lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCCC(C(=O)NC2=NN(c3ccc(Cl)c(Cl)c3)CC2)N1
InChIKey: JIWNQQOVEWCUFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.23, ALogP 2.3, HBA 4, HBD 2, PSA 73.8, QED 0.86
Compound (SMILES): C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1[C@H](CO)C(=O)OC
InChIKey: JGKCGXVOATXMRM-LZLXCTOHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 354.45, ALogP 2.67, HBA 4, HBD 2, PSA 65.56, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1c(C(F)(F)F)nnn1Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIKey: QZZOFTJTQPLAMM-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 486.37, ALogP 4.55, HBA 5, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc3ccccc3cc12
InChIKey: GGLNTATUACUZKI-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.56, ALogP 6.24, HBA 4, HBD 1, PSA 41.05, QED 0.25
Compound (SMILES): CCNCCOc1cc(COc2ccccc2)on1.Cl
InChIKey: LEEUCLXUYDDFEC-UHFFFAOYSA-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 262.31, ALogP 2.24, HBA 5, HBD 1, PSA 56.52, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: COVOFUSTFFLTKA-XSFVSMFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 323.4, ALogP 3.68, HBA 4, HBD 0, PSA 58.74, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: LFTYQFMVAKLCRH-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 398.49, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: CTGIWUICWUEGJN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using p53 (379 to 382 residues) conjugated to AMC as substrate incubated for 45 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.3, ALogP 4.43, HBA 3, HBD 1, PSA 54.98, QED 0.72
Compound (SMILES): Nc1ncc(-c2ccc3ncsc3c2)cc1-c1cc(F)c(O)c(F)c1
InChIKey: QUGCQIPMQMLYFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of full length wild-type VRK1 (unknown origin) expressed in insect cells using ULight-Histone 3-Thr3 peptide as substrate incubated for 30 mins followed by substrate addition further incubated for 75 mins by fluorescence based assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 355.37, ALogP 4.59, HBA 5, HBD 2, PSA 72.03, QED 0.55
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc2c(=O)n1O
InChIKey: DQUAWQZHIRUXSR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherichia coli using 32P-labeled template 31Trna RNA and DNA oligonucleotide 21P
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.33, ALogP 0.73, HBA 6, HBD 3, PSA 121.26, QED 0.61
Compound (SMILES): N#CN1C[C@H]2OCCN(c3cccc(-c4ccccc4)n3)[C@H]2C1
InChIKey: KFIIQNCQDKTTBK-DLBZAZTESA-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 306.37, ALogP 2.12, HBA 5, HBD 0, PSA 52.39, QED 0.8
Compound (SMILES): N#Cc1ccc(Nc2nc(Oc3ccc(-c4ccc(C#N)c(Cl)c4)cc3Cl)c3sccc3n2)cc1
InChIKey: YXBIKCUVUPTBKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye based spectrofluorometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.4, ALogP 7.94, HBA 7, HBD 1, PSA 94.62, QED 0.26
Compound (SMILES): O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O
InChIKey: YTUFHOKUFOQRDF-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR triple T790M/L858R/C797S mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in cell growth incubated for 72 hrs in presence of 1 ug/ml Cetuximab by celltiter-glo luminescent cell viability assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.4, ALogP 3.32, HBA 5, HBD 2, PSA 82.53, QED 0.72
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)c(C4CC4)cc3[nH]c2=O)ncc1C#N
InChIKey: IQGRWPVZOSEPGO-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.85, ALogP 3.9, HBA 6, HBD 2, PSA 103.69, QED 0.68
Compound (SMILES): CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIKey: JMOICMKHKRSDKZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 511.67, ALogP 6.84, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(OC)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NCDRCVIENURMRZ-KHYDEXNFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.42, ALogP 0.53, HBA 11, HBD 4, PSA 165.12, QED 0.38
Compound (SMILES): COc1cc(OCc2ccccc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PEKGYVZFDTYQAI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 421.48, ALogP 5.11, HBA 8, HBD 0, PSA 71.02, QED 0.38
