lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(OCCN4CCCC4)cc3)[se]2)cc1
InChIKey: GKOHSAOFVGMRPK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 412.39
Compound (SMILES): Fc1ccc([C@H]2C[C@H](Nc3nc(NC4CCC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)C2)cc1
InChIKey: MVZVTAYGMMCXIJ-CRKQFFBESA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 508.47, ALogP 6.05, HBA 6, HBD 2, PSA 75.62, QED 0.4
Compound (SMILES): O=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: GBQJCMTWZANREL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 461.54, ALogP 4.64, HBA 5, HBD 0, PSA 66.65, QED 0.52
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C)ccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIKey: WKOPXQDBHIAXLC-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 4.53, HBA 4, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)c1
InChIKey: UFZDFINJOJHYMD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 461.35, ALogP 4.7, HBA 7, HBD 2, PSA 80.55, QED 0.54
Compound (SMILES): Fc1cncc(F)c1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: MJINHKJNRVHGAE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.88, ALogP 4.83, HBA 5, HBD 0, PSA 42.66, QED 0.46
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OC2CCc3cc(Cl)ccc32)c1
InChIKey: NFVXMQNDOGMBRE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.78, ALogP 3.69, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1Cl)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SDGPIYMLYGLENB-MRXNPFEDSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 659.07, ALogP 7.02, HBA 4, HBD 1, PSA 94.99, QED 0.15
Compound (SMILES): O=c1ccc2c(C(CO)NCCCCc3ccccc3)ccc(O)c2[nH]1
InChIKey: NDVLICYVHZFVDY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 2.88, HBA 4, HBD 4, PSA 85.35, QED 0.47
Compound (SMILES): CCc1cc(C#N)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: LFHDOSKLOQHEPU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 348.36, ALogP 2.98, HBA 6, HBD 1, PSA 101.03, QED 0.73
Compound (SMILES): Cc1ccc2oc(-c3cccc(Br)c3)cc2c1
InChIKey: KSILUMQONNUTGO-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 insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 287.16, ALogP 5.17, HBA 1, HBD 0, PSA 13.14, QED 0.6
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)C4)nc(-c4cccc(Cl)n4)n3)ccn2)CC1
InChIKey: ZENVCUIOSQAXHI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 468.9, ALogP 4.88, HBA 8, HBD 2, PSA 112.3, QED 0.49
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCCC1
InChIKey: YJZRVPYDEZZTOK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 356.47, ALogP 2.83, HBA 6, HBD 1, PSA 75.94, QED 0.89
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: RIKOXQUYXORXFD-CZKCSJLSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 606.52, ALogP -0.85, HBA 15, HBD 4, PSA 279.09, QED 0.09
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)c(O)c([N+](=O)[O-])c1
InChIKey: GJANUMHAYGYMKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 352.33, ALogP 1.59, HBA 6, HBD 4, PSA 164.66, QED 0.37
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: FBESNKFOJJICJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-sulpiride from human D2 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting method
Measurement: Ki > 23889 nM (pChEMBL 4.622000217437744)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(CN1CCCCC1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1
InChIKey: HGXZSQKJGZKRPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 391.43, ALogP 4.77, HBA 6, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=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)N1CCC[C@H]1C(=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](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)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](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)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)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: YCNDYCQGDCFVIA-QVJUSLJMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 4064.54
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc3ccccc3c1)CC2
InChIKey: BVFIHIUYFGGHND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D2 receptor expressed in fibroblasts
