lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC1COc2cc(OCCCOc3ccccc3F)ccc21
InChIKey: YIVYXJDRUIQGQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 346.35, ALogP 3.62, HBA 4, HBD 1, PSA 64.99, QED 0.74
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccnc(C#N)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: AJDWHCKBPZAYQS-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 414.4, ALogP 4.17, HBA 8, HBD 2, PSA 112.3, QED 0.65
Compound (SMILES): COc1cncc2oc(N)c(Nc3ccc(F)c(Cl)c3)c12
InChIKey: XULOVWXYWGQFTE-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 307.71, ALogP 3.95, HBA 5, HBD 2, PSA 73.31, QED 0.77
Compound (SMILES): Clc1ccccc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: NMTSIFPNIVXUAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 341.85, ALogP 3.63, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(F)c3cccnc23)c2ccc(C#N)cc21
InChIKey: STHFKBWMSGXLJU-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 678.75, ALogP 4.85, HBA 10, HBD 0, PSA 128.96, QED 0.22
Compound (SMILES): c1cn(-c2ncnc3c2cnn3CCN2CCCCC2)cn1
InChIKey: JBHAFGOUUNCIMT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 13803 nM (pChEMBL 4.860000133514404)
Descriptors: MW 297.37, ALogP 1.5, HBA 7, HBD 0, PSA 64.66, QED 0.73
Compound (SMILES): COc1cccc(C(=O)NCc2cc(-c3cn4c(n3)CCC4)ccc2OC2CCC2)c1
InChIKey: VDRHHZQQKHUNMM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 417.51, ALogP 4.37, HBA 5, HBD 1, PSA 65.38, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)O)ccc6o5)cc4)cc3)nc2c1
InChIKey: XNZXPGQSRYOIPE-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 562.54, ALogP 6.2, HBA 7, HBD 4, PSA 167.79, QED 0.17
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2cnn(-c3ccccc3)c2)cc1
InChIKey: RJXYSCSIUYFTNS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.56, ALogP 1.62, HBA 9, HBD 2, PSA 136.67, QED 0.33
Compound (SMILES): CCCCCCc1ccc(-c2ccc(C(=O)N3CC(CN)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B(O)O)[C@@H](C)O)cc2)cc1
InChIKey: HDLDCBRJPXNIRS-MKHADTFGSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 765.72
Compound (SMILES): CCC1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21
InChIKey: INUMHURQTSNMFM-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 459.57, ALogP 4.95, HBA 7, HBD 1, PSA 69.54, QED 0.58
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)cc3)C3CC3)cn2)c1
InChIKey: QMWNMEXTTOKHRE-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 396.88, ALogP 3.96, HBA 5, HBD 1, PSA 71.25, QED 0.62
Compound (SMILES): O=C(O)CCNS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: HPJBIVZTCKTPHX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 298.15, ALogP 1.75, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CNC(=O)COC)c(C3CC3)cc12
InChIKey: NZYQZUJRSDVKPE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA polymerase
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 411.43, ALogP 3.13, HBA 5, HBD 2, PSA 93.46, QED 0.62
Compound (SMILES): CC1CCCC1N(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: QVRCOYUUCFEVFM-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 400.54, ALogP 3.61, HBA 4, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): O=S(=O)(CC(F)F)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: JZRVTKBPKIKPLC-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 = 6956 nM (pChEMBL 5.159999847412109)
Descriptors: MW 448.49, ALogP 3.85, HBA 5, HBD 1, PSA 75.68, QED 0.42
Compound (SMILES): CCOC(=O)CNC(=O)NC1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: SOOVPGMXAVWDGR-ONEGZZNKSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 522.05, ALogP 4.59, HBA 6, HBD 2, PSA 88.49, QED 0.32
Compound (SMILES): Nc1nc2oc3ccc(C4CCCCC4)cc3c(=O)c2cc1-c1nn[nH]n1
InChIKey: RSOFTPCUQSPDOD-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.39, ALogP 3.15, HBA 7, HBD 2, PSA 123.58, QED 0.52
Compound (SMILES): CCCCCN1CCN(C2CCCCC2)CC1
InChIKey: RMDBBSIXVQMZGI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 238.42, ALogP 3.13, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): NC(=O)c1cc[n+](CCCC[n+]2ccc(/C=N/O)c(Cl)c2)cc1.[Br-].[Br-]
InChIKey: HMGKZCJXJIYTOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric method
