lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2CN1Cc1cc(F)cc(F)c1
InChIKey: ZXXLTAJEIQMHMD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.52, ALogP 4.03, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): Cc1ncnc(C)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cl
InChIKey: YOBUULBMQVJJLF-LYCTWNKOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 91.16 nM (pChEMBL 7.039999961853027)
Descriptors: MW 342.4, ALogP 3.67, HBA 5, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(N[C@@H]3CCNC3)c2)ncc1C(F)(F)F
InChIKey: OPHFNMPIZSFHMD-SECBINFHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 378.36, ALogP 2.32, HBA 8, HBD 4, PSA 110.58, QED 0.63
Compound (SMILES): CCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F
InChIKey: GKCRJVINJPUMCL-ZETCQYMHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full length PDE3A expressed in Sf9 cells measured after 60 mins by [3H]-cAMP Scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 302.25, ALogP 2.94, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(N[C@H]5CCc6ccccc65)ncc34)CC2)cc(C)n1
InChIKey: GAZFCMBOTHVCNP-HEWUYBSCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 564.73, ALogP 6.04, HBA 7, HBD 2, PSA 96.17, QED 0.31
Compound (SMILES): Cn1cc(-c2cc(-c3cc(Cl)cc(OCc4scnc4C(F)(F)F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]c1=O
InChIKey: CMYSAEAJENJTSK-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition Assay: The present invention provides a novel class of demethylase FTO inhibitors which inhibit FTO protein activity at very low concentration (typically IC50 values is below 30 μM).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 587.97, ALogP 4.66, HBA 9, HBD 1, PSA 111.87, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: KJJYWTBWCJTCNW-BWFYGAPHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 843.77, ALogP 3.53, HBA 6, HBD 7, PSA 201.3, QED 0.05
Compound (SMILES): CNC(=O)C(C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(OC)c(=O)n(C)c1
InChIKey: JFOJUZJCMAIXTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.54, ALogP 2.8, HBA 5, HBD 1, PSA 80.64, QED 0.58
Compound (SMILES): COc1cc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccsc3)cc2)ccc1C(N)=O
InChIKey: SDHPCCYYAHXPJV-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 500.62, ALogP 5.03, HBA 7, HBD 2, PSA 99.36, QED 0.35
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1CC(=N)N
InChIKey: KHKLRVUYCNWDFV-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 2016 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.37, ALogP 1.45, HBA 5, HBD 3, PSA 109.16, QED 0.49
Compound (SMILES): O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)[C@H]1[C@@H]2CN(C(=O)[C@@H]3CCCO3)C[C@@H]21
InChIKey: CLMOVEHHTGXAGG-ZOFXXKQRSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 410.48, ALogP 0.31, HBA 7, HBD 1, PSA 92.07, QED 0.78
Compound (SMILES): Cl.O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1n[nH]c2ccccc12
InChIKey: GSSMUVMDVOHBMO-AXAAGYIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncnc6[nH]ncc56)CC4)C3=O)c(=O)oc2c1
InChIKey: AAOLPMIKRRBAHR-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 544.62, ALogP 2.75, HBA 9, HBD 2, PSA 140.56, QED 0.27
Compound (SMILES): Cc1nccc(N2c3ccc(C4(NC(=O)c5ccc(F)cc5)CC4)cc3[C@@H]3CC[C@@H]32)n1
InChIKey: VCLZBRMKJHVJPG-FPOVZHCZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.48, ALogP 4.74, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): COC(=O)c1cc(COc2ccc(Cl)cc2Cl)on1
InChIKey: ZHURYBMCZBBJNS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.11, ALogP 3.35, HBA 5, HBD 0, PSA 61.56, QED 0.81
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FKCIIMYQSRTZNM-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human pyk2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 509.51, ALogP 3, HBA 8, HBD 3, PSA 129.21, QED 0.42
Compound (SMILES): CCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@H](C)C1
InChIKey: CCSYRVYORQUIJU-DYVFJYSZSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.36, ALogP 3.31, HBA 5, HBD 1, PSA 50.16, QED 0.83
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(Oc4ccccc4)c3)n2)c2nn[nH]c2n1
InChIKey: RADSQRCZOUIUKI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 397.44, ALogP 3.56, HBA 7, HBD 2, PSA 107.53, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)cc2)CC1