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.51, ALogP 4.12, HBA 4, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
InChIKey: WGOOPIULJBYWQD-BIGMCNFVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 469.63, ALogP 3.91, HBA 7, HBD 3, PSA 84.87, QED 0.46
Compound (SMILES): CCC(C)CNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: YTOQTXOTRNNBQW-ADSZBJKRSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.7, ALogP 4.78, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(N)=O)cnc12
InChIKey: PBUBVSRCSMBPLK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by luciferase reporter assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.39, ALogP 2.62, HBA 6, HBD 3, PSA 97.34, QED 0.67
Compound (SMILES): CCCn1cc(-c2csc(-c3cncc(NC(=O)C4CC4)c3)c2)cn1
InChIKey: DFCORNPUKFIPDM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in baculovirus expression system using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of 15 uM [gamma32P]ATP by phosphor imaging analysis
Measurement: IC50 = 98.8 nM (pChEMBL 7)
Descriptors: MW 352.46, ALogP 4.43, HBA 5, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): Cc1nn(C(=O)c2ccc(N)cc2)c(C)c1Cl
InChIKey: WKYIUYNBWTZHOU-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 249.7, ALogP 2.42, HBA 4, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)cc3)cc(=O)c2c1
InChIKey: XFCMOEQYJNGRAG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 727.81, ALogP 7.65, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): CN1CCN(CCCCCCOc2ccc(/C=C3\COc4ccccc4C3=O)cc2)CC1
InChIKey: QNFOVJNIMJZBRE-BSYVCWPDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 27270 nM (pChEMBL 4.559999942779541)
Descriptors: MW 434.58, ALogP 4.53, HBA 5, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): CCCc1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: QZTGRKHJXHPCKW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 319.77, ALogP 4.9, HBA 4, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): Fc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: DZMOIMWGVPKEEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 433.51, ALogP 5.15, HBA 4, HBD 1, PSA 46.09, QED 0.58
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(NCC3CCC3)nc(NCC3CCC3)n2)n1
InChIKey: VPNNRJRDRDIMTN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 392.43, ALogP 4.38, HBA 6, HBD 2, PSA 75.62, QED 0.73
Compound (SMILES): COc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: QBCRVDFHLRIWBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human ASK1 expressed in HEK293/AP1-Luc cells assessed as reduction in p38 phosphorylation after 18 hrs by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.48, ALogP 2.59, HBA 8, HBD 1, PSA 116.07, QED 0.66
Compound (SMILES): Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CC(F)(F)F)cc1
InChIKey: YPXMBUYRTBIECY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 389.32, ALogP 3.49, HBA 6, HBD 1, PSA 85.17, QED 0.54
Compound (SMILES): CCCCc1ccn(-c2cc(C(=O)O)ccn2)n1
InChIKey: NRGSAZMZQWJSRB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 245.28, ALogP 2.31, HBA 4, HBD 1, PSA 68.01, QED 0.88
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)NS(=O)(=O)c2ccccc21
InChIKey: FBDQSUJKBPQGED-LCYFTJDESA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 303.31, ALogP 2.34, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: IUYCBOVXBPODHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 503.43, ALogP 5.51, HBA 6, HBD 0, PSA 62.99, QED 0.24
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2ccccc2-c2ccccc2)[C@H]1c1ccccc1
InChIKey: SCWNEAXNTDXLIY-LJWNLINESA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 448.52, ALogP 6.16, HBA 3, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4cccnc4)c3)cc2)CC1
InChIKey: NRJYNDJSFPHCGL-SNAWJCMRSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.94, ALogP 5.24, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): C[Si](C)(C)c1c(-c2ccccc2)noc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: AUYHSCSTFPNUBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.52