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 334.81, ALogP 1.3, HBA 3, HBD 2, PSA 83.44, QED 0.26
Compound (SMILES): Cc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: RIIXMSYJNNGZCF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.3, ALogP 4.46, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): N#Cc1cccnc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: AQYXRIKJAPZXCU-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 429.91, ALogP 4.42, HBA 6, HBD 0, PSA 66.45, QED 0.48
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIKey: MVLOBPPFCUCBHT-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.64, ALogP 5.48, HBA 7, HBD 1, PSA 69.54, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1ccccc1O
InChIKey: ARYJEILLDLVXFK-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 412.92, ALogP 6.06, HBA 5, HBD 2, PSA 62.22, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2cccc(O)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: DEZMPVHLSZCMKN-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 350.32, ALogP 4.47, HBA 4, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCC=CCc2cc(ccc2O)C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCCN)C(=O)N1)C(=O)O
InChIKey: ZKRKFXDQYGITTK-IRGGMKSGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell membranes after 60 mins by gamma-counting method
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 658.8, ALogP 0.1, HBA 9, HBD 7, PSA 226.41, QED 0.12
Compound (SMILES): Cc1ccccc1-c1c(C(OC(C)(C)C)C(=O)O)c(C)nc2ccccc12
InChIKey: PZZKUMAYWLWVSB-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 363.46, ALogP 5.46, HBA 3, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LKQWOHYTZVPINL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21insect cells using poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ELISA
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 556.63, ALogP 2.59, HBA 11, HBD 2, PSA 126.62, QED 0.25
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: RGYUMKWHYSXZLT-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 519.1, ALogP 4.59, HBA 7, HBD 2, PSA 76.21, QED 0.35
Compound (SMILES): Cn1ccnc1C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: ICACCKWBSHIIMF-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 511.03, ALogP 5.01, HBA 6, HBD 0, PSA 58.67, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3OC(=O)N(c4cccc(OC)c4)[C@H]3C2)cc1
InChIKey: WAYASONETPMRAX-MYOWWLDYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: Ki = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 681.81, ALogP 4.61, HBA 9, HBD 2, PSA 143.94, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: QPWZRFFNIVULOO-MOPGFXCFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 817.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 279.43, ALogP 4.63, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CCN(C)C(=N)NCCCC[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: KCNUOKQROKOLNA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 872.04, ALogP -1.66, HBA 10, HBD 11, PSA 303.06, QED 0.02
Compound (SMILES): CCC(N)(CC)C12CC3CC(CC(C3)C1)C2
InChIKey: ZAIZCHYKRRIKLQ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel by isothermal calorimetric titration
Measurement: Kd = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 221.39, ALogP 3.72, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H](C(F)(F)F)C1
InChIKey: RVOJQEIQJNFPRH-VIFPVBQESA-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 337.32, ALogP 2.38, HBA 4, HBD 0, PSA 55.84, QED 0.83
Compound (SMILES): COCCc1c[nH]c2ncnc(-c3ccc4c(c3)C(NC#N)CC4)c12
InChIKey: JTXSGJOTLSEIGR-UHFFFAOYSA-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 ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.4, ALogP 2.87, HBA 5, HBD 2, PSA 86.62, QED 0.55
Compound (SMILES): COc1nc(N2CCSCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: MWHLYEWPBNPDLM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system after 1 hr by mobility shift assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 522.06, ALogP 3.95, HBA 10, HBD 3, PSA 121.37, QED 0.4
Compound (SMILES): c1ccc(CN(CCc2c[nH]c3ccccc23)CC2CCCCC2)cc1