InChIKey: PTEAZMJTOCQRPT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): C[C@H](CCc1cn([C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)nn1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JAVOHSUERRODGN-TXGGOJPRSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells in presence of 20 % FBS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 897.32, ALogP 8.43, HBA 9, HBD 5, PSA 174.87, QED 0.13
Compound (SMILES): NC(=O)C1CN(C(=O)c2ccccc2)c2ccccc2O1
InChIKey: UTHZPLLTVZOHMS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 282.3, ALogP 1.58, HBA 3, HBD 1, PSA 72.63, QED 0.91
Compound (SMILES): Cc1cc(N)c2ccc(Cl)cc2n1
InChIKey: YYUQXDHWGQINPE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity incubated for 12 to 14 hrs by hybrid reporter gene assay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 192.65, ALogP 2.78, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: GFIIPWSSHMVXHK-WDSOQIARSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 399.58, ALogP 4.32, HBA 6, HBD 2, PSA 66.21, QED 0.76
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cc1F
InChIKey: IEUPKILJKQGEPS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 377.42, ALogP 3.61, HBA 4, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2
InChIKey: DCZOKUPYRTZAFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed as dissociation constant at 298.15 K by surface plasmon resonance assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 415.48, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCc3cc(Cl)ccc32)cc1
InChIKey: FAVFIULZDIDPMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 330.77, ALogP 2.94, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): Cc1cc(F)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: NENQUZKBDKDCRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CHO cells assessed as increase in receptor transcriptional activity incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 56940 nM (pChEMBL 4.25)
Descriptors: MW 297.33, ALogP 4.3, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(Br)cc2)nn1S(=O)(=O)Oc1ccccc1
InChIKey: BRNGPEPQEIASBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.26, ALogP 3.79, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): CC[C@@H](NC(=O)C12CC(F)(C1)C2)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: QUTOLCHGOMSFSM-QSNWTAMLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 403.45, ALogP 4.3, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): O=C(O)c1cc2cc(-c3cccc(F)c3)c(O)cc2oc1=O
InChIKey: YNHVOIWGKRJALR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 300.24, ALogP 3, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCNC(C)=O
InChIKey: MRWHUOOPUIAFSB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 277.32, ALogP 1.58, HBA 5, HBD 1, PSA 65.38, QED 0.87
Compound (SMILES): COC(=O)NC12CCC(n3cc(-c4cc(N)c(Cl)cc4F)c4c(N)ncnc43)(CC1)CC2
InChIKey: FJTQBVRKZLEDPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.93, ALogP 4.21, HBA 7, HBD 3, PSA 121.08, QED 0.51
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)nn(C)c3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: DBHZLVWJMDYRBG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His-tagged SRC (unknown origin) using poly(Glu, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.59, ALogP 1.7, HBA 11, HBD 3, PSA 124.33, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)(C)c1ccccc1
InChIKey: UGVJOXJEOKSABQ-JTQBTVDASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1543.84
Compound (SMILES): CN1CCN(C2CCc3c(c(-c4c[nH]nc4C(F)(F)F)nc4ccc5[nH]ncc5c34)C2)CC1
InChIKey: WKPBGKVKFLTKJT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.49, ALogP 3.62, HBA 5, HBD 2, PSA 76.73, QED 0.48
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1nc2cc(O)c(O)cc2s1
InChIKey: XNZHIVVUCSLUQJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 412.21, ALogP 3.56, HBA 5, HBD 3, PSA 82.45, QED 0.44
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c2[nH]1
InChIKey: BMPPFRFXVLJIEW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) mass spectrometry-based ultrafiltration assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.35, ALogP 3.67, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)o2)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1
