lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)COc1ccc(C(F)(F)F)cc1-c1ccc2c(C(C)(C)C)nn(C[C@H]3CCCO3)c2c1
InChIKey: DCMNFXOCFKDKOP-LJQANCHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 expressed in mouse AtT20 cells assessed as activation of G-protein gated inwardly rectifying K+ channels measured every 2 sec for 2 mins by FLIPR membrane potential assay
Measurement: EC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 490.57, ALogP 6.35, HBA 5, HBD 1, PSA 56.51, QED 0.44
Compound (SMILES): COC(=O)Cn1cnc2cc(C(=O)NCCCOc3ccc(C(F)(F)F)cc3)c(-c3cccc(Cl)c3)cc2c1=O
InChIKey: ASXLKFZOIWDSCU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 573.96, ALogP 5.11, HBA 7, HBD 1, PSA 99.52, QED 0.22
Compound (SMILES): CN1CCN(C[Si](C)(C)c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIKey: FUYWVRHVAMEFHA-USQWWDFWSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 500.76
Compound (SMILES): CCCCc1cn(-c2ccc(NC(=O)Nc3cc(OCOC)ccc3C)cc2)nn1
InChIKey: JHECDPFZFBMLNF-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 409.49, ALogP 4.55, HBA 6, HBD 2, PSA 90.3, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1O[C@H](C)c1ccccc1
InChIKey: BOCNDIYYWAKZAC-OAHLLOKOSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.46, ALogP 3.69, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2C2CC2CC3)COc2ccccc21
InChIKey: FRWXPAPQPHCQQA-XIVSLSHWSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.39, ALogP 1.61, HBA 4, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): O=C(N1CCN(c2ccccn2)CC1)N1CCNc2cc(Cl)ccc21
InChIKey: CHQIKNYHGQHEJO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.85, ALogP 2.91, HBA 4, HBD 1, PSA 51.71, QED 0.85
Compound (SMILES): CC(=O)N1CCN(C(=O)N2CCN(c3ccccc3C)CC2)c2ccc(Cl)cc21
InChIKey: PNXGKMMEXLTHTB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.92, ALogP 3.76, HBA 3, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): CCCc1cc2cc(NC(=O)c3cccnc3N)ccc2[nH]1
InChIKey: GALYJBPNXVSVSG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 294.36, ALogP 3.35, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3nnc(-c4ccccc4)[nH]3)CC1)c(=O)n2C
InChIKey: JKGJMYAEDKVWNP-HSZRJFAPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 585.72, ALogP 0.84, HBA 12, HBD 2, PSA 139.13, QED 0.29
Compound (SMILES): C/C1=C\[C@H](OC(=O)Nc2cccc(Cl)c2)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChIKey: WIHLZTUSZJIBBN-JACLMBMMSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase domain (unknown origin) using Tyr6 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte kinase assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 460.06, ALogP 7.69, HBA 3, HBD 2, PSA 58.56, QED 0.46
Compound (SMILES): O=C(O)c1cc(F)c(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: DSTDCVGDUDNSTO-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 656.6, ALogP 5.97, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): CCCCNNC(=O)c1ccc2ccccc2c1
InChIKey: KAROTAWAKPGPJD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 242.32, ALogP 2.87, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: PLBJQXYTEQHUPH-LSTQPPRASA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of europium-labeled Eu(A)-mINSL5 from human RXFP4 expressed in CHO-K1 cells
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 4370.16
Compound (SMILES): Cc1ccc(OCC(O)CNC2Cc3ccccc3C2)cc1C
InChIKey: ZDNVKJORSKCXID-UHFFFAOYSA-N
Target: Endochitinase A1 (SINGLE PROTEIN), Aspergillus fumigatus
UniProt: Q873Y0
Assay: Inhibition of Aspergillus fumigatus chiA1 (Arg28 to His337) expressed in Pichia pastoris incubated for 70 mins using 4MU-NAc3 as substrate by fluorescence method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 311.43, ALogP 2.8, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)CCCc2ccccc2)CC1
InChIKey: RUNKZDJXNOZWBP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: XC50 = 7226 nM (pChEMBL 5.139999866485596)
Descriptors: MW 470.64, ALogP 2.92, HBA 4, HBD 0, PSA 64.17, QED 0.62
Compound (SMILES): O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc(F)c1
InChIKey: UNACIENFPFBHIE-NJDAHSKKSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.86, ALogP 4.17, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1cccc(OC(F)(F)F)c1