InChIKey: JUELMOYHZBVAKK-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 channel currents by whole cell patch clamp method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 346.52, ALogP 5.79, HBA 1, HBD 1, PSA 19.03, QED 0.57
Compound (SMILES): Fc1cccc(F)c1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: AWLSCRCZNBSDKA-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 439.89, ALogP 5.43, HBA 4, HBD 0, PSA 29.77, QED 0.42
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)NCc1ccc(F)cc1)n(C)c(=O)n2C
InChIKey: HJRSXSGULYKETP-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to recombinant human BAZ2B (S2054 to S2168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.41, ALogP 1.8, HBA 5, HBD 1, PSA 73.1, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PDNSYHBRQFJQSV-JVVMDBNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 630.79, ALogP 1.43, HBA 7, HBD 7, PSA 202.66, QED 0.11
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(-c4ccccc4)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: WTQROKONFNCZLX-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 527.5, ALogP 6.75, HBA 7, HBD 2, PSA 88.51, QED 0.27
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: SJGBTEZXJDXVTM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.6, ALogP 4.36, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: RLCMCSRITHGBDP-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.9, ALogP 4.43, HBA 6, HBD 2, PSA 97.39, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3c(-c4ccc(F)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cc1
InChIKey: CCMODTDNCPNVFN-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 520.61, ALogP 5.77, HBA 5, HBD 0, PSA 50.08, QED 0.29
Compound (SMILES): O=c1[nH]c(SCc2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIKey: RXBRGKWVJMNNHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.34, ALogP 4.23, HBA 3, HBD 1, PSA 45.75, QED 0.57
Compound (SMILES): Clc1ccc(-c2nc3ccc(C4COC4)cn3c2CN2CCOCC2)cc1
InChIKey: MWNRQEBOQGYZMU-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 383.88, ALogP 3.6, HBA 5, HBD 0, PSA 39, QED 0.69
Compound (SMILES): O=C(c1ccncc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1
InChIKey: KGAHOKNCHNYPRV-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 471.99, ALogP 4.89, HBA 5, HBD 0, PSA 53.74, QED 0.42
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)c(N)nn1C(=O)C1CCC1
InChIKey: IRRUXSOFQFKKJL-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 324.21, ALogP 4.19, HBA 4, HBD 1, PSA 60.91, QED 0.9
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: KPJYOHUNPRHGGZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.51, ALogP 3.91, HBA 6, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(-c2cn3c(n2)CCC3)cc1
InChIKey: MQCINXVRFIDBMO-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 118000 nM (pChEMBL 3.930000066757202)
Descriptors: MW 241.29, ALogP 2.45, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): COc1ccc(-c2ccc(O)c(/C(=N/O)c3ccccc3)c2)cc1F
InChIKey: WNBLDNZSASPURG-LSDHQDQOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 337.35, ALogP 4.43, HBA 4, HBD 2, PSA 62.05, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CC(CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
InChIKey: AXDZZLUVSPAEMM-JWBWAENZSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 716.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 3390.99
Compound (SMILES): COc1ccc(C2=C(C#N)C3=NC4=Nc5ccc(S(=O)(=O)N6CCOCC6)cc5C4=NC3C(O)=C2C#N)cc1
InChIKey: ADQDJQPRNJWPEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HepG2 cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 540.56, ALogP 2.7, HBA 10, HBD 1, PSA 160.73, QED 0.62
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccnc(C(=O)OC)c3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: CGBNPMZFTROLIN-SZMVWBNQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 437.54, ALogP 4.36, HBA 8, HBD 2, PSA 102.16, QED 0.53
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)CC1CCCCO1
InChIKey: GOFQKQGRVMBJPM-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 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 416.54, ALogP 2.99, HBA 5, HBD 1, PSA 71.77, QED 0.64
