lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(OCc2ccc(F)cc2)c2nn[nH]c2n1
InChIKey: UIBCMOUGSPKDTD-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 260.23, ALogP 1.05, HBA 6, HBD 2, PSA 102.6, QED 0.73
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(OC)nc3ccccc23)CC1
InChIKey: APHQYNNBZYTCSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4R in Dunkin-Hartley guinea pig straitum nuclear membranes after 2 hrs by filter binding method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.48, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): FC1(F)CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: PDXMOPYZKDLAPA-NSHDSACASA-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 R132H 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 505.37, ALogP 5.71, HBA 7, HBD 2, PSA 88.51, QED 0.43
Compound (SMILES): O=c1cc(Sc2ccc(C(F)(F)F)cc2)[nH]c(=O)n1O
InChIKey: JJECKSIAAGWBER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 304.25, ALogP 1.94, HBA 5, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): CNc1ncc(C(=O)NNc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: REOHRGISVBVLES-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 349.35, ALogP 2.18, HBA 8, HBD 3, PSA 109.38, QED 0.47
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCC(=O)c3ccccc3)cc2)S1
InChIKey: CBSOPWMHWCBQLT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-FRET competitive binding assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 341.39, ALogP 2.84, HBA 5, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1
InChIKey: XQNBRKJAXBTZMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) as substrate measured after 45 minutes by Kinase-Glo luminescent assay
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 591.04, ALogP 7.94, HBA 7, HBD 2, PSA 93.21, QED 0.2
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cccc2ccccc12)NC1CCCCC1
InChIKey: MBFLWFXELLBKJM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 459.55, ALogP 4.05, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): CNc1cc2c(cn1)cc(-c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)c(=O)n2C1CCOC1
InChIKey: BIYLXMSIYSWZMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.57, ALogP 5.14, HBA 8, HBD 3, PSA 123.31, QED 0.33
Compound (SMILES): N=C(N)NCCCCCNc1noc(Cc2c[nH]c3cc(Br)ccc23)n1
InChIKey: SSDJERJRAHRKGJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.32, ALogP 2.97, HBA 5, HBD 5, PSA 128.64, QED 0.21
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)C[C@@]1(F)c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: QRFHENUEIOKNGY-PEBXRYMYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using [3H]-cGMP as substrate after 1 hr by scintillation counting method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.47, ALogP 2.93, HBA 6, HBD 1, PSA 76.04, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)cc1
InChIKey: SUJAVHKQXMKMTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 406.48, ALogP 5.11, HBA 4, HBD 2, PSA 88.52, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1cn(C(=O)C2CC2)c2ncccc12
InChIKey: YAQCMERNUDLGCS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.34, ALogP 3.34, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): CN([C@H](CO)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: RBSBFSSVQNRTAB-OAQYLSRUSA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 656.63, ALogP 5.05, HBA 6, HBD 3, PSA 135.45, QED 0.16
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC2(CC1)OCc1ccccc12
InChIKey: OZHCJLHTDAODNY-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.43, ALogP 2.63, HBA 5, HBD 0, PSA 65.07, QED 0.81
Compound (SMILES): CNS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)cc(OC)c2)cc1
InChIKey: CLNUUFJIZXGGHT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 382.87, ALogP 2.23, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): COc1cccc(-c2ccc(Nc3cc(=O)n(O)c(=O)[nH]3)cc2)c1
InChIKey: PAYHGQLCBWRTFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 325.32, ALogP 2.19, HBA 6, HBD 3, PSA 96.35, QED 0.64
Compound (SMILES): C[C@H]1O[C@@H]2C[C@](O)([C@H]1O)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4
InChIKey: NEPZGORZKOUWMU-BWNIXSQGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.47, ALogP 3.18, HBA 7, HBD 4, PSA 108.88, QED 0.29
Compound (SMILES): CC1CC(=O)N2CCCc3cc(CCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc1c32
InChIKey: MWGXDVJEZYRXAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 475.61, ALogP 5.96, HBA 4, HBD 0, PSA 49.58, QED 0.41
Compound (SMILES): Cc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: DBNRSQHWQKIXGR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 203.2, ALogP 1.27, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CC(NC1=NN=C(c2ccc3[nH]c(=O)[nH]c3c2)CS1)c1ccccc1
InChIKey: ARZSEJWAYZPZPI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.44, ALogP 3.01, HBA 5, HBD 3, PSA 85.4, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]c(-c3ccncc3Cl)nc21
InChIKey: JXTHAWPEQYMGJE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 309.71, ALogP 2.9, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): Brc1ccc(Nc2ccc(CN3CCC4(CC3)OCCc3sccc34)cc2)cc1
InChIKey: ACWHQZBPZWADKQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-S1 cells by automated planar chip-based electrophysiology
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.45, ALogP 6.32, HBA 4, HBD 1, PSA 24.5, QED 0.48
