cnc(C#N)cn4)cc3NC[C@H]3CNCCO3)ccc2n1
InChIKey: ICXIWZZELJHOKA-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 441.5, ALogP 2.44, HBA 10, HBD 3, PSA 125.6, QED 0.41