InChIKey: SEFKYOGPWBDWGY-KJZAHQTESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 477.48, ALogP 7.53, HBA 2, HBD 2, PSA 62.32, QED 0.21
Compound (SMILES): O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1Cc1ccccc1
InChIKey: VIGACJGWPVPHBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 326.36, ALogP 2.89, HBA 5, HBD 1, PSA 55.09, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(F)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: QYPJAIZLIPTHNR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 484.47, ALogP 4.09, HBA 7, HBD 3, PSA 143.43, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: IJQNSVYCDXMQTF-ISULXFBGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1671.97
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OCC4CCNCC4)cc2)CCC3)cc2sccc21
InChIKey: XBVSJDGGRQITQY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 37.68 nM (pChEMBL 7.420000076293945)
Descriptors: MW 514.7, ALogP 5.82, HBA 6, HBD 2, PSA 58.53, QED 0.33
Compound (SMILES): Fc1cc(Cl)ccc1CCCCN1CCn2c(nc3ccccc32)C1
InChIKey: MFEXNQHSAOMLEC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 357.86, ALogP 4.67, HBA 3, HBD 0, PSA 21.06, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@@H](C3CCCCC3)N2)c1O
InChIKey: JJJRSKYLYIDEHO-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.93, ALogP 3.07, HBA 6, HBD 3, PSA 107.86, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN(C(=O)Cc2ccccc2)c2ccccc2)cc1
InChIKey: HNQHWYYLQXNWJF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 421.5, ALogP 5.83, HBA 2, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: GJCLZZWGYKTUAR-UOINYUICSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1209.47
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)cc2)nn1)c1ccc[nH]1
InChIKey: NUROLPALGDROPN-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 283.29, ALogP 1.23, HBA 5, HBD 3, PSA 95.83, QED 0.67
Compound (SMILES): Oc1ccc(C(c2ccccn2)c2c(O)ccc3ccccc23)cc1
InChIKey: SWBWYJKTFNEAMV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.38, ALogP 4.83, HBA 3, HBD 2, PSA 53.35, QED 0.57
Compound (SMILES): COc1cc2ccccc2cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: LGRPDWKAHUIEOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 384.4, ALogP 3.53, HBA 6, HBD 2, PSA 97.2, QED 0.49
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIKey: ZGPDDVCSBQXPLC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 381.51, ALogP 3.39, HBA 6, HBD 0, PSA 63.39, QED 0.68
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIKey: YTPXNCADDOOFPA-BONSOQDYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to human partial length TRKA expressed in mammalian expression system by kinomescan method
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 812.91, ALogP 4.99, HBA 12, HBD 2, PSA 165.45, QED 0.13
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCNC2CCN(Cc3ccccc3)C2)CC1
InChIKey: XUOPIQHQMIVGOI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 7782 nM (pChEMBL 5.110000133514404)
Descriptors: MW 484.69, ALogP 4.56, HBA 5, HBD 1, PSA 30.98, QED 0.46
Compound (SMILES): CC(C)C(=O)N1CC[C@](CO)(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
InChIKey: RWOHIVZSQHNUEH-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110delta expressed in rat Rat1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 0.38, HBA 10, HBD 3, PSA 142.62, QED 0.57
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)N(C)CCN4CCOCC4)cc3)c(=O)[nH]c12
InChIKey: WXDPTIXOZFOBQT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 481.53, ALogP 2.37, HBA 6, HBD 3, PSA 106.77, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)NC(=O)Nc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIKey: RDJQYECUEHMEFQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 415.5, ALogP 3.9, HBA 6, HBD 3, PSA 85.42, QED 0.6
Compound (SMILES): Cc1nc(CN(C)C2CCCc3cccnc32)c(F)c(N2CCN(C)CC2)n1
InChIKey: FIRKAYIKCNCCSB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.5, ALogP 2.58, HBA 6, HBD 0, PSA 48.39, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cnc2c(=O)[nH]c(N)nc2n1)C(=O)O