Compound (SMILES): CC(C)C#Cc1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: ZJQBIFXVZPLISS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.32, ALogP 2.63, HBA 5, HBD 2, PSA 106.42, QED 0.53
Compound (SMILES): Nc1oc2c(-c3ccncc3)nc(F)cc2c1Nc1ccc(F)c(F)c1
InChIKey: VIKXASYFKVPFPF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 356.31, ALogP 4.63, HBA 5, HBD 2, PSA 76.97, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=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)N1CCC[C@H]1C(=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](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)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](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)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)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: FYIVMXLYTCBYKX-ZYSZITAESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 4019.5
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(F)ccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: PJJWOOHVLQEDNL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 529.62, ALogP 4.8, HBA 8, HBD 2, PSA 87.55, QED 0.23
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2ccccc2F)CC1
InChIKey: VQRXNIXAFNYVSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.55, ALogP 4.73, HBA 6, HBD 0, PSA 62.99, QED 0.27
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cc4c(s3)CCNC4)nc12
InChIKey: NKJYUBWSGJMPAJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 298.37, ALogP 2.04, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1
InChIKey: XJKLWSDYPJFVME-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 378.79, ALogP 5.48, HBA 5, HBD 2, PSA 87.87, QED 0.49
Compound (SMILES): CNc1nc2sc(-c3cccc([C@@H](C)NC(=O)c4ccccc4S(C)(=O)=O)c3)nc2c2c1ncn2C
InChIKey: SRRNUFQCQFVAPF-CQSZACIVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 520.64, ALogP 4.18, HBA 9, HBD 2, PSA 118.87, QED 0.34
Compound (SMILES): CC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: YVNPRQSYAIXEEB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.43, ALogP 3.58, HBA 7, HBD 2, PSA 95.93, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CCC3)cn12
InChIKey: PYQBFBUDRMJASK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Electrophysiological Assay (EP) (In Vitro Assay): The following patch voltage clamp electrophysiology studies were performed on representative compounds of the invention using human embryonic kidney cells (HEK), permanently transfected with an expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit, grown in culture media containing 10% FBS, 1% PSG, and 0.5 mg/mL G418 at 37° C. with 5% CO2. HEK cells used for the electrophysiology (EP) recordings had a passage number of less than 40 for all studies and were used within three days from the time of plating. NaV1.7 and NaV1.5 cDNAs (NM_002977 and AC137587; SCN5A, respectively) were stably expressed in HEK-293 cells. The β1 subunit was coexpressed in both the NaV1.7 and NaV1.5 cell lines.Sodium currents were measured using the patch clamp technique in the whole-cell configuration using either a PatchXpress automated voltage clamp or manually using an Axopatch 200B (Axon Instruments) or Model 2400 (A-M systems) amplifier. The manual voltage clamp protocol was as follows: Borosilicate glass micropipettes were fire-polished to a tip diameter yielding a resistance of 2-4 Mohms in the working solutions. The pipette was filled with a solution comprised of: 5 mM NaCl, 10 mM CsCl, 120 mM CsF, 0.1 mM CaC12, 2 mM MgCl2, 10 mM HEPES, 10 mM EGTA; and adjusted to pH 7.2 with CsOH. The external solution had the following composition: 140 mM NaCl, 5 mM KCl, 2 mM CaC12, 1 mM MgCl2, 10 mM HEPES; and adjusted to pH 7.4 with NaOH. In some studies, the external sodium was reduced by equimolar replacement with choline. Osmolarity in the CsF internal and NaCl external solutions was adjusted to 300 mOsm/kg and 310 mOsm/kg with glucose, respectively. All recordings were performed at ambient temperature in a bath chamber with a volume of 150 μL. Control sodium currents were measured in 0.5% DMSO. Controls and representative compounds of the invention were applied to the recording chamber through a 4-pinch or 8-pinch valve bath perfusion system manufactured by ALA Scientific Instruments.