Compound (SMILES): CC(C)CNC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZOSAFNRZZXOBHV-XYPUQJIVSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 872.04, ALogP -1.76, HBA 10, HBD 12, PSA 311.85, QED 0.02
Compound (SMILES): CC1CCN(CC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1
InChIKey: RMZGPEIRUDUNDH-HDMKZQKVSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.45, ALogP 3.48, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O
InChIKey: WKWJMPGMWAQUAL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAcAMC as substrate by fluorescence assay
Measurement: IC50 = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 446.51, ALogP 2.31, HBA 5, HBD 2, PSA 94.88, QED 0.46
Compound (SMILES): CCOc1nc(Cl)ccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
InChIKey: VBBBMBNPLKHHEO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 646.13, ALogP 3.61, HBA 11, HBD 0, PSA 141.85, QED 0.26
Compound (SMILES): CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: KGVDWEZLAHTJSJ-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 490.6, ALogP 6.53, HBA 6, HBD 1, PSA 66.3, QED 0.43
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)C(=O)N(CC(=O)O)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C
InChIKey: RDTCMFBCOBFOGW-IIQVFVSRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 4050.51
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1ccccc1OCC(=O)O
InChIKey: QOZQWDYXMBAUNZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCCNc1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C)(C)C)c1
InChIKey: NKBKHPKUTLUOPD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.59, ALogP 6.01, HBA 5, HBD 3, PSA 96.26, QED 0.29
Compound (SMILES): Oc1nc(OCc2ccccc2)c2nn[nH]c2n1
InChIKey: ZWFFWLONZYPHOS-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 243.23, ALogP 1.03, HBA 6, HBD 2, PSA 96.81, QED 0.71
Compound (SMILES): CC1CCCCC1NC(=O)Nc1cccnc1Oc1ccccc1C(C)(C)C
InChIKey: QSVAQKJEYCDJLU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 (unknown origin) expressed in human 1321N1 cells assessed as induction of calcium stimulation by fluo-4 dye based assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 381.52, ALogP 5.87, HBA 3, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CN6CCN(c7cccc(C(F)(F)F)c7)CC6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: IXTXNZQVMYATSH-NGMSDGMHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant N-terminal His6-tagged human Pin1 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 740.95, ALogP 8.66, HBA 6, HBD 1, PSA 87.15, QED 0.3
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIKey: QVAYMJDZQBQRGP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 349.33, ALogP 4.35, HBA 4, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CC(C)(C)C)c32)cc([N+](=O)[O-])c1O
InChIKey: SZKDXWMBTWXHLI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 399.41, ALogP 2.84, HBA 8, HBD 3, PSA 160.32, QED 0.52
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(C(F)(F)F)cc1
InChIKey: HRESUJLABXUVMB-BENRWUELSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 342.3, ALogP 2.69, HBA 5, HBD 0, PSA 70.4, QED 0.47
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(Nc3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: WFMXEEPSEBBFMS-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.55, ALogP 3.53, HBA 6, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): O=C(OCC1CCOCC1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC2CCOCC2)[C@H]1c1ccccc1
InChIKey: OXQRKBRWFWOYIB-PCYFZWJMSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.61, ALogP 4.74, HBA 6, HBD 0, PSA 71.06, QED 0.5
Compound (SMILES): O=c1cc(Cc2cccc(-c3cccc(C(F)(F)F)c3)c2)[nH]c(=O)n1O
InChIKey: GUNGFBXSCWXWKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.31, ALogP 3.05, HBA 4, HBD 2, PSA 75.09, QED 0.7
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1cc(F)cc(F)c1
InChIKey: CIMJQNRQKRVJNM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.32, ALogP 4.49, HBA 5, HBD 2, PSA 76.97, QED 0.58
Compound (SMILES): S=C(N/N=C/c1ccc2c(c1)OCO2)Nc1cccc2ccccc12
InChIKey: VMHFHMUETQGPBD-RGVLZGJSSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of recombinant Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 349.42, ALogP 3.89, HBA 4, HBD 2, PSA 54.88, QED 0.43
Compound (SMILES): Cc1ccc(C2=Nc3c(n[nH]c3C)Nc3nc(N4CCCCC4)ncc32)cc1
InChIKey: MPSOTLJRIZYQCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal His6-tagged KDR (790 to end residues) expressed in baculovirus infected Sf21 insect cells after 60 mins by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.46, ALogP 4.03, HBA 6, HBD 2, PSA 82.09, QED 0.55
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3occc3c2=O)CC1
InChIKey: JMRDJXMTKLVLQV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 381.43, ALogP 1.98, HBA 6, HBD 1, PSA 88.57, QED 0.73
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: GGWONWDLXWAMAR-ZBJSNUHESA-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 measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.55, ALogP 5.63, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cccc(Cl)c1
InChIKey: WHDIGPINEOYMPY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 313.74, ALogP 3.5, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): C[N+](C)(CC#CCOc1ccon1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: MJMPSKTZRSUNBA-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 524.71, ALogP 4.24, HBA 5, HBD 0, PSA 72.64, QED 0.14