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(OC(F)F)nc4)CC3)n[nH]c2N1
InChIKey: PAFRPTJPDHTSOV-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.36, ALogP 2.88, HBA 6, HBD 3, PSA 103.37, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
InChIKey: GRXIJBGWDJVGDO-OGJFBFLHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 845.24, ALogP 9.59, HBA 6, HBD 3, PSA 116.17, QED 0.18
Compound (SMILES): C#CCN(Cc1ccc(Br)cc1)CC1CC1
InChIKey: UMDQYWRJNOWNDJ-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 278.19, ALogP 3.29, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ncc(-c2ccn3ncc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)c3n2)cn1
InChIKey: DUHRWVMGYDCAIT-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 436.5, ALogP 2.18, HBA 8, HBD 0, PSA 102.58, QED 0.48
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(Cl)cc12
InChIKey: VJPJWNIYTXLISE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 245.71, ALogP 3.7, HBA 2, HBD 1, PSA 33.61, QED 0.73
Compound (SMILES): Nc1nc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZJHRZQQMZWMFRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 597.5 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.94, ALogP 0.78, HBA 8, HBD 5, PSA 170.05, QED 0.28
Compound (SMILES): CCNC(=O)c1[nH]c2c(C#N)cnn2c(=O)c1CC
InChIKey: XMVUYJDJSPCYKV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 259.27, ALogP 0.21, HBA 5, HBD 2, PSA 103.05, QED 0.82
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ccc2Cl)c1
InChIKey: KGPIUEMTCZJTDW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.93, ALogP 5.23, HBA 6, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: VVGGNXLGVDHLHL-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 424.53, ALogP 4.24, HBA 6, HBD 2, PSA 87.46, QED 0.62
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-TVLSYWAUSA-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 = 1712 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2842.4
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BJWRURJYDNSRGJ-BSMJNOLSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1565.73
Compound (SMILES): O=S1(=O)CC(c2ccc(F)cc2)c2c(C3CC3)nn(-c3ccccc3F)c2O1
InChIKey: BPSCNTHGMCIERI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 402.42, ALogP 3.88, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): CC(C)(NC(=O)c1cc2ccccc2n1CCCCCO)c1ccccc1
InChIKey: KWGNXUTYQORRHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 364.49, ALogP 4.47, HBA 3, HBD 2, PSA 54.26, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIKey: FIJHLQUEDUYOLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 492.61, ALogP 3.58, HBA 8, HBD 1, PSA 111.45, QED 0.53
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: VFIRBTJENUGSDT-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.07, ALogP 5.6, HBA 7, HBD 1, PSA 91.56, QED 0.31
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3nc(C(F)(F)F)cs3)c1=O)COC2
InChIKey: YSXVOIJEAUPIBJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 419.34, ALogP 0.92, HBA 8, HBD 3, PSA 130.75, QED 0.66
Compound (SMILES): C[C@H]1CO[C@H](c2ccc(N)nc2)CN1CCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: QFHMBWDXZWRJJD-KKSFZXQISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 410.52, ALogP 3.17, HBA 6, HBD 2, PSA 89.71, QED 0.68
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccnc1
InChIKey: ZEJGBMJTWGELMY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 297.34, ALogP 1.55, HBA 7, HBD 2, PSA 119.61, QED 0.82
Compound (SMILES): O=C(Nc1ccc2nccnc2c1N1CCC(Oc2ccc(F)cc2F)CC1)c1ccccn1
InChIKey: CTCXIPOVRQJCNC-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 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.47, ALogP 4.6, HBA 6, HBD 1, PSA 80.24, QED 0.47
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(OCCOc3ccccc3)cc2o1
InChIKey: BODVSJKTFIFQMD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 311.34, ALogP 2.71, HBA 5, HBD 1, PSA 74.69, QED 0.71
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc12
InChIKey: ZRIRLWBZGKNIFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 492.48, ALogP 3.13, HBA 7, HBD 0, PSA 88.65, QED 0.41