Measurement: IC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 430.57, ALogP 3.96, HBA 6, HBD 1, PSA 85.59, QED 0.75
Compound (SMILES): C[C@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)c1ccccc1
InChIKey: YJZZCQZAKQBAMU-UONOGXRCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.46, ALogP 5.34, HBA 6, HBD 2, PSA 75.62, QED 0.53
Compound (SMILES): O=C1/C(=C/c2ccccc2)NS(=O)(=O)c2ccccc21
InChIKey: JJAVLZHHHARWEY-RAXLEYEMSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 285.32, ALogP 2.2, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2cnccn2)CC1
InChIKey: QLTARWZYSBVYAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.51, ALogP 2.99, HBA 8, HBD 0, PSA 88.77, QED 0.32
Compound (SMILES): Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1F
InChIKey: WPESTWIANQBENM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 327.32, ALogP 2.99, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): COc1cccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)c1
InChIKey: KDKHXOXBGBBQOH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 383.81, ALogP 5.62, HBA 5, HBD 2, PSA 73.31, QED 0.48
Compound (SMILES): Cc1noc(C)c1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: HABIRWSCTVMHSY-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 418.48, ALogP 1.18, HBA 8, HBD 1, PSA 116.2, QED 0.67
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1cncc2ncnn12
InChIKey: OUGRRYAUMLQMJR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 2346 nM (pChEMBL 5.630000114440918)
Descriptors: MW 343.35, ALogP 4.03, HBA 7, HBD 0, PSA 78.34, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NCCCc1ccccc1)C[C@@H]2O
InChIKey: UVSBTRVDVBPUOS-RXVVDRJESA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN2B receptor (unknown origin) expressed in mouse L (tk-) cells assessed as inhibition of glycine/Na-glutamate-mediated receptor activation after 12 hrs by LDH assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 325.45, ALogP 3.66, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): CN(CCc1cnn(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(F)cc1
InChIKey: NMDDEKBJKMJOQQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 354.39, ALogP 2.78, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3ccsc23)CC1
InChIKey: AXEMKIDZWRJJEY-XYPYZODXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 276.41, ALogP 2.98, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): CC(C)c1ccc(Nc2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1
InChIKey: UZXKNLTUFFIXEM-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 354.36, ALogP 4.04, HBA 6, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): FC1(F)CC[C@@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3ccnc(C(F)(F)F)n3)n2)C1
InChIKey: AZYHZXGJDLEMHT-SNVBAGLBSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 506.36, ALogP 5.1, HBA 8, HBD 2, PSA 101.4, QED 0.46
Compound (SMILES): N#Cc1ccc([C@H](C(=O)Nc2ccc(OCC(F)(F)F)nc2)N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)cc1
InChIKey: RVSALGOKOXAXER-XMMPIXPASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 559.5, ALogP 4.31, HBA 6, HBD 1, PSA 98.56, QED 0.43
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)CC1
InChIKey: USCOQMAJRKUEFA-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.5, ALogP 1.64, HBA 5, HBD 1, PSA 85.43, QED 0.85
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3ccnc(C)c3)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIKey: WYEAJFHHFCHUCA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.93, ALogP 6.85, HBA 7, HBD 1, PSA 106.79, QED 0.3
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc3[nH]c(CN4CCCCC4)nc3c2)cc1
InChIKey: PYUJNKLBJTZGDT-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to C-terminal His6-tagged MLLT1 YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli Rosetta by isothermal titration calorimetry
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 359.43, ALogP 3.67, HBA 4, HBD 2, PSA 84.81, QED 0.74
Compound (SMILES): O=C(O)c1ccc(N2CC3(CCN(Cc4cc(Cl)c(-c5ccc(F)cc5F)c(C5CC5)c4)CC3)OC2=O)cc1
InChIKey: UWHFPKPNAAYPQP-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 553.01, ALogP 6.85, HBA 4, HBD 1, PSA 70.08, QED 0.36
Compound (SMILES): C#CCn1c(=O)n(CC#N)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: QAVLAAYITNBQOL-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.41, ALogP 0.15, HBA 7, HBD 1, PSA 113.96, QED 0.75
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nonc1O
InChIKey: DVMMSOTWJJNKKG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKKalpha using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.17, ALogP 3.07, HBA 5, HBD 2, PSA 88.25, QED 0.82
