lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=N\Nc2nc(-c3nc4ccccc4n3C)cs2)cc(OC)c1OC
InChIKey: SQNOHKBMRLLDPB-JJFYIABZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 622.64 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.5, ALogP 4.17, HBA 9, HBD 1, PSA 82.79, QED 0.35
Compound (SMILES): CNc1nc(OC2CCCC2)nc2c1ncn2Cc1c(F)cccc1F
InChIKey: AWZRHMXFDZUHLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.38, ALogP 3.52, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCCCCN=C=S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QOIVEYIXESKXFB-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of ERK1/2 phosphorylation incubated for 5 mins
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 408.48, ALogP 0.51, HBA 11, HBD 4, PSA 137.91, QED 0.25
Compound (SMILES): CN1CCc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2C1=O
InChIKey: UIQNRXMEDLWYLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCOCCOCCn3cc(CN4C(=O)Nc5ccc(-c6c(C)noc6C)cc5C4c4ccccc4)nn3)nn1)C(=O)N2
InChIKey: XCRALMJWAJGDLR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGACKGGACKGLGAC-KGGAACKRHGSGSK-biotin) as substrate incubated for 15 mins followed by substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 < 2.1 nM (pChEMBL 8.678000450134277)
Descriptors: MW 959.08, ALogP 8.44, HBA 15, HBD 2, PSA 205.85, QED 0.07
Compound (SMILES): CN1c2cccc(O)c2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
InChIKey: BKYCMCVWWVNOOP-SFHVURJKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 (535-860 residues) expressed in Escherichia coli BL21 incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 319.36, ALogP 3.02, HBA 3, HBD 2, PSA 59.57, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)cc2F)cc1
InChIKey: YOMXPGVUUFCIEB-LJQANCHMSA-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 = 3546 nM (pChEMBL 5.449999809265137)
Descriptors: MW 614.56, ALogP 5.51, HBA 4, HBD 1, PSA 94.99, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JRDRBAFQAUTJTB-ISXITCGMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 5011.77
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c23)c1
InChIKey: DSSWGWQQJUPPOG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.56, ALogP 6.5, HBA 5, HBD 3, PSA 87.63, QED 0.23
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](C)OC[C@H]2CCO)cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12
InChIKey: DMTPPQGUBJBLMN-SPYBWZPUSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.96, ALogP 4.27, HBA 7, HBD 2, PSA 97.06, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCC3CCCO3)nc(=O)n1CC2
InChIKey: FUMPWCPPOLSIOL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 358.39, ALogP 2.04, HBA 7, HBD 0, PSA 71.81, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: GAXHMJKXWZFJHX-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 588.69, ALogP 5.69, HBA 7, HBD 2, PSA 128.17, QED 0.23
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: WTYONYZZKJCMEI-IPXGOEMQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 4504.11
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CC(n2cccn2)CC3)COc2ccccc21
InChIKey: BAQGWYGUZURMQJ-VYIIXAMBSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.45, ALogP 1.49, HBA 6, HBD 2, PSA 105.14, QED 0.69
Compound (SMILES): CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(C(=O)NC)cc2)c2c(N)ncnc21
InChIKey: CAVPPJUXWZTBNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 512.55, ALogP 3.62, HBA 9, HBD 2, PSA 133.61, QED 0.35
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CC(=O)NC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: GAOSQRQPFLBJGF-HNNXBMFYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalytic domain (1 to 386 residues) expressed in HEK293F cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.89, ALogP 1.05, HBA 6, HBD 3, PSA 103.17, QED 0.72
Compound (SMILES): CCOC[C@H](COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PWIBLZZVGUIXAU-SXOMAYOGSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 617.59, ALogP 4.48, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): CC(C)CCOc1cc(OCc2ccccc2)cc(C(=O)N[C@H]2COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)c1
InChIKey: OPJRQZTZJFDMMW-LLEYENFUSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 851.06, ALogP 3.22, HBA 10, HBD 4, PSA 193.94, QED 0.25
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIKey: CPTPWWMCXPPHMS-WRUYHXIOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERalpha by LanthaScreen TR-FRET assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 778.99, ALogP 11.19, HBA 4, HBD 4, PSA 98.66, QED 0.04