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(C(F)(F)F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: JJTJZAROTNIJSJ-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 449.39, ALogP 2.58, HBA 5, HBD 2, PSA 96.97, QED 0.75
Compound (SMILES): O=C1OC(O)C(/C=C/c2ccccc2)=C1F
InChIKey: ZFRLTHINIRACPK-VOTSOKGWSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom phospholipase A2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 220.2, ALogP 1.8, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIKey: MVZYIPCJBOOBGD-GOSISDBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 452.96, ALogP 5.96, HBA 5, HBD 1, PSA 72.31, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1OC
InChIKey: PHYAZRSXCWMTCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 376.46, ALogP 4.78, HBA 4, HBD 2, PSA 59.42, QED 0.43
Compound (SMILES): CN(C)Cc1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O
InChIKey: QEMBAUOTJNSDTQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 323.33, ALogP 2.13, HBA 5, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): C=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC
InChIKey: DGNUTXYYIDBLRV-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 301.37, ALogP 3.72, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(CNC(=O)c3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: LUDBUNFYCFJHHY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 452.54, ALogP 2.83, HBA 7, HBD 2, PSA 114.62, QED 0.58
Compound (SMILES): Cc1nn(C)cc1-c1ccn2c(C(=O)N(C)[C@@H]3CCN(C#N)C3)cnc2c1
InChIKey: ORCWNWGCFVDWFE-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 363.43, ALogP 1.67, HBA 7, HBD 0, PSA 82.46, QED 0.66
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc3ccccc23)s1
InChIKey: OEQAIWGPRVSJAU-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.41, ALogP 3.19, HBA 4, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): Cc1nc(-c2ccc(OCc3ccc(Br)cc3)c(C#N)c2)[nH]c(=O)c1C(=O)O
InChIKey: BWMSLKARNXFVHK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 185.4 nM (pChEMBL 6.730000019073486)
Descriptors: MW 440.25, ALogP 3.66, HBA 5, HBD 2, PSA 116.07, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: QJKKKFYLHKLADL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 372.39, ALogP 2.25, HBA 7, HBD 2, PSA 107.31, QED 0.53
Compound (SMILES): CN1CCN(C#N)C[C@@H]1C(=O)Nc1ncc(-c2ccccc2)s1
InChIKey: FHSYRRUBKHEBKY-CYBMUJFWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.41, ALogP 1.85, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccnc(C)c4)s3)nc(C)n2)CC1.Cl
InChIKey: ACHMTQBTMFXRRX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.54, ALogP 3.5, HBA 8, HBD 1, PSA 70.07, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cc(F)c(F)c(F)c1
InChIKey: TZVJWNUEXGOQIO-YJBOKZPZSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 510.49, ALogP 2.25, HBA 9, HBD 2, PSA 113.35, QED 0.43
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: VZWQQUNZSFNVNF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.59, ALogP 3.85, HBA 7, HBD 0, PSA 62.97, QED 0.36
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1
InChIKey: DXPZLYDUMUHVRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.59, ALogP 6.89, HBA 4, HBD 2, PSA 70.67, QED 0.22
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1cccc(OS(N)(=O)=O)c1
InChIKey: DHDFHJSTIPECRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 8174.1 nM (pChEMBL 5.090000152587891)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)N(C2CC2)C(C(=O)NCc2ccccc2)c2ncc(C)cn2)cc1
InChIKey: ZMLWDTSYBVZHLZ-CCEZHUSRSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 31840 nM (pChEMBL 4.5)
Descriptors: MW 468.56, ALogP 3.88, HBA 5, HBD 1, PSA 92.26, QED 0.38
Compound (SMILES): N#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CCO)nn12
InChIKey: AIQZOKCURJAIIL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incubated for 1 hr by HTRF analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 348.34, ALogP 2.26, HBA 7, HBD 1, PSA 92.03, QED 0.61
Compound (SMILES): COc1ccc(CCNc2c(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)nc3ccccn23)cc1OC
