lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(/C=C/c2nc(NCCCN(C)C)c3ccccc3n2)cc1
InChIKey: SGDKMFKXZZTJOU-NTCAYCPXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 374.53, ALogP 5.29, HBA 4, HBD 1, PSA 41.05, QED 0.54
Compound (SMILES): O=C1Nc2cccc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: ITFXLHSJWDBGLD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 368.41, ALogP 2.28, HBA 4, HBD 2, PSA 78.09, QED 0.81
Compound (SMILES): SC(C[SeH])COCc1ccccc1
InChIKey: DQLOINPYAUHFCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 261.25
Compound (SMILES): C[N+](C)(C)NC(=O)CCC(=O)[O-]
InChIKey: KROAGZBLPYISKS-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.2, ALogP -1.75, HBA 3, HBD 1, PSA 69.23, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: HXSDXTTXERGKKH-BCAOEVRMSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of (2S,8S,11S,14S)-2-(4-aminobutyl)-14-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-11-(hydroxymethyl)-4,7,10,13,16,32-hexaoxo-36-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-19,22,25,28-tetraoxa-3,6,9,12,15,31-hexaazahexatriacontan-1-oic acid binding to human Hsp72 SBD expressed in Escherichia coli BL21 (DE3) by Western blot analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 808.94, ALogP -4.58, HBA 13, HBD 15, PSA 392.32, QED 0.02
Compound (SMILES): Nc1nc(N)c2nc(Nc3cccc4ccccc34)ccc2n1
InChIKey: FHBOOUWZNSGYJQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate
Measurement: IC50 = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.34, ALogP 3.09, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): COc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1.Cl
InChIKey: JSXKPVFYJJKPCX-YDALLXLXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 304.35, ALogP 2.39, HBA 6, HBD 1, PSA 65.75, QED 0.85
Compound (SMILES): O=c1cc(NCCc2ccccc2F)[nH]c(=O)[nH]1
InChIKey: ZIUVZHVNARUGKQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 249.25, ALogP 0.86, HBA 3, HBD 3, PSA 77.75, QED 0.75
Compound (SMILES): O=C1NS(=O)(=O)c2cccc3c2N1CC3
InChIKey: MIKKSTQXSZURNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6857 nM (pChEMBL 5.159999847412109)
Descriptors: MW 224.24, ALogP 0.46, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): COCCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: XLCKAWPROVLSJX-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of 6xHis-tagged recombinant human DDAH1 expressed in Escherichia coli BL21 cells using NMMA as substrate measured after 30 mins by colder reagent based microplate reader assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 217.27, ALogP -0.22, HBA 4, HBD 4, PSA 108.43, QED 0.26
Compound (SMILES): CCCc1ccc(C(=O)C2CCN(C(=O)c3cccc(O)c3)CC2)cc1
InChIKey: QKKJOHGHDJEBBB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 351.45, ALogP 4.08, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: GULUISQBUHLVGK-MBYPEZBOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2627.04
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: NDLJKFQMVDRTNC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.3, ALogP 2.95, HBA 6, HBD 1, PSA 100.77, QED 0.52
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2nc(C(=O)O)co2)cc1
InChIKey: SCZCTYREODBPFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expressed in baculovirus infected sf9 insect cells measured for 1 hr in presence of fluorescein conjugate tracer by competitive fluorescence polarization assay
Measurement: Kd = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.45, ALogP 1.68, HBA 11, HBD 5, PSA 221.35, QED 0.26
Compound (SMILES): CC(C)N1Cc2cc(c(F)cc2F)OCCCNC(=O)c2cnn3ccc1nc23
InChIKey: QGGXHLDONRQJQK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TRKA expressed in U2OS cells using Poly(Glu:Tyr) as substrate after 30 mins by scintillation counting assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 401.42, ALogP 2.93, HBA 6, HBD 1, PSA 71.76, QED 0.68
Compound (SMILES): O=C(O)c1ccc(-c2cn(-c3ccc(O)cc3)nn2)cc1
InChIKey: DIYKMEHQNFDEGG-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 281.27, ALogP 2.34, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CCC(F)(F)c1cccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3)N=C2C)c1
InChIKey: QZWANEJKOYSHCS-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS analysis
Measurement: IC50 = 0.4626 nM (pChEMBL 9.34000015258789)
Descriptors: MW 401.41, ALogP 4.17, HBA 4, HBD 1, PSA 71, QED 0.74
Compound (SMILES): O=C(/C=C1\NC(=O)c2ccccc21)NCCCCCC(=O)NO