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]nc(Br)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: QFIDHFIZJJKSFN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotin-labelled STK as substrate measured after 45 mins by HTRF method
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 539.27, ALogP 3.39, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): O=C(c1ccnnc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1
InChIKey: SDWMUBBWKSBMNH-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 472.98, ALogP 4.28, HBA 6, HBD 0, PSA 66.63, QED 0.43
Compound (SMILES): Clc1ccc(COc2cncc(C3=CCNCC3)c2)c(Cl)c1
InChIKey: SGWBZQSZGBEUIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 335.23, ALogP 4.34, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc3cn[nH]c3c2)c1
InChIKey: LMWRRFGBEDJAGG-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 305.3, ALogP 2.51, HBA 5, HBD 2, PSA 96.69, QED 0.61
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)n1
InChIKey: KYOIGHSNTIJBPW-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HA/FLAG/His-tagged Hhat (unknown origin) expressed in human 293T cells using biotinylated Shh peptide as substrate pretreated for 20 mins followed by [125I]-iodo-palitoylCoA/substrate addition measured after 1 hr by gamma counting method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 357.52, ALogP 3.56, HBA 4, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: SABRWCPOJMGVSW-SSBGXSNMSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 3.472 nM (pChEMBL 8.460000038146973)
Descriptors: MW 3617.18
Compound (SMILES): Cl.O=C(CCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: MYYLPGWNZJTZAE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 307.44, ALogP 4.21, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C(O)c1ccnc(-n2nc(C3CCCC3)cc2O)c1
InChIKey: PVQPINFUKHIDOU-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 273.29, ALogP 2.33, HBA 5, HBD 2, PSA 88.24, QED 0.9
Compound (SMILES): N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(N)cc1
InChIKey: KKDIUYHSSHULPQ-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 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.43, ALogP 2.43, HBA 5, HBD 1, PSA 87.19, QED 0.83
Compound (SMILES): CC1(C)CCOc2c(Cl)cc(CN3CCC4(CC3)CC(=O)N(c3ccc(C(=O)O)cc3)C4)cc21
InChIKey: SPKKAJSHCXENCX-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 483.01, ALogP 5.12, HBA 4, HBD 1, PSA 70.08, QED 0.65
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C2CC2)cc1
InChIKey: UWUTURLDMHWALT-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 319.36, ALogP 3.72, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1
InChIKey: WSLXBZIFAXISNU-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.84, ALogP 2.23, HBA 6, HBD 1, PSA 101.84, QED 0.69
Compound (SMILES): N#Cc1cn(C(=O)c2cccc(C(F)(F)F)c2)c2ncccc12
InChIKey: NPZVKALZLNFWTR-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 315.25, ALogP 3.62, HBA 4, HBD 0, PSA 58.68, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: NWWGRFJDWPVSON-CJSHHNLHSA-N
Target: Adapter molecule crk (SINGLE PROTEIN), Homo sapiens
UniProt: P46108
Assay: Binding affinity to human c-CRK N-terminal SH3 domain expressed in Escherichia coli BL21 (DE3) by tryptophan fluorescence quenching assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1100.38
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1F)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: QKMNIHGFGKUXOB-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 = 1986 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.51, ALogP 3.76, HBA 4, HBD 1, PSA 62.54, QED 0.49
Compound (SMILES): COCCc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1
InChIKey: KCLSIFXAYSCOTP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.41, ALogP 6.05, HBA 4, HBD 0, PSA 61.6, QED 0.32
Compound (SMILES): CCCCCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
InChIKey: JYQYHHCHDNASOQ-FDDCHVKYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.57, ALogP 4.94, HBA 6, HBD 3, PSA 114.9, QED 0.33
Compound (SMILES): O=C(CCP(=O)(O)O)N1C[C@@H](n2cnc3c(O)ncnc32)[C@H](OC[C@@H](O)P(=O)(O)O)C1