Compound (SMILES): Nc1ccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: QHTCXINUJQYURQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.4, ALogP 1.68, HBA 5, HBD 5, PSA 111.37, QED 0.44
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: ZXRTUAYDQBCOPH-UWSKWSKGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 439.53, ALogP 3.96, HBA 5, HBD 0, PSA 66.65, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(O)(c2cncc3ccccc23)C1
InChIKey: QSDXTNLLQBSGJJ-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.41, ALogP 1.86, HBA 6, HBD 1, PSA 88.96, QED 0.74
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc2ccccc2oc1=O
InChIKey: OBJRJUKJRPILMZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 473.62, ALogP 3.68, HBA 5, HBD 0, PSA 57, QED 0.49
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccsc2)cc1
InChIKey: HNJPWFZNUDBUJY-SYZQJQIISA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 477.63, ALogP 5.45, HBA 5, HBD 1, PSA 59, QED 0.42
Compound (SMILES): Clc1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1Cl
InChIKey: JHUVNOIUTLYUSM-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 labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 345.19, ALogP 3.57, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CN(C)CCONC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: CVNWSNGCVOUENY-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 526.6, ALogP 2.45, HBA 8, HBD 2, PSA 118.45, QED 0.17
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](c3c(O)cc(/C=C/c4ccc(O)cc4O)cc3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)c1O
InChIKey: HGFWVFTZYRJFRI-QMJWHCKBSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 650.72, ALogP 7.73, HBA 9, HBD 8, PSA 178.91, QED 0.05
Compound (SMILES): CCN(CC)C(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HVMANEFNYSDNTP-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP -2.05, HBA 10, HBD 11, PSA 303.06, QED 0.03
Compound (SMILES): Cn1nc(C2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)c2cccnc21
InChIKey: OGCQRDZZRZGQJZ-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.41, ALogP 1.49, HBA 7, HBD 0, PSA 86.55, QED 0.69
Compound (SMILES): CC1CC(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)C1
InChIKey: RHOKIXZNQNOOAG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.5, ALogP 3.49, HBA 4, HBD 1, PSA 62.54, QED 0.66
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: AFDHXMJDHQVEHD-OALUTQOASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 575.55, ALogP 1.22, HBA 7, HBD 6, PSA 215.33, QED 0.16
Compound (SMILES): O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: GVZKTEGYBIZGFB-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 449.5, ALogP 3.78, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ncon4)cn3c2CN2CCOCC2)cc1
InChIKey: UKZUWRYOSRTRBQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 395.85, ALogP 3.54, HBA 7, HBD 0, PSA 68.69, QED 0.53
Compound (SMILES): OCc1nc2ccc(-c3ccccc3)cn2c1CN1CCOCC1
InChIKey: ZSGLTDALTJMIMI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 2.33, HBA 5, HBD 1, PSA 50, QED 0.8
Compound (SMILES): O=C(O)c1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc1
InChIKey: WCCPZEOFGDGTBI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as reduction in menthol-induced calcium flux incubated for 60 mins by Fluo-4 NW-dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 5.01, HBA 2, HBD 2, PSA 56.33, QED 0.52
Compound (SMILES): c1cncc(-c2csc(-c3cccnc3)c2)c1
InChIKey: KKVKVCZEAYHBCN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human Dyrk1A expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 238.31, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCNC(=O)c1cccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n12
InChIKey: BDAPMDVLAVZJOC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.89, ALogP 3.24, HBA 5, HBD 1, PSA 58.87, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(O)cc(-n4ccnc4)c3)cc2)CC1
InChIKey: VRGRKVWUFVAKCS-NSCUHMNNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 388.47, ALogP 3.42, HBA 5, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2C(C)(C)Oc2ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: LHTSLMHEFKNOOX-PXDATVDWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 498.51, ALogP 3.95, HBA 6, HBD 0, PSA 69.36, QED 0.55
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: ULIFKFINBONNST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7 cells assessed as reduction in AKT phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.45, ALogP 2.44, HBA 8, HBD 1, PSA 126.45, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: KYGSCLFHNXEJAW-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 by stopped flow CO2 hydration assay
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 378.8, ALogP 1.07, HBA 5, HBD 3, PSA 130.72, QED 0.69
Compound (SMILES): Cc1csc(NC(=O)c2ccc(CNc3ccc(Cl)cc3)cc2)n1
InChIKey: QHWTUKKWKMORTI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 357.87, ALogP 4.97, HBA 4, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(C)cc1N(C)CCN(C)C
InChIKey: BTEUMWKVAJYDHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type human EGFR using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.63, ALogP 4.96, HBA 7, HBD 2, PSA 78.32, QED 0.25