InChIKey: RUMBZHMQOHZVCH-RAXLEYEMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 317.35, ALogP 0.95, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): O=C(CNC(=O)c1ccc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12
InChIKey: BILCRGXQTWMEHO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 437.5, ALogP 3.8, HBA 3, HBD 4, PSA 102.67, QED 0.31
Compound (SMILES): COc1cccc(-c2ccn3nc(NC(=O)c4cccc(Cl)c4)nc3c2)c1
InChIKey: YAZHMHGXNGPBSP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.82, ALogP 4.31, HBA 5, HBD 1, PSA 68.52, QED 0.57
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCOC(=O)CCCCC(=O)OC(C)(C)C)cc1
InChIKey: GAURHABHFAUGKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R in HEK293 cell membranes after 60 mins liquid scintillation analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 681.66, ALogP 7.47, HBA 8, HBD 1, PSA 102.76, QED 0.13
Compound (SMILES): Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)c(F)c4)no3)cc12
InChIKey: WGPGONBALWALNL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 352.32, ALogP 4.6, HBA 5, HBD 1, PSA 89.36, QED 0.58
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2C(C)CCCC2C)cc1
InChIKey: HVBQQFJIXGEUPB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta2 scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 317.52, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): C#Cc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC
InChIKey: DQFUMULBYZOVQE-LEWJYISDSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.5, ALogP 4.53, HBA 3, HBD 0, PSA 41.9, QED 0.44
Compound (SMILES): C=C(C)[C@@H]1OC(C)(C)O[C@H]1C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: BNYNGFKIIHDIHN-YVGIYQAHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 512.78, ALogP 7.4, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): c1cc(-c2ccc3cn[nH]c3c2)c2cc[nH]c2c1
InChIKey: NTRGGWDIDVNWMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 233.27, ALogP 3.71, HBA 1, HBD 2, PSA 44.47, QED 0.52
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccs3)n2)cc1
InChIKey: ADXCTYKCGLBHHD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 412.56, ALogP 4.95, HBA 7, HBD 0, PSA 69.9, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](c3ccsc3)Nc3c(ccc4c3CCCC4)[C@H]21
InChIKey: QXEBBPGCVMMMOF-TUNNFDKTSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) by AlphaScreen assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 410.58, ALogP 6.09, HBA 4, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCC(=O)N(C)C
InChIKey: NLRHUKKESNCOSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.54, ALogP 4.72, HBA 7, HBD 1, PSA 107.06, QED 0.32
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CO
InChIKey: STCQWJWPFHTPMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.8, ALogP 3.5, HBA 6, HBD 3, PSA 96.37, QED 0.6
Compound (SMILES): CN[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccccc3)cc2)C1
InChIKey: GDOWXFABPSLBBW-OAQYLSRUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 471.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.57, QED 0.44
Compound (SMILES): Cc1cc2c(cc1-c1cc3cc(C(=O)O)c(=O)oc3cc1O)C(C)(C)CCC2(C)C
InChIKey: UYPOSIGCFZMVDD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant using SRC1 as coactivator peptide by isothermal titration calorimetry analysis
Measurement: Kd = 13230 nM (pChEMBL 4.880000114440918)
Descriptors: MW 406.48, ALogP 5.52, HBA 4, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: YIUSVSPYCXFTHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin)
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 619.62, ALogP 7.05, HBA 6, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)cc1Cl
InChIKey: WRIADDAXKNZKFW-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.95, ALogP 5.67, HBA 5, HBD 2, PSA 77.41, QED 0.37
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3cccnc3)CC2)CC1)c1cc(C2CC2)on1
InChIKey: CYGRBZKMCNVJHL-XGAFWQRZSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 501.65, ALogP 2.82, HBA 7, HBD 2, PSA 117.43, QED 0.54
Compound (SMILES): COc1cc(Nc2ccc3ncc(-c4cnn(C)c4)nc3c2)cc(OC)c1
InChIKey: BHFGEPMLMSSSSI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type His-tagged human FGFR3 (455 to 763 residues) expressed in Sf9 insect cells by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.41, ALogP 3.79, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): O=C(NO)[C@H]1[C@H](O)[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCSCC3)cc2)cc1
InChIKey: NGRVZPMILRJIBG-DNVJHFABSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 0.69, HBA 7, HBD 4, PSA 113.34, QED 0.29