Compound (SMILES): CC1c2c(-c3ccncc3)c(-c3ccccc3C#N)nn2CC1(C)C
InChIKey: BTRCSEWMUACLSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.42, ALogP 4.63, HBA 4, HBD 0, PSA 54.5, QED 0.69
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChIKey: FIHJPVBFFYAION-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Y8
Assay: Inhibition of N-terminal His-tagged human ARTD15 (1 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) after 24 hrs in presence of NAD+
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.25, ALogP 2.28, HBA 3, HBD 2, PSA 89.62, QED 0.88
Compound (SMILES): O=C(Nc1cc(Cl)c2c(c1)[nH]c1cnccc12)c1cccnc1
InChIKey: JLKCNQKVDHBCSP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 322.76, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CCCCCC(O)CCCCCC(=O)O
InChIKey: BNWKMHUFFKDAMV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA4 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): Cc1cccc2cc(-c3cccc(Br)c3)oc12
InChIKey: RWDZKTMZXMKQBM-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 insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.16, ALogP 5.17, HBA 1, HBD 0, PSA 13.14, QED 0.6
Compound (SMILES): CN1CCC2(CC1)CN(Cc1ccc(C(=O)NO)cc1)c1ccccc12
InChIKey: ULHYNLKHNCSKKB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant N-terminal GST-tagged full length HDAC6 expressed in insect SF9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorescence-based assay
Measurement: IC50 = 203.8 nM (pChEMBL 6.690000057220459)
Descriptors: MW 351.45, ALogP 2.79, HBA 4, HBD 2, PSA 55.81, QED 0.66
Compound (SMILES): CCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccccc2)n1
InChIKey: ZZFFNCPKXSRXFP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.89, ALogP 6.79, HBA 5, HBD 2, PSA 73.31, QED 0.32
Compound (SMILES): N#Cc1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: YUPVWFZFGXUHHN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 302.7, ALogP 3.82, HBA 5, HBD 2, PSA 87.87, QED 0.75
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCC4CCCCC4)c32)cc([N+](=O)[O-])c1O
InChIKey: FISHZDXXBNLZGT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.47, ALogP 3.76, HBA 8, HBD 3, PSA 160.32, QED 0.45
Compound (SMILES): CCCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: JQPYWFPJAZZKAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.85, ALogP 4.38, HBA 6, HBD 1, PSA 86.47, QED 0.54
Compound (SMILES): Cc1ccc(Nc2c(N)oc3cnccc23)cc1Cl
InChIKey: UXUZVWWSJUVPEG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 273.72, ALogP 4.12, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN3CCOCC3)cc2)n(CCC)c1=O
InChIKey: WIFPAFBKIWYNGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 581.72, ALogP 1.46, HBA 11, HBD 1, PSA 115.86, QED 0.32
Compound (SMILES): N#Cc1cnc(Nc2cccc(Br)c2)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: PEECWLPFIWMHGW-MIGBHEELSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells transfected with pGL3-IL2 pro 43 plasmid assessed as suppression of IL-2 production after 14 hrs by firefly luciferase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.39, ALogP 4.42, HBA 6, HBD 3, PSA 99.65, QED 0.62
Compound (SMILES): Nc1nc2oc3ccc(C4CCCCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: UAVIDUCFDBSNEX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.36, ALogP 3.67, HBA 5, HBD 2, PSA 106.42, QED 0.69
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCNC(=O)NC(CO)(CO)CO)cc1
InChIKey: CSTNPWDBBVIJSR-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 30 mins by microbeta counting method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 550.61, ALogP -1.64, HBA 10, HBD 10, PSA 212.2, QED 0.15
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F
InChIKey: VPXFTBZVQMXNLH-GQTRHBFLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human NCI-H292 cells assessed as reduction in conversion of AMP to adenosine incubated for 30 mins by malachite green reagent based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 461.67, ALogP 0, HBA 10, HBD 5, PSA 203.14, QED 0.28
Compound (SMILES): Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)ccc1F
InChIKey: GMYYEECYZOZSRB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 367.32, ALogP 4.49, HBA 4, HBD 2, PSA 63.32, QED 0.31
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2O)c1
InChIKey: TWWVYJCIKYFEJM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 205.17, ALogP 0.67, HBA 5, HBD 2, PSA 88.24, QED 0.75
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIKey: IJXPOPOFXJXXMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 5577 nM (pChEMBL 5.25)
Descriptors: MW 490.58, ALogP 2.92, HBA 5, HBD 2, PSA 76.12, QED 0.5