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(C(=O)c4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: DOWXJKCQWFHDRU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo luminescent cell viability assay (ZR-75-1; breast cancer cells)) EUB0000721a AKT1
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 610.67, ALogP 5.5, HBA 6, HBD 3, PSA 132.95, QED 0.21
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(/C(=C(\CCCF)c2ccccc2)c2ccc(C3CNC3)cc2)cc1.Cl
InChIKey: XJBZLAOTVUAQHU-IRWWKPKRSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 471.62, ALogP 7.03, HBA 3, HBD 1, PSA 38.33, QED 0.22
Compound (SMILES): CN(CCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1cccc(O)c1
InChIKey: UTOBFMQKFPBJBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 80790 nM (pChEMBL 4.090000152587891)
Descriptors: MW 433.5, ALogP 5.04, HBA 6, HBD 2, PSA 83.14, QED 0.28
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(CCCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: VBAFRBQGHLYAAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 406.53, ALogP 3.71, HBA 7, HBD 2, PSA 79.1, QED 0.62
Compound (SMILES): CCCCOc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BOTDZEGDCZIKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 470.57, ALogP 2.08, HBA 6, HBD 4, PSA 156.69, QED 0.37
Compound (SMILES): CC(C)CC(=O)Nc1ccncc1NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: QALWCXJXRVPKFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 511.63, ALogP 5.24, HBA 6, HBD 3, PSA 115.9, QED 0.3
Compound (SMILES): O=C(O)c1cc(NCc2ccccc2Cl)ccc1N1CCOCC1
InChIKey: QIEPONPDOLBLIU-UHFFFAOYSA-N
Target: 1-phosphatidylinositol phosphodiesterase (SINGLE PROTEIN), Bacillus cereus
UniProt: P14262
Assay: Binding affinity to Bacillus cereus N-terminal His6-tagged full length PC-PLC 3C Protease cleavage site expressed in Escherichia coli BL21(DE3) cells using 3,3-dimethylglutaratic acid as substrate by intrinsic fluorescence assay
Measurement: Kd = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 346.81, ALogP 3.49, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2C[C@@H](C(=O)C3CCCC3)Cc3cc(Cl)ccc32)CC1
InChIKey: WJADXPRPSPYOJG-QFIPXVFZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 466.03, ALogP 5.33, HBA 3, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: DHBCQICNFMVTNL-FVSYVOCDSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EphA2-Fc in human PC3 cells assessed as reduction in ephrin-A1-Fc stimulated EphA2 phosphorylation preincubated for 20 mins followed by ephrin-A1 stimulation and measured after 20 mins by ELISA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 704.01, ALogP 9.42, HBA 4, HBD 4, PSA 120.52, QED 0.14
Compound (SMILES): COc1ccc([C@@H]2NC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: SJZWCXMFFFEJAL-GJZGRUSLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 2.71, HBA 3, HBD 3, PSA 79.46, QED 0.75
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(S(C)(=O)=O)c2)n1
InChIKey: PPJCWIBZYANFBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged human CDK2/cyclin E1 expressed in insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.4, ALogP 2.83, HBA 7, HBD 1, PSA 94.07, QED 0.73
Compound (SMILES): CCCC(C)COc1ccc([C@H](Cc2nnc(C)o2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: UGMMZBLLNBLYPK-GRZKKUKKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 435.57, ALogP 5.4, HBA 5, HBD 1, PSA 77.25, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\NC(=O)c2ccc(S(N)(=O)=O)cc2)c2cc3ccccc3oc2=O)cc1
InChIKey: AUYOZHUNENEDCT-HPNDGRJYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 365.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 539.59, ALogP 2.36, HBA 8, HBD 2, PSA 165.97, QED 0.21
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c1
InChIKey: XAFUNCCNVDIBPB-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 551.74, ALogP 4.81, HBA 6, HBD 1, PSA 71.84, QED 0.34
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3[nH]ccc23)CC1
InChIKey: KOWBAFDEMIDBCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells assessed as increase in ERK1/2 phosphorylation after 15 mins by Alphalisa assay
Measurement: EC50 = 0.02951 nM (pChEMBL 10.529999732971191)
Descriptors: MW 447.91, ALogP 4.57, HBA 3, HBD 2, PSA 57.36, QED 0.52
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]6OC(C)(C)OC[C@@]6(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BIEVGCOOBKZLFD-PRGPMLBASA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.73, ALogP 7.53, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): O=C(CN1CCCc2cnccc21)N1CCCC1
InChIKey: LOTVBHGOZRGEJW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 245.33, ALogP 1.46, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(CC(=O)O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RJBMMXPHHVPMMY-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.55, ALogP 5.59, HBA 3, HBD 2, PSA 86.29, QED 0.39