Compound (SMILES): COc1cc2c(N3CCN(C)CC3)nc(N(C)C)nc2cc1OC1CCCC1
InChIKey: ZZGVWTLFUIXYPH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.51, ALogP 2.78, HBA 7, HBD 0, PSA 53.96, QED 0.78
Compound (SMILES): O=C(c1cccnc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: DJZBOQMKMDNKBE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 508.03, ALogP 5.67, HBA 5, HBD 0, PSA 53.74, QED 0.31
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CC4(C3)CC(F)(F)C4)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: MBSONQUQQPPYRL-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 R132H 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 504.45, ALogP 5.93, HBA 6, HBD 2, PSA 75.62, QED 0.49
Compound (SMILES): Cc1[nH]nc(NC(=O)c2ccccn2)c1-c1ccc(Cl)c(Cl)c1
InChIKey: HBJKUJXDSAMGCN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.21, ALogP 4.34, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CN(C)Cc1ccccc1-c1cccc(OCCN2CCCCC2)c1
InChIKey: QPYQOROYFGTEMI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.5, ALogP 4.28, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: JPNQHVNWBFPNHI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 411.82, ALogP 4.37, HBA 6, HBD 3, PSA 106.07, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](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(=O)O)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ROSXYSDJZUJAFR-QCETVNLESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2250.6
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: CMFSOZAEQZHYJF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of His6-tagged HDAC3/SMRT (395 to 489 residues) (unknown origin) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 17 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.57, ALogP 4.89, HBA 6, HBD 4, PSA 123.13, QED 0.27
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: HJCRKYCQHOQKKS-LLVKDONJSA-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 R132H 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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 494.4, ALogP 5.01, HBA 8, HBD 2, PSA 112.3, QED 0.46
Compound (SMILES): CCCCN/C(=C1/N=CN(CCOC)C1=O)c1cc2ccccc2[nH]1
InChIKey: LNUASSCCZFTXEG-ISLYRVAYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 340.43, ALogP 2.74, HBA 4, HBD 2, PSA 69.72, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)oc2ccc(O)cc12
InChIKey: XGDZSKMFVUSAOB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 351.18, ALogP 5.29, HBA 4, HBD 1, PSA 59.67, QED 0.65
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(I)c(Cl)c1
InChIKey: LHIWLYGFBQFSLH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.59, ALogP 4.41, HBA 4, HBD 2, PSA 64.08, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(NCc3cccc(Cl)c3)nc(N3CCN(CCN(C)C)CC3)nc2c1
InChIKey: CFYRYKWYJZVGTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 520.08, ALogP 4.85, HBA 8, HBD 1, PSA 73.56, QED 0.35
Compound (SMILES): O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIKey: LAZPBWIPTQDNQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1211.18
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccncc2)C(C)C(C)(C)C3)n1
InChIKey: ILAAKUYADOQGQJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 332.45, ALogP 4.71, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): C[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: XMGOEKPLSRLAAL-UCROKIRRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of beta-galactosidase derived from human peripheral blood mononuclear cell lysate using 4-methylumbelliferyl beta-D-galactopyranoside as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 161.2, ALogP -1.69, HBA 4, HBD 4, PSA 72.72, QED 0.37
Compound (SMILES): Cn1nccc1S(=O)(=O)N[C@@H]1C[C@H](NC#N)c2cc(-c3ncnc4[nH]ccc34)ccc21
InChIKey: CEVCDPUMVLQLEJ-DLBZAZTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of 1 mM ATP concentration by coupled PK/LDH assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.49, ALogP 1.89, HBA 8, HBD 3, PSA 141.38, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)c1sccc1-c1ccnc(Cl)c1
InChIKey: RWKLUHAAAMTHPG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.81, ALogP 4.7, HBA 4, HBD 0, PSA 39.19, QED 0.51
Compound (SMILES): Nc1cncc(-c2cc(-c3cccnc3)cs2)c1
InChIKey: SHHUBFYLSRKFFE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant full length human Dyrk1B expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 154.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 253.33, ALogP 3.45, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): CCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: NANQYWNJQOPNJW-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 432.36, ALogP 3.65, HBA 5, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): C=C(C)c1ccc2c(=O)c3cc(C(=O)O)c(N)nc3oc2c1
InChIKey: XQUAKFCOMISRTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 296.28, ALogP 2.65, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)/C=C/c1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
InChIKey: YVWWLJFWZOKLLA-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human N-terminal His-tagged 5-LOX expressed in Escherichia coli(Rosetta) by rhodamine 123 dye-based fluorescence assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 310.35, ALogP 4.89, HBA 4, HBD 3, PSA 73.83, QED 0.64