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCN4CCCCC4)CCCC5)n3)cc2F)cn1
InChIKey: HFTAKVMICDACAT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 505.67, ALogP 5.75, HBA 8, HBD 1, PSA 63.8, QED 0.35
Compound (SMILES): Cc1cc(-c2cccc(NC(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)c2)ccn1
InChIKey: HYNKWSOOZFQERY-MJGOQNOKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 347.42, ALogP 3.08, HBA 4, HBD 1, PSA 72.26, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(-c4ccc(C)cc4)nn3)cc2)cn1
InChIKey: NUWGRQLPQIXMCW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 96.17 nM (pChEMBL 7.019999980926514)
Descriptors: MW 356.43, ALogP 4.37, HBA 5, HBD 0, PSA 52.83, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C)o2)C2=C(CCCC2=O)N1
InChIKey: YBENFJDXFJLIHT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.46, ALogP 4.5, HBA 4, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3cc(C)c(N(C)CCO)cc23)CC1
InChIKey: MBJDJOWCPZTZGV-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 446.6, ALogP 4.64, HBA 6, HBD 1, PSA 61.72, QED 0.57
Compound (SMILES): C[C@@H](COc1ccc(C2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1)N1CC[C@@H](CF)C1
InChIKey: DUFIEKMCEJYFLP-XYITUZTBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 517.6, ALogP 5.98, HBA 6, HBD 2, PSA 71.39, QED 0.42
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(Br)cc1
InChIKey: ZXDCZNWXQFSKGR-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.2, ALogP 3.52, HBA 6, HBD 1, PSA 86.48, QED 0.72
Compound (SMILES): Nc1nc(NCc2ccc(Oc3ccccc3)cc2)nc(-c2c(F)cccc2CO)n1
InChIKey: KKHDNAZPEMYUNO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in HTLA cells assessed as stimulation of beta-arrestin recruitment incubated for 16 to 20 hrs by bright-glo luminescence assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.44, ALogP 4.16, HBA 7, HBD 3, PSA 106.18, QED 0.41
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NN(CCCO)CCCO)cc1.O=C(O)C(F)(F)F
InChIKey: PAERSDSKZHRDHY-UEIGIMKUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.61, ALogP 2.92, HBA 5, HBD 5, PSA 100.62, QED 0.14
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCOc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: HJJWXJOEMIIGPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.29, ALogP 1.64, HBA 8, HBD 0, PSA 74.29, QED 0.64
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCc1ncccn1
InChIKey: CEVAEZHECHOOBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 517.98, ALogP 3.69, HBA 10, HBD 1, PSA 120.96, QED 0.34
Compound (SMILES): O=C(CCc1ccccc1)c1ccc2ccccc2c1O
InChIKey: IEJLFNSOJSFHJF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 151.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.33, ALogP 4.36, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3=CCC(C(=O)N4CCN(C)CC4)CC3)ccc2n1
InChIKey: MGMZTISWQBPHKL-LCQOSCCDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 537.63, ALogP 6.09, HBA 5, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: RUTOPMZHFAIASA-MPPKQBIMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2543.88
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Nc2nc(-c3ccncc3)nc3cnccc23)C1
InChIKey: FKNHFSIQSCWSDP-BETUJISGSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 335.37, ALogP 2.45, HBA 7, HBD 1, PSA 89.89, QED 0.73
Compound (SMILES): O=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccc(F)cc1C(F)(F)F
InChIKey: PPGTXNCAMZXQKT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 404.75, ALogP 2.43, HBA 4, HBD 1, PSA 69.3, QED 0.8
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2NC(=O)c2ccccc2)C1
InChIKey: VKISUMDCJYMHSN-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.44, ALogP 1.88, HBA 4, HBD 3, PSA 64.6, QED 0.75
Compound (SMILES): CCCCNC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: QKWCZSGLFMPQJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 311.43, ALogP 3.27, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): CCC(=O)Nc1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1
InChIKey: KAXUPURMNRNUOG-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 0 mins by [gamma-32P]-ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 3.9, HBA 7, HBD 5, PSA 147.05, QED 0.28
Compound (SMILES): CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1
InChIKey: KZUVKSRLOQJMKQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 529.8, ALogP 3.07, HBA 8, HBD 2, PSA 128.22, QED 0.38
Compound (SMILES): Nc1nc(-c2ccccn2)nc(Cl)c1Cc1ccccc1F