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(C3CC3)nn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: GTZOOWGPPIJSBY-JTQLQIEISA-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.82, ALogP 2.44, HBA 6, HBD 1, PSA 81.29, QED 0.73
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2[nH]ccc12
InChIKey: OSKFNUPAFGHESE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.48, ALogP 2.5, HBA 7, HBD 2, PSA 95.61, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: JYJRCFANFXWVAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.36, ALogP 1.66, HBA 5, HBD 4, PSA 147.46, QED 0.48
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(Cl)cc32)cc1
InChIKey: HNTXYMCWIPEHDV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 445.91, ALogP 4.93, HBA 5, HBD 0, PSA 67.81, QED 0.45
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)cc2)nn1)c1ccc(Br)o1
InChIKey: WWZYVLGHJDIPLP-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 based Cheng-Prusoff equation analysis
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 363.17, ALogP 2.26, HBA 6, HBD 2, PSA 93.18, QED 0.74
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cc(Cl)ccc2Cl)c(O)c1
InChIKey: TTWCENQSSDZJFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 359.21, ALogP 5.3, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3CCC3)c2=O)nc1
InChIKey: AZLUKYYPAYOKPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 548.63, ALogP 3.06, HBA 12, HBD 1, PSA 154.74, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(Cl)ccc1N2
InChIKey: BVWADVPUSLVRJC-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 351.88, ALogP 5.48, HBA 3, HBD 1, PSA 27.63, QED 0.74
Compound (SMILES): CN(C)CC1CN(C(=O)Nc2ccccc2)CCC1(O)c1ccccc1.Cl
InChIKey: YLJRWIZOOBCRDZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat delta opioid receptor expressed in CHO cells incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 849.4 nM (pChEMBL 6.070000171661377)
Descriptors: MW 353.47, ALogP 2.99, HBA 3, HBD 2, PSA 55.81, QED 0.89
Compound (SMILES): C/C1=C\CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H]2CC1
InChIKey: OXMGOSMLSNXEOA-YQJDXJATSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human primary glial cells assessed as reduction in LPS-induced IL-1beta release
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 561.66, ALogP 2.68, HBA 10, HBD 0, PSA 138.41, QED 0.15
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(OC)c3)CC2)nc1-c1ccc(OC)cc1
InChIKey: OKUAQOWGKLYLEZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 194.25 nM (pChEMBL 6.710000038146973)
Descriptors: MW 583.67, ALogP 3.12, HBA 10, HBD 1, PSA 140.26, QED 0.37
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(-c4ccccc4)cc3)cnc2O1
InChIKey: LFZQBBUJHMMDHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 335.38, ALogP 4.11, HBA 4, HBD 0, PSA 56.26, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccc(F)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FCLCWCXFRHJMMG-JXSGGZGWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 510.51, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CO)c1=O
InChIKey: UAYRNLVVBAPZHO-HTAPYJJXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.52, ALogP 3.21, HBA 6, HBD 3, PSA 96.25, QED 0.51
Compound (SMILES): c1ccc(CNCC[C@H]2CCC[C@@H](c3ccccc3)C2)cc1
InChIKey: SSLAKSDPAPMJKU-WIYYLYMNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins by liquid scintillation counting method relative to control
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 293.45, ALogP 5.14, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: TYOVUEVLYPWSPH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition Assay: A study on inhibition of protein kinases activity at in vitro biochemical levelMaterial and method: kinases such as c-Met, VEGFR-2, Axl and RET, obtained from Invitrogen; HTRF KinEASE; TK kit (Cisbio Company); 384-well plate (Greiner Company); ATP (Sigma Company), MgCl2 (Sigma Company); PHERAstar FS multifunctional plate reader (BMG Company); conventional centrifuge (StaiteXiangyi Company); incubator (Binder Company). Dilution and storage of compounds: depending on solubility, the test compounds are prepared as stock solutions of 0.5-10 mmol/L with dimethyl sulphoxide (DMSO), and aliquots of the stock are stored at −20° C.;Preparation of working solution of the compounds: Before test, aliquots of the compounds are removed from the refrigerator, and diluted with pure DMSO to 50× of the level needed; and then the compounds are diluted with deionized water to 4× of the level