InChIKey: SXJTVJZGQSYORQ-FSPLSTOPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 320.31, ALogP -0.48, HBA 7, HBD 4, PSA 163.95, QED 0.57
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(C(=O)OCC(C)C)CC3)nc12
InChIKey: INYAKJWKAYBIKC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.44, ALogP 3.51, HBA 7, HBD 0, PSA 89.51, QED 0.6
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4c[nH]c5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: PYTZPPFZMDRCBK-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 329.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 426.52, ALogP 4.95, HBA 5, HBD 2, PSA 77.15, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N2Cc3ccc(O)cc3C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey: HSTHLZHYPGORFI-IZFFCAOBSA-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 CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 1406.7
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2CCO)n1
InChIKey: FJSYPUHJWSVWBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.84, ALogP 2.57, HBA 7, HBD 2, PSA 97.34, QED 0.54
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CCN(C)CC3)n2c1=O)c1ccc(Cl)c(F)c1
InChIKey: RIACAWMEALFJHB-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.91, ALogP 1.92, HBA 7, HBD 1, PSA 74.88, QED 0.65
Compound (SMILES): O=C(Nc1c(Cl)cc(Cl)cc1Cl)N1CCc2c([nH]c3ccccc23)C1
InChIKey: PHOCEOZTHGDAMZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 394.69, ALogP 5.72, HBA 1, HBD 2, PSA 48.13, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)cc1
InChIKey: NGPQXUQHQLUWLR-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of FITC-RIP140 peptide binding to N-terminal His-tagged human GST-ERRalpha-LBD (290 to 519 residues) expressed in Escherichia coli incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 311.77, ALogP 5.24, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): CCCCNNC(=O)c1cccc2ccccc12
InChIKey: YXRSJSDGHRXZFD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 2.87, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIKey: CMCDHSYDVQJOGE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using 5'-cGMP as substrate measured after 90 mins by colorimetric assay
Measurement: IC50 = 32260 nM (pChEMBL 4.489999771118164)
Descriptors: MW 478, ALogP 5.66, HBA 8, HBD 1, PSA 105.55, QED 0.22
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: SBACNZXDGSTOEH-RCOXNQKVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins by Microscintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.55, ALogP 3.09, HBA 6, HBD 3, PSA 99.25, QED 0.57
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1
InChIKey: AHVSKNDQJSDEMD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 393.39, ALogP 3.56, HBA 4, HBD 2, PSA 87.25, QED 0.47
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)cc(C#Cc4ccc(F)s4)nc32)[C@H](O)[C@@H]1O
InChIKey: WXXFKKWTNMXWEC-CYJAXWMASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adrenergic A3 receptor expressed in CHO cell membranes assessed as inhibitor constant by radio ligand binding assay
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.45, ALogP 0.44, HBA 9, HBD 4, PSA 121.53, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C#Cc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: MJDHBDDDEMKIOA-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.6, ALogP 4.04, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc(=O)n2cc(F)ccc2c1-c1ccccc1
InChIKey: ZOJAMEJYJLCVEX-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.43, ALogP 3.1, HBA 8, HBD 3, PSA 135.12, QED 0.47
Compound (SMILES): CC(=O)c1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIKey: VXHGUKXNONEMAB-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 380.33, ALogP 2.37, HBA 6, HBD 2, PSA 108.01, QED 0.77
Compound (SMILES): Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CC4)c3c2)ccc1=O
InChIKey: ITVFLLGMQVFCCR-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 500.6, ALogP 3.25, HBA 9, HBD 1, PSA 98.3, QED 0.43
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)ccc1C(=O)O
InChIKey: FDLAPKOLJPJKBA-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 465.55, ALogP 5.97, HBA 3, HBD 2, PSA 86.29, QED 0.38