InChIKey: ZIKDJSQCEMWHGM-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.75, ALogP 3.5, HBA 4, HBD 1, PSA 64.69, QED 0.75
Compound (SMILES): CNC(=O)c1cn2c(c(O)c1=O)C(=O)N(CCOC)C[C@@H]2C(c1ccccc1)c1ccccc1
InChIKey: SZDVFSCEDSOKAQ-HXUWFJFHSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.52, ALogP 2.39, HBA 6, HBD 2, PSA 100.87, QED 0.56
Compound (SMILES): O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncc1)c2=O
InChIKey: WHDVHWQDQBHJEN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF4E-derived peptide as substrate in presence of ATP at km concentration by ADP-Glo assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 344.8, ALogP 3, HBA 5, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): O=C(O)c1ccc(OCc2ccccc2-c2ccccc2)cc1
InChIKey: FRQJVMAPNAZJSO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.35, ALogP 4.63, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: VQBWKCUMPIMBDA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): CCNC(=O)c1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCC)cc23)c1
InChIKey: SUJXXOOOVXHZNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 486.57, ALogP 4.44, HBA 5, HBD 3, PSA 105.22, QED 0.36
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIKey: NPVIZNDIVDZUQT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 468.56, ALogP 4.19, HBA 9, HBD 2, PSA 110.51, QED 0.31
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(S(C)(=O)=O)ccc1N1CCN(C(=O)c2ccc(F)cc2C)CC1
InChIKey: GIKIVZWLOXRDGG-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 526.59, ALogP 3.16, HBA 7, HBD 1, PSA 108.91, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: XNDFVIYIHRJTIW-JSWGYPORSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 4213.02
Compound (SMILES): Cn1ncc2cc(-c3cnc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)c3)ccc21
InChIKey: KAZVRNMRUXHFSH-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 364.38, ALogP 2.06, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): O=C(/C=C/c1cnc2[nH]cc(-c3ccncc3)c2c1)NCc1ccncc1
InChIKey: ICJNSFYIUHQCNU-OWOJBTEDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 355.4, ALogP 3.35, HBA 4, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@H]4Oc5ccc(cc5)C[C@@H]5C(=O)NC(=O)[C@H]5C(=O)[C@@H]2[C@@H]43)[C@H]1C
InChIKey: UKJXAQYJWFBJPH-HUZMGXJZSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of human PTPsigma
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 527.71, ALogP 5.54, HBA 4, HBD 1, PSA 72.47, QED 0.27
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)[nH]1
InChIKey: QZUKFTRCZFYKET-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 447.54, ALogP 3, HBA 5, HBD 3, PSA 103.69, QED 0.52
Compound (SMILES): O=C(Nc1cccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccn1
InChIKey: UKMDLXMWNAOQJX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.43, ALogP 4.05, HBA 5, HBD 3, PSA 109.19, QED 0.34
Compound (SMILES): CC(C)c1c[nH]c2c(C#N)cnn2c1=O
InChIKey: RLKYOANLCHXMHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 202.22, ALogP 1.02, HBA 4, HBD 1, PSA 73.95, QED 0.75
Compound (SMILES): CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: VIYVSEMGWXQRLD-OCEACIFDSA-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 at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.47, ALogP 5.97, HBA 5, HBD 1, PSA 80.48, QED 0.45
Compound (SMILES): CCCCCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: GLVXQLYUWLSBEI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 1.15, HBA 3, HBD 3, PSA 94.82, QED 0.62
Compound (SMILES): COc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIKey: VDSMXTDMIJGCFT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 419.49, ALogP 5.37, HBA 6, HBD 1, PSA 72.82, QED 0.4
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: FAGKYJJZWJUACM-PZWNHFGNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1825 nM (pChEMBL 5.739999771118164)
Descriptors: MW 2842.4
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)n[nH]c2N1
InChIKey: IDNMXWNENIMXSG-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 583.49, ALogP 4.66, HBA 7, HBD 3, PSA 120.44, QED 0.3
Compound (SMILES): O=C(O)c1ccc(CNn2sc3ccccc3c2=O)cc1
InChIKey: NIGXEPCYSSNLSG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 277.7 nM (pChEMBL 6.559999942779541)
Descriptors: MW 300.34, ALogP 2.5, HBA 5, HBD 2, PSA 71.33, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(NCc2ccccc2)c2ccccc2)cc1
InChIKey: CCVHSBIZPZQCRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1705.9 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.41, ALogP 3.02, HBA 4, HBD 2, PSA 98.49, QED 0.59