InChIKey: ACFFKSJIZNMPRF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 553.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 566.68, ALogP 6.17, HBA 8, HBD 1, PSA 86.86, QED 0.23
Compound (SMILES): O=C(c1cn2ccccc2n1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: NNTCPFZAMQJXKS-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 9.71 nM (pChEMBL 8.010000228881836)
Descriptors: MW 373.38, ALogP 4.37, HBA 3, HBD 0, PSA 37.61, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1
InChIKey: DNLAOLAJDRXNTB-WMZOPIPTSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.5, ALogP 2.12, HBA 9, HBD 2, PSA 113.35, QED 0.57
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(Cl)nc3)c(O)cc2Br)C1=O
InChIKey: DQSSCCHGXLBPMP-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.71, ALogP 3.84, HBA 7, HBD 1, PSA 92.62, QED 0.55
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1cccc(F)c1
InChIKey: ILPCNFQONRTMBO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-SRC expressed in mouse NIH/3T3 cells assessed as inhibition of cell growth in presence of 1.5% FCS by BrdU incorporation assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 449.53, ALogP 3.46, HBA 5, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): O=C(C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)N1CCCC1
InChIKey: VWGXLGSVGWVXOJ-QVJDATKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.52, ALogP 2, HBA 6, HBD 3, PSA 93.47, QED 0.67
Compound (SMILES): C(=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccccc1
InChIKey: CZGWXYLLXFDESJ-HMMYKYKNSA-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 368.44, ALogP 1.6, HBA 8, HBD 1, PSA 75.11, QED 0.63
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3CCOCC3)ccc2n1
InChIKey: DVJFJLGTSVPZRY-CQSZACIVSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 415.46, ALogP 6.02, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): CN(C)C(=O)Cn1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)cn1
InChIKey: NWZJYRZMQXRSDJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 176.6 nM (pChEMBL 6.75)
Descriptors: MW 452.46, ALogP 2.98, HBA 8, HBD 3, PSA 120.83, QED 0.37
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](N)[C@@H]1CC(CCCCCCCCCC(=O)OC)=C2c1ccccc1
InChIKey: UJNJJWSASAHDOB-NGCAANIMSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Displacement of 6N-FAM from SF1 LBD (218 to 461 residues) (unknown origin) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence polarization assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 485.71, ALogP 7.96, HBA 3, HBD 1, PSA 52.32, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)[nH]n2)cc1
InChIKey: QSJRPZPKPLRWRY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.33, ALogP 7, HBA 2, HBD 3, PSA 69.81, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NCC#N)ccc1Cl
InChIKey: OCEZVHNNOMRPED-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.75, ALogP 1.53, HBA 4, HBD 1, PSA 73.2, QED 0.84
Compound (SMILES): CC(C)c1cc(N2CC(N)C2)nc(N)n1
InChIKey: AKMCDNOSDOZEAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 207.28, ALogP 0.33, HBA 5, HBD 2, PSA 81.06, QED 0.73
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCNCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIKey: ZNXHQGLZPSUMSL-QRBWNZBVSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 552.05, ALogP 0.75, HBA 9, HBD 5, PSA 148.43, QED 0.21
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cc(C)cc(C)c3)cc2)nc2ccccc21
InChIKey: USQNQNBLFOCFDO-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 412.54, ALogP 6.1, HBA 3, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: RIGYZBIHNQNPLQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 387.52, ALogP 2.14, HBA 5, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): CC(C)CCCc1ccc2cc(C(=O)O)ccc2c1
InChIKey: ZQLORCYRMVILSV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Positive allosteric modulation of GluN2D receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 256.34, ALogP 4.52, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1