InChIKey: NQLUEONWNDPITM-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 secretion: Jurkat T cells were seeded at a density of 0.5 to 1 million cells per well in RPMI medium. Test compounds from this invention were added to the cells at different concentrations. This was followed by the addition of PHA, a T cell mitogen after 10 minutes.The cells were then incubated for 20 to 24 hours in a CO2 incubator at 37° C. After incubation with the compounds, cells were centrifuged, collected the supernatant and processed for ELISA to quantitate the amount of IL-2 secreted. A commercial ELISA kit (R&D Systems, Inc. Minneapolis, Minn., USA) was used to estimate the IL-2 concentrations. Amount of IL-2 secreted by cells stimulated with PHA was considered as a 100% maximal signal and the decrease in amount of IL-2 secreted by cells treated with the test compounds was expressed as percent inhibition of the maximal signal. The dose response data was analyzed using 4-parametric sigmoidal dose response (variable slope) curve-fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 423.38, ALogP 3.34, HBA 7, HBD 1, PSA 102.91, QED 0.54
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(CCOC)c3n2)cc1
InChIKey: WUEJFDOJIBRVBJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 556.49, ALogP 5.88, HBA 8, HBD 1, PSA 81.51, QED 0.23
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2cc(OCCCN3CCCN(c4ccccn4)CC3)ccc2N1
InChIKey: YLEPKPGFWMXHHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n(C)n1
InChIKey: WPMGEVLWMIBBAQ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.42, ALogP 2.71, HBA 7, HBD 2, PSA 97.72, QED 0.54
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3CC4(CCN(c5ncccn5)CC4)NC3=O)c(=O)oc2c1
InChIKey: KOEPIKQODATHPU-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.61, ALogP 3.34, HBA 7, HBD 1, PSA 94.81, QED 0.51
Compound (SMILES): Cc1cccc(-c2oc(CCC(=O)O)nc2-c2ccccc2)c1
InChIKey: OMKXNRCKDSIDTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)NC12CC3CC(CC(O)(C3)C1)C2
InChIKey: FYWDMBNRXKYHAV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.52, ALogP 3.52, HBA 3, HBD 3, PSA 81.67, QED 0.73
Compound (SMILES): Cc1cccc(-c2cn(CCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1C
InChIKey: DWTUBGRVWIESMZ-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 511.62, ALogP 8.52, HBA 3, HBD 1, PSA 51.46, QED 0.23
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOc3cccc2c3)cc1OC
InChIKey: CIIGIQJIDFAGKZ-YGCWAPBFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 9088 nM (pChEMBL 5.039999961853027)
Descriptors: MW 701.86, ALogP 7.45, HBA 9, HBD 0, PSA 101.99, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
InChIKey: ODLOMFXYIDAXGX-QFEZKATASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 488.54, ALogP 5.75, HBA 6, HBD 1, PSA 91.29, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)c(C)c1
InChIKey: XWCBNLXORASGHM-QHCPKHFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of SF-tagged DPP4 (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 472.55, ALogP 2.46, HBA 5, HBD 2, PSA 108.47, QED 0.51
Compound (SMILES): COc1cccc(-c2cc3cc(C(=O)O)c(=O)oc3c3cc(C(=O)O)c(=O)oc23)c1
InChIKey: GMSQXARDKZODQS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): NC(=O)C1CN(Cc2ccc(-c3ccccc3)cc2)c2ccccc2O1
InChIKey: PBNNXRGWLODOHO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 344.41, ALogP 3.61, HBA 3, HBD 1, PSA 55.56, QED 0.79
Compound (SMILES): C[C@@H](C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1)C(=O)O
InChIKey: YZHKXNOTUMKJLP-KSSFIOAISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 541.49, ALogP 5.72, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(F)c(c1)-c1ccnc3ccc-2cc13
InChIKey: SQTOTPOPSLTYPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 540.58, ALogP 5.16, HBA 6, HBD 2, PSA 110.28, QED 0.3
Compound (SMILES): CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: CTBPOVCUKJQMEI-XJIZABAQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1184.39
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(OC(F)F)c3)ccc2O1
InChIKey: UZTBXPPLLTXTNE-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 557.49, ALogP 5.79, HBA 5, HBD 1, PSA 93.14, QED 0.35
Compound (SMILES): N#Cc1ccc(Nc2nccc(N(CCF)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: VCLRPWMDZWIKBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase K103N mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 470.46, ALogP 6.02, HBA 6, HBD 1, PSA 88.63, QED 0.36
Compound (SMILES): C#CCSc1nnc(-c2ccccc2)[nH]1
InChIKey: BOAHUXKIPLRPJN-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.28, ALogP 2.2, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CN(C)CCCC[C@@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CSCCNC(=O)[C@H](Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C1=O
InChIKey: FAQPVJFPFBSWKT-ITRLQRRMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1293.59