needed;Preparation of 1.33× enzymatic buffer: 5× enzymatic buffer (from HTRF kit) is diluted to 1.33× with deionized water, and appropriate components of the final level 1.33× are added: 1.33 mmol/L dithiothreitol (DTT) and 1.33 mmol/L MgCl2;Preparation of kinase working solution: Met is diluted to 2× final level required, 0.2 ng/μL, with 1.33× enzymatic buffer;Preparation of substrate working solution: the substrate labeled with biotin (from HTRF kit) and ATP (10 mM) are diluted with 1.33× enzymatic buffer to prepare a mixture at 4× of the final level required;Preparation of the testing working solution: Streptavidin-XL665, 16.67 μmol/L is diluted with HTRF test buffer to 4× of the final level required, and then mixed with antibody-Cryptate of the same volume (both from the HTRF kit).Enzymatic reaction step: 4 μl of kinase working solution is added to each well of the low volume 384-well plate. Meanwhile, 4 μL 1.33× enzymatic buffer is added as the negative control. 2 μL compound working solution is added into each well, and 2 μL 8% DMSO in water is added as zero compound level control (i.e., positive control). At 25° C. (or 30 C), incubate for 5-10 min; add 2 μL substrate working solution into each well to initiate the enzymatic reaction. Allow to react while shaking at 25° C. (or 30° C.) for 15-60 min.
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 522.51, ALogP 6.96, HBA 6, HBD 2, PSA 89.13, QED 0.25
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C(C)(C)O
InChIKey: MTYKRTSOCQCEPK-DOTOQJQBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 599.59, ALogP 4.65, HBA 8, HBD 3, PSA 138.74, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCCOc3ccccc3)nc(=O)n1CC2
InChIKey: AGXAMDRPQQZKNR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A overexpressed in HEK293 cells assessed as reduction in cAMP hydrolysis by HTRF based immunoassay
Measurement: IC50 = 2115 nM (pChEMBL 5.670000076293945)
Descriptors: MW 394.43, ALogP 2.94, HBA 7, HBD 0, PSA 71.81, QED 0.57
Compound (SMILES): CCN1CC2(CCN(CCc3c(F)cccc3F)CC2)O[C@H](C)C1=O
InChIKey: YOVPWJVEUHXQCZ-CQSZACIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.43, ALogP 2.61, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4c3N(C)CC4)nn2)cc1
InChIKey: UQKJBEJFOVTNBF-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.47, ALogP 3.25, HBA 5, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): C[C@@H](Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O
InChIKey: ZGPQAVBMVJZKPG-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 8728 nM (pChEMBL 5.059999942779541)
Descriptors: MW 368.82, ALogP 4.5, HBA 4, HBD 2, PSA 85.44, QED 0.69
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: FDJUZSJNAVXCHM-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.4, ALogP 5.19, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3c2OCCO3)CC1
InChIKey: GGRNBVPHYHLXDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 483.37, ALogP 4.38, HBA 5, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(CN6CCN(S(C)(=O)=O)CC6)cn5n4)cc3)cc2)CC1
InChIKey: JEOYRMKVSITIGT-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 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 716.87, ALogP 2.34, HBA 11, HBD 2, PSA 147.96, QED 0.28
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](C)NC(=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(=O)O
InChIKey: ZOUYSLOWBYZAOJ-NLVDHLGFSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1646.91
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: SQTQEWRATPPDHW-QRFGUKROSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta1 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 793.9, ALogP 0.53, HBA 9, HBD 9, PSA 282.08, QED 0.09
Compound (SMILES): CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(NC3CCN(C)CC3)c2c(=O)[nH]1
InChIKey: QJPGLBKBUZYBNM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 17083 nM (pChEMBL 4.769999980926514)
Descriptors: MW 475.64, ALogP 4.64, HBA 6, HBD 2, PSA 83.02, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1
InChIKey: SCIUSXXNEKMFGZ-VOTSOKGWSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 499.66, ALogP 5.03, HBA 8, HBD 2, PSA 100.36, QED 0.31
Compound (SMILES): COC(=O)CC1Cc2cc(Cl)ccc2-n2c1nnc2[C@H]1CC[C@H](Oc2ccccn2)CC1
InChIKey: CGKQLPQCUUZNKB-RZOPAKRVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.94, ALogP 4.62, HBA 7, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): COc1ccnn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc12