InChIKey: BJRYAHLILVEGFU-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of His-tagged DUSP1 catalytic domain (152 to 323 residues) (unknown origin) using DiFMUP as substrate incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 421.91, ALogP 5.58, HBA 4, HBD 2, PSA 67.16, QED 0.42
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC(c1ccc(C(F)(F)F)nc1)N3
InChIKey: VSGUVLRZXLNZOP-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 448.36, ALogP 2.1, HBA 7, HBD 4, PSA 133.55, QED 0.48
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)CNCC12C(c1ccc(Cl)cc1)C(Cc1c[nH]c3ccccc13)NC21c2ccccc2C2N=c3ccccc3=NC21
InChIKey: BHAJCDIAFAGIHZ-XHLNEMQHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 720.7, ALogP 7.29, HBA 5, HBD 3, PSA 81.64, QED 0.17
Compound (SMILES): COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCCOCCOCCOCCCN)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: MZRVRYCTWNCPRS-KGRMCURPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 590.72, ALogP 0.76, HBA 11, HBD 3, PSA 146.33, QED 0.18
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: OTMNQJMIBVCPAD-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccccc2OC)c1
InChIKey: FGYUJJSPZJIFGH-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.84, ALogP 4.1, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(CO)cc1)nn2CC(Cl)c1ccccc1
InChIKey: BYWUIYIFSMRUSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of recombinant full length N-terminal His6 tagged human FYN expressed in baculovirus infected sf21 cells using KVEKIGEGTYGVVYK as substrate in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.85, ALogP 3.55, HBA 6, HBD 2, PSA 89.85, QED 0.52
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1nnc(C(F)(F)F)s1
InChIKey: LRISNKRSUOODCM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 331.32, ALogP 3.35, HBA 5, HBD 1, PSA 64.11, QED 0.82
Compound (SMILES): O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIKey: ATQAGKAMBISZQM-HNNXBMFYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.39, ALogP 2.36, HBA 4, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCOc1ccc3c(c1)oc(=O)c1ccccc13)CC2
InChIKey: BPLALYGKXIMETG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.57, ALogP 5.57, HBA 6, HBD 0, PSA 61.14, QED 0.18
Compound (SMILES): Cc1cccc(CC2(COc3cccnc3)CCCNC2)c1
InChIKey: LPVQFQGWMJKPEU-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 12.42 nM (pChEMBL 7.909999847412109)
Descriptors: MW 296.41, ALogP 3.38, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CC1=C(/C=C/C(=C/C=C/C(C)=C/CN)C(C)(C)C)C(C)(C)CCC1
InChIKey: XTZZGHYFTHNMPO-CHBWLPFHSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production pre-incubated at room temperature for 5 mins before all-trans-retinol addition and further incubated for 15 mins to 2 hrs in presence of CRALBP by normal phase HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.56, ALogP 6.5, HBA 1, HBD 1, PSA 26.02, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3c(=O)ccoc3c2)cc(NC(=O)c2ccc(N(C)C)cc2)c1C
InChIKey: UJORVBJPDZASIQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 3951 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.54, ALogP 4.75, HBA 6, HBD 2, PSA 100.88, QED 0.39
Compound (SMILES): Nc1ccc(-n2cnc(Cl)c2Cl)cc1
InChIKey: BPNGSEJDRLWEPM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 103000 nM (pChEMBL 3.990000009536743)
Descriptors: MW 228.08, ALogP 2.76, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): N#CN1CCOC(C(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIKey: UWWNACHRAHSQSE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.3, ALogP 2.48, HBA 6, HBD 1, PSA 91.39, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CSCC3)CC1
InChIKey: PBMBCYUKPBTOQE-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 358.47, ALogP 1.89, HBA 6, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCNC(=O)CCCCCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
InChIKey: HXUGFTSAFCNATL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after 120 mins by scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1312.68
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2cc(F)ccc2Cl)ccc1OCC1CCOCC1
InChIKey: UULVRGSDALEWRV-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 456.92, ALogP 3.11, HBA 5, HBD 2, PSA 107.72, QED 0.67