Compound (SMILES): C[C@H]1CN(C(=O)CC[C@@]2(C)NC(=O)NC2=O)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: UJRBIZNZOPPPEC-BBATYDOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 413.31, ALogP 2.41, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): Cc1cc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)ccc1F
InChIKey: LPFPFDQDMXPEAH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP-1 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.47, ALogP 3.76, HBA 5, HBD 3, PSA 121.38, QED 0.34
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(CF)c3)cc2)ncn1
InChIKey: YOTYCNYCVNOPGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.38, ALogP 4.42, HBA 5, HBD 3, PSA 88.17, QED 0.6
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)CC1
InChIKey: IBNSEKBMYPAXNN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-loaded His-tagged KRAS G12C mutant (2 to 182 residues) (unknown origin) assessed as inhibition of SOS1-catalyzed nucleotide exchange preincubated for 1 hr followed by SOS1 addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1.542 nM (pChEMBL 8.8100004196167)
Descriptors: MW 654.96, ALogP 6.27, HBA 8, HBD 1, PSA 121.14, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCCCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: BJIJIQMNHDEAAD-AJGMTHFWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.62, ALogP 1.72, HBA 6, HBD 2, PSA 117.34, QED 0.56
Compound (SMILES): Cc1oc(/C=C/c2ccc(OCCCN3CCCCC3)cc2)cc(=O)c1O
InChIKey: SLMVUSBHYGCMSO-DHZHZOJOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.46, ALogP 4.08, HBA 5, HBD 1, PSA 62.91, QED 0.75
Compound (SMILES): Clc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: GOIXEVXDQZBSIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: VSQILWJHLPJYGP-ZDUSSCGKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.8, ALogP 2.59, HBA 7, HBD 2, PSA 116.15, QED 0.65
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: JPAMFFFLVIJEBI-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 488.08, ALogP 5.23, HBA 3, HBD 2, PSA 58.36, QED 0.43
Compound (SMILES): CCC(Oc1ccc2c(C)cc(=O)oc2c1)c1ccccc1
InChIKey: KTUYACRBVCJDAX-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.35, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): COCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1
InChIKey: LIRIXOFWLZNCEA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 499.88, ALogP 3.6, HBA 8, HBD 2, PSA 116.08, QED 0.36
Compound (SMILES): CC(Oc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: UKAURZGBNMBQLV-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.39, ALogP 3.26, HBA 6, HBD 0, PSA 61.94, QED 0.57
Compound (SMILES): O=C(NCc1cnco1)Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1
InChIKey: WEKCIKKOQGULLB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 441.39, ALogP 3.73, HBA 6, HBD 2, PSA 110.53, QED 0.6
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: RNJZSKJJNTVURL-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Competitive inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda(DE3) using FRET substrate preincubated with enzyme for 15 mins followed by varying concentrations of substrate addition for 15 mins by Cheng-Prusoff plot analysis
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 639.63, ALogP 7.29, HBA 5, HBD 3, PSA 119.75, QED 0.14
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-CYSPOEIOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in CHO cells by radioligand completion assay relative to control
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1cc(NCCc2ccccc2)ccc1[N+](=O)[O-]
InChIKey: RIVGLICYKQXGNZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 30408.85 nM (pChEMBL 4.519999980926514)
Descriptors: MW 445.55, ALogP 2.99, HBA 6, HBD 5, PSA 128.56, QED 0.14
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(CC3CCOCC3)c12
InChIKey: NPSQZFFCDADHRE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.46, ALogP 3.58, HBA 7, HBD 1, PSA 95.17, QED 0.55
Compound (SMILES): Cc1cc(/C=C2\Oc3cc(OCC4CC4)ccc3C2=O)cc(C)c1OCC(=O)O
InChIKey: YINSSTHMVMHBLE-UKWGHVSLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 394.42, ALogP 4.17, HBA 5, HBD 1, PSA 82.06, QED 0.71
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc5c(c4)CCC[C@H]5NC(=O)c4nc(C(C)(C)C)no4)ccnc3[nH]2)cn1
InChIKey: GAVDTIOVHBDWGP-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 496.58, ALogP 4.51, HBA 8, HBD 2, PSA 127.41, QED 0.37