InChIKey: ZQAWWWQCWWVDEF-VIFPVBQESA-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.78, ALogP 1.57, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)(C)S)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIKey: XHUUUZFLZAMFHF-FUHCZIKHSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Binding affinity to NHERF1 PDZ1 domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by fluorescence polarization based competition assay
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 2137.57
Compound (SMILES): C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)ccc1OCCO
InChIKey: ZVCRDGKVDBJYMB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.6, ALogP 5.26, HBA 8, HBD 4, PSA 129.98, QED 0.17
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: COEAYZDBKLLPNS-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 547.65, ALogP 8.63, HBA 7, HBD 0, PSA 83.95, QED 0.24
Compound (SMILES): COc1cc(O)c([C@@H]2O[C@H](CO)[C@@](C)(F)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: PSGPXDNCYGGOCU-BMXMUORJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 450.46, ALogP 1.64, HBA 8, HBD 4, PSA 117.84, QED 0.54
Compound (SMILES): Cc1cc(Nc2ccc(C#N)c(Br)c2)nc(-c2ccccc2)n1
InChIKey: PDCVFMKDWBUMNT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 365.23, ALogP 4.83, HBA 4, HBD 1, PSA 61.6, QED 0.72
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)nc2ccsc12
InChIKey: XZHQNNBEBAWVTF-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 574.73, ALogP 5.46, HBA 9, HBD 1, PSA 111.45, QED 0.28
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(N3CCC34CNC4)cccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: NIJCBXDHOVWCKS-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.9, ALogP 1.72, HBA 7, HBD 2, PSA 83.67, QED 0.63
Compound (SMILES): O=C(Nc1cnc2ccccn12)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: OCNQHCYMHPVGGD-OYRHEFFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 487.99, ALogP 5.38, HBA 5, HBD 1, PSA 62.11, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)c2)c1
InChIKey: IJTYFWWWPAMDJU-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 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 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 412.42, ALogP 3.92, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: HHGCXYQSDOHURD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human GST-fused ALK5 expressed in baculovirus infected Sf9 cells assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.48, ALogP 4.95, HBA 5, HBD 2, PSA 71.42, QED 0.44
Compound (SMILES): Cc1cc2c(-c3ccco3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: BJTGZSFEVXSXIQ-WOJBJXKFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.56, ALogP 3.33, HBA 6, HBD 4, PSA 112.05, QED 0.48
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccc5ccccc5n4)CC3)cc2C1=O
InChIKey: VFDLYPNEKROUJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 430.55, ALogP 3.45, HBA 5, HBD 0, PSA 48.91, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: WCOXMLFEWOILDZ-PDDLMNHVSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 548.66, ALogP 4.82, HBA 6, HBD 2, PSA 113.01, QED 0.48
Compound (SMILES): Cc1nn(-c2cc(N[C@H]3CC[C@H](O)CC3)c3c(=O)[nH]c(C(C)C)cc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: FSBXNOOOAJKOOD-KESTWPANSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 476.62, ALogP 5.02, HBA 6, HBD 3, PSA 100.01, QED 0.49
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(C(=O)/C=C/CN(C)C)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: ITYQAIVKIUCNTN-VOTSOKGWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 459.6, ALogP 3.98, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nn1
InChIKey: LBZYUTMWCPFGPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 702.24, ALogP 5.29, HBA 12, HBD 3, PSA 158.07, QED 0.13
Compound (SMILES): CC(C)(C)C(=O)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VFHIMUADSQZYDC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 462.61, ALogP 4.43, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(NC3COC3)ccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: XQMLNAAUBSQVNK-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat 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 419.84, ALogP 1.98, HBA 7, HBD 2, PSA 89.66, QED 0.64
Compound (SMILES): C=CCN1CCN(CC2Cc3cc(C(C)(C)C)ccc3O2)CC1
InChIKey: NSDNBVJPZFOCFP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 314.47, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)Nc1cccnc1)C1CC1
InChIKey: NLGKCTSUILFVCN-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 389.25, ALogP 3.38, HBA 3, HBD 3, PSA 83.12, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3Cl)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: DOYKDSRUMLFCCJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 594.98, ALogP 8.26, HBA 3, HBD 0, PSA 43.37, QED 0.2