Compound (SMILES): C#CCN1CCC(/C=C/c2ccc(C3CC3)cc2)CC1
InChIKey: ZXUYGLWTOBEVCF-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 20564.5 nM (pChEMBL 4.690000057220459)
Descriptors: MW 265.4, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ncc(-c2ccn3ncc(-c4ccc5c(c4)C(C)(CC4CC4)C(=O)N5)c3n2)cn1
InChIKey: BWZJQTMIXIJENC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 410.48, ALogP 4.17, HBA 6, HBD 1, PSA 85.07, QED 0.55
Compound (SMILES): CCCN(CCC)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: MICVLMYCAYTSLS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): Cc1c(-c2ccc3c(c2)CCN3c2nccc3occc23)n(C)c(=O)[nH]c1=O
InChIKey: RUVXSTRYCQUZGY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 374.4, ALogP 2.88, HBA 6, HBD 1, PSA 84.13, QED 0.58
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BACAQJKHRNQEMX-SYRZTMEOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 2873.44
Compound (SMILES): O=C(CCn1cccc1)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCn5cccc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: VSBGEXSGILMDII-BBRNPXLWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 967.23, ALogP 10.43, HBA 10, HBD 2, PSA 134.46, QED 0.09
Compound (SMILES): COCC(=O)N1CC=C(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4)nc(C)nc3cc2OC)CC1
InChIKey: RKDPFJOXDJYRPD-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.58, ALogP 4.47, HBA 7, HBD 2, PSA 96.81, QED 0.42
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCC1CC1
InChIKey: FDMJJBCNBJKMPB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Assay on TRPM8 Modulators: A test comparable with that previously described in the literature by Behrendt H. J. et al., Br. J. Pharmacol. 141, 2004, 737-745, is carried out. The agonisation or antagonisation of the receptor can be quantified by means of a Ca2+-sensitive dye (e.g. FURA, Fluo-4, etc.). Agonists on their own bring about an increase in the Ca2+-signal; antagonists in the presence of, for example, menthol bring about a reduction in the Ca2+-signal (in each case detected by means of the Fluo-4 dye, which due to the Ca2+ has other fluorescent properties).To begin with, in a manner known per se, in cell culture flasks a fresh culture of transformed HEK cells is prepared. The HEK293-TRPM8 test cells are removed using trypsin from the cell culture flasks and 40 000 cells/well are sown with 100 μl medium in 96-well plates (Greiner #655948 Poly-D-lysine coated). In order to induce the TRPM8 receptor the growth medium tetracycline is mixed in (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline). The next day the cells are charged with Fluo-4Am dye and the test is performed. The procedure is as follows:    Addition of 100 μl/well of dye solution Ca-4 Kit (RB 141, Molecular Devices) per 100 μl of medium (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline).    Incubation in the incubator for 30 minutes/37° C./5% CO2, 30 minutes/RT.    Preparation of the test substances (different concentrations in 200 μl HBSS buffer), and of positive controls (different concentrations of menthol or icilin or ionomycin in 200 μl HBSS buffer) and negative controls (just 200 μl of HBSS buffer).    Addition of the test substances in quantities of 50 μl/well and measurement of the change in fluorescence (e.g. in the FLIPR assay device, Molecular Devices or NovoStar, BMG) at 485 nm excitation, 520 nm emission, and evaluation of the effective strength of the various substances/concentrations and determination of the EC50 values.The test substances are used in triplicate in concentrations of between 0.1 and 200 μm in the assay. Normally the compounds are kept ready in DMSO solutions and diluted for the assay to a maximum DMSO concentration of 2%.
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 256.31, ALogP 2.37, HBA 5, HBD 1, PSA 59.93, QED 0.89
Compound (SMILES): CCC(=O)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: ZBVGKTFXWHTVKM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 353.47, ALogP 3.27, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): CSc1ccc(/C=C2/S/C(=N/c3ccc4oc(=O)ccc4c3)NC2=O)cc1
InChIKey: BJQFTULFEHYYFF-LICLKQGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 150.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.48, ALogP 4.41, HBA 6, HBD 1, PSA 71.67, QED 0.4
Compound (SMILES): Cn1c(Oc2ccc(-c3cccc(C#N)c3)cc2)cc(=O)n(O)c1=O
InChIKey: VFLGBJJUYMXJRP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.32, ALogP 2.12, HBA 7, HBD 1, PSA 97.25, QED 0.74