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3ccc(N4CCOCC4)c(-n4cnc(C5CC5)c4)c3)c2c1
InChIKey: SKCKODMQNKHQBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 in human HEK293 cells transfected with AP1 assessed as inhibition of AP1-induced firefly luciferase activity preincubated for 1 hr followed by PMA stimulation and measured after 6 hrs by luciferase reporter assay
Measurement: IC50 = 11633 nM (pChEMBL 4.929999828338623)
Descriptors: MW 494.6, ALogP 4.97, HBA 8, HBD 1, PSA 89.68, QED 0.36
Compound (SMILES): CCc1c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nnn1-c1cc(Cl)ccc1OC
InChIKey: SXKCEFGDIDWEFV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 433.96, ALogP 4.62, HBA 6, HBD 0, PSA 74.08, QED 0.59
Compound (SMILES): O/N=C(/Nc1ccc(F)c(Br)c1)c1ccc2oc3ccccc3c2c1
InChIKey: PWBWGCHWPGPPSZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 399.22, ALogP 5.74, HBA 3, HBD 2, PSA 57.76, QED 0.2
Compound (SMILES): CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: ZHWBDDUSPUZMGD-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.52, ALogP 4.08, HBA 7, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): CNC(=O)C1(N(CC(c2ccccc2)c2ccccc2)C(=O)c2cc(C)c(=O)n(C)c2)CCCC1
InChIKey: WHSIPKQSGXWXHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.6, ALogP 4.03, HBA 4, HBD 1, PSA 71.41, QED 0.57
Compound (SMILES): Nc1cc(Cc2ccn(-c3ccccc3)n2)c2nn[nH]c2n1
InChIKey: XPNHWYKGUBGPBP-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of C-terminal hexaHis-tagged TPO (unknown origin) expressed in Trichoplusia ni insect cells using 3-iodo tyrosine as substrate preincubated for 10 mins followed by substrate and H2O2 addition and further incubated for 15 mins
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.32, ALogP 1.71, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): NCCCc1cn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: XGPBAEFRMSINFY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 593.76, ALogP 5.14, HBA 8, HBD 2, PSA 111.19, QED 0.2
Compound (SMILES): Nc1nc(Cl)c2nc(N)n(Cc3ccc(Br)cc3F)c2n1
InChIKey: WYIGGXPFUUJVBY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.6, ALogP 2.59, HBA 6, HBD 2, PSA 95.64, QED 0.68
Compound (SMILES): CC(C)(O)[C@@H]1CC[C@@H](NC(=O)c2ccc3nc(-c4ccccc4F)cn3c2)CO1
InChIKey: UHTJVMDEKRCYRP-BEFAXECRSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.45, ALogP 3.19, HBA 5, HBD 2, PSA 75.86, QED 0.71
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: UJARZGSRRXPOTK-GNUZTRDVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) assessed as reduction in c-Myc expression
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc([C@H]2C[C@@H]2NC(=O)OC(C)(C)C)cc1
InChIKey: NYGNRKAPDFSEJK-CVEARBPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) preincubated for 20 mins using 5-hydroxytryptamine as substrate followed by substrate addition and measured after 60 mins
Measurement: IC50 = 707.8 nM (pChEMBL 6.150000095367432)
Descriptors: MW 368.5, ALogP 3.1, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CCc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1C
InChIKey: NSZYZBKBHITSPM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.57, ALogP 4.59, HBA 6, HBD 0, PSA 74.08, QED 0.6
Compound (SMILES): CCn1c(=O)[nH]c2c(Cl)cc3c(c21)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N1CCC(N2CCc4ccccc4NC2=O)CC1)C3
InChIKey: BXXAESGGVSTGIH-FQEVSTJZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 647.1, ALogP 4.54, HBA 5, HBD 2, PSA 110.75, QED 0.42
Compound (SMILES): Cl.O=C(NO)c1ccc(CN2c3ccccc3Sc3ccccc32)nc1
InChIKey: PCGYBRQMPFDGRF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 = 5632 nM (pChEMBL 5.25)
Descriptors: MW 349.42, ALogP 4, HBA 5, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3c(c2)C2CCC3C2)[nH]1
InChIKey: FVFNHWHRPHDXJO-WXQFCLCJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 516.73, ALogP 6.26, HBA 4, HBD 2, PSA 78.09, QED 0.35
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)c(C)nc32)cs1
InChIKey: BQHWGFRFUSNBMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 415.88, ALogP 4.69, HBA 6, HBD 2, PSA 71.84, QED 0.51
Compound (SMILES): c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: VAGPVIGSUDIGHA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 289.34, ALogP 3.38, HBA 3, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(N3CCCC(C(=O)N(Cc4ccc(-c5cccs5)cc4)C4CC4)C3)c2)cc1
InChIKey: XJFRRLGBXWJOBG-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 687.88, ALogP 6.49, HBA 8, HBD 1, PSA 105.25, QED 0.18