InChIKey: XXJLQNZZPDHXLI-KKZNHRDASA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHQ9
Assay: Inhibition of Mycobacterium tuberculosis recombinant N-terminal 6His-tagged HGPRT expressed in Escherichia coli BL21 (DE3) using fixed concentration of guanine and variable concentrations of PRib-PP as substrate by spectrophotometric analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.3, ALogP -1.64, HBA 10, HBD 6, PSA 228.66, QED 0.23
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc(OC)c1OC
InChIKey: KMYOAEHYUXYIDS-ONNFQVAWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 989 nM (pChEMBL 6)
Descriptors: MW 505.52, ALogP 4.03, HBA 8, HBD 1, PSA 101.55, QED 0.31
Compound (SMILES): CCCCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: HVFLPPJKEKZOJO-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 413.43, ALogP 3.37, HBA 8, HBD 3, PSA 160.32, QED 0.34
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cccc(C#N)c3)cnc21
InChIKey: ISFITSUZCGBHNN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.56, ALogP 4.59, HBA 5, HBD 1, PSA 91.02, QED 0.62
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XBXVQHBAWKNJDL-MVGAOACFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 765.86, ALogP 2, HBA 13, HBD 3, PSA 213.17, QED 0.13
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCc3ccccn3)cc2)n(CCC)c1=O
InChIKey: VDZKSPBCLHGFGO-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 573.7, ALogP 2.77, HBA 10, HBD 1, PSA 116.28, QED 0.26
Compound (SMILES): Cc1cccc2c(CN3CCC4(CC3)CC(=O)N(c3ccc(C(=O)O)cc3)C4)cn(C(C)C)c12
InChIKey: WWHVUNSPEAIOKH-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 459.59, ALogP 5.25, HBA 4, HBD 1, PSA 65.78, QED 0.57
Compound (SMILES): CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1cccc(F)c1
InChIKey: VCBONARXZAKCOR-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 354.38, ALogP 2.91, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(c3cccc4ccccc34)CC2)C1=O
InChIKey: ZBOIINMMAKPIPZ-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 476.55, ALogP 2.93, HBA 5, HBD 2, PSA 76.12, QED 0.54
Compound (SMILES): CC(Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)c1cccc(C(F)(F)F)c1
InChIKey: OUNUKDITMWXSMU-PZORYLMUSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 496.46, ALogP 6.35, HBA 6, HBD 2, PSA 75.62, QED 0.37
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccc(C(F)(F)F)cc1
InChIKey: XRDQQWGROHCCAE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using STK S2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 854.4 nM (pChEMBL 6.070000171661377)
Descriptors: MW 390.39, ALogP 4.47, HBA 6, HBD 2, PSA 78.85, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIKey: IYTCMWSUAKFEFW-SDNWHVSQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.52, ALogP 4.5, HBA 4, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c(F)c1
InChIKey: TVOKPAHWCXXTHY-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 327.31, ALogP 2.99, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): COC(=O)CCCCCCOc1ccc(Nc2nccc(-c3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: DKKLKPICUNUVME-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 5.35, HBA 7, HBD 2, PSA 102.44, QED 0.28
Compound (SMILES): N#CN[C@@H]1CCOc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: XUOPPKZGCWSZIU-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 291.31, ALogP 2.52, HBA 5, HBD 2, PSA 86.62, QED 0.56
Compound (SMILES): COc1ccc(OC)c(Nc2cc(NC(=O)CCCC(=O)O)ncn2)c1
InChIKey: OPMJZYMIFGATSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR del 747-750 mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 2.43, HBA 7, HBD 3, PSA 122.67, QED 0.62
Compound (SMILES): CCc1ccnc(COc2ccc(C(C)=O)cc2-c2ccc3c(c2)CCNCC3)c1
InChIKey: LYMYUDCINDYGMQ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.52, ALogP 4.78, HBA 4, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(C(N)=O)cc1)CC2
InChIKey: HFBUDRQPMNDKTM-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 397.48, ALogP 2.07, HBA 5, HBD 3, PSA 104.89, QED 0.59
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3ccnc(C)c3)nccc2c1N(C(=O)OCC)c1ccc(F)c(F)c1
InChIKey: WWZRRDKAFTXPAF-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 496.