Compound (SMILES): COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Cl)c1O
InChIKey: RSDIPGBKRLDOCU-GHXNOFRVSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.75, ALogP 3.24, HBA 6, HBD 1, PSA 82.06, QED 0.51
Compound (SMILES): O=S(=O)(/C=C/c1ncccc1F)c1ccc(Cl)cc1
InChIKey: OQOCRFIHFOOAJN-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): COc1cc(O)cc(Br)c1O
InChIKey: CMRLMMCGTLUUHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 219.03, ALogP 1.87, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): [3H]c1cccc(CCc2ccc3c(c2)CCn2c-3cc(OCCOc3cnccn3)nc2=O)c1
InChIKey: OLXMMTZJVHBCCE-FUPOQFPWSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Binding affinity to recombinant human N-terminal epitope tagged/eYFP-fused FLAG-tagged GPR84 expressed in Flp-In TREx 293 cell membrane incubated for 1 hr by liquid scintillation spectrometry
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 440.5, ALogP 3.5, HBA 7, HBD 0, PSA 79.13, QED 0.39
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3cnc4[nH]nc(-c5nc6c(-c7ccoc7)nccc6[nH]5)c4c3)c2)C1
InChIKey: XEAMLXARIWGLNQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.5, ALogP 5.06, HBA 7, HBD 2, PSA 112.41, QED 0.34
Compound (SMILES): O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1
InChIKey: PWBHUSLMHZLGRN-UHFFFAOYSA-N
Target: Cereblon/Ikaros (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13422
Assay: Protac activity at CRBN/IKZF1 (unknown origin) assessed as IKZF1 degradation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.85, ALogP 2.51, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1
InChIKey: GOFDBTKBLWDXKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 4853 nM (pChEMBL 5.309999942779541)
Descriptors: MW 383.47, ALogP 2.55, HBA 5, HBD 0, PSA 62.62, QED 0.7
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(SC)cc3)cc2)[C@H]1NC(C)=O
InChIKey: DKXPDUZFENDVFQ-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 526.7, ALogP 4.94, HBA 6, HBD 3, PSA 96.89, QED 0.32
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: GWTSBGPACARJCG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 649.7, ALogP 7.83, HBA 8, HBD 2, PSA 101.6, QED 0.14
Compound (SMILES): CC1=C(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@@H]2C/C1=N/OC(=O)c1ccc(C(=O)O/N=C2/C[C@H]3C(C)(C)CCC[C@]3(C)C(CCc3ccoc3)=C2C)cc1
InChIKey: CTMUMEQHSGMHFO-BLBAOWACSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and nigerecin-induced IL-1beta production pre-stimulated with LPS for 5 hrs followed by compound treatment for 30 mins and then nigericin addition for 45 mins by ELISA
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 761.02, ALogP 12.27, HBA 8, HBD 0, PSA 103.6, QED 0.15
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WRUQALAONUATIE-OIWVIQBMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1117.15
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: HUXZYRMNXVAVPZ-CHQNGUEUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 230.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 628.77, ALogP 4.79, HBA 6, HBD 4, PSA 142.7, QED 0.17
Compound (SMILES): CC1(C)CCN(c2nc(NCC(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)CC1
InChIKey: UTRMGTOOAAOONC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 438.55, ALogP 4.67, HBA 6, HBD 3, PSA 94.56, QED 0.52
Compound (SMILES): CN(C)CCN(C)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: HMFAOODZJXVDRK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 512.66, ALogP 4.26, HBA 7, HBD 2, PSA 93.28, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: QWBQEGAXRGYISD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 608.69, ALogP 5.31, HBA 7, HBD 2, PSA 128.17, QED 0.25
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(CCc3ccccc3)cccc12)N1CCOCC1
InChIKey: KOBPFFPBFQPDBE-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of AE147-FAM peptide binding to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells preincubated for 15 min followed by AE147-FAM peptide addition by fluorescence polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 422.53, ALogP 5.16, HBA 3, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2cc(F)ccc21
InChIKey: XXKLVTNJHLONBN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 512.63, ALogP 5.65, HBA 5, HBD 2, PSA 58.53, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1
InChIKey: DXEBSCJXYPIRGF-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIKey: JRBZYDRPQKZSJJ-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 addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.46, ALogP 2.91, HBA 6, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)nn(-c2ccccc2F)c1=O
InChIKey: GDCIREBMHUKJFH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 534.48, ALogP 3, HBA 9, HBD 2, PSA 137.21, QED 0.37
Compound (SMILES): CCCCCCCC(=O)Nc1nc2[nH]c(CN3CCN(Cc4ccc(F)cc4)CC3)c(CN3CCN(Cc4ccc(F)cc4)CC3)c2c(=O)[nH]1
InChIKey: SSXCFTQGUIKGDC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human Trk-A using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 688.87, ALogP 5.46, HBA 7, HBD 3, PSA 103.6, QED 0.14
Compound (SMILES): C[C@@H]1CN(c2ccc(C(N)=O)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: NPBACIHCJPTJHG-KQVVASPPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 489.62, ALogP 2.56, HBA 6, HBD 3, PSA 111.79, QED 0.6
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(CN6CCN(S(C)(=O)=O)CC6)cn5n4)cc3)cc2)CC1
InChIKey: FOIDPPLSSVLNES-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 744.92, ALogP 3.12, HBA 11, HBD 2, PSA 147.96, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)[C@@H]2CCOC2)CC1
InChIKey: IBUSAMQQDAHRGB-LLVKDONJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 419.38, ALogP 2.87, HBA 4, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(OC)c2)C[C@H]1F
InChIKey: QYCQCEJRCQDCKL-RTBURBONSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 411.48, ALogP 2.96, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCCN(C)C3)c2)n1
InChIKey: YRFPHJAMBMALTM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 339.44, ALogP 3.3, HBA 6, HBD 2, PSA 62.31, QED 0.87
Compound (SMILES): O=C(CSc1ccc2ccccc2n1)NNC(=O)c1ccc(Cl)cc1
InChIKey: BWTKIGGLLXUFSV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 at intermediate transition state expressed in CHO cells by whole-cell patch-clamp electrophysiological method
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.85, ALogP 3.44, HBA 4, HBD 2, PSA 71.09, QED 0.54
Compound (SMILES): O=C1CCCCC1C1CC(=O)N(c2ccccc2)C1=O
InChIKey: FIPUVCRGXNKMBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 65560 nM (pChEMBL 4.179999828338623)
Descriptors: MW 271.32, ALogP 2.33, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): CC#CC(=O)N1CCN(CCCn2cc(-c3cc(OC)cc(OC)c3)c3cnc(NC)nc32)CC1
InChIKey: OAQTYHRDWKBRKJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using poly (Glu, Tyr)4:1 as substrate incubated for 20 mins followed by [33P]-ATP addition and measured after 120 mins by radiometric hotspot assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.58, ALogP 2.71, HBA 8, HBD 1, PSA 84.75, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C(=O)c1ccc(Cl)cc1
InChIKey: NDAAJXSISJLIBF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 expressed in Sf9 insect cells using [14C] arachidonic acid as substrate preincubated for 20 mins followed by substrate addition measured after 30 sec by thin layer chromatography assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 370.84, ALogP 3.67, HBA 4, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1ccnnc1
InChIKey: NCDVJVGATFEACH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 351.41, ALogP 1.82, HBA 8, HBD 2, PSA 103.77, QED 0.72
Compound (SMILES): CC(C)(CCO)n1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: CFAYCLCEYORKES-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 395.46, ALogP 2.44, HBA 7, HBD 3, PSA 129.28, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: IZTMILXVDFQVBK-XCMRIGOXSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 2821.2
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC[C@@H]2CO)cc1)c1ccccc1
InChIKey: PUUZQGFZAABHAA-VSNNFTROSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 473.61, ALogP 4.96, HBA 5, HBD 3, PSA 73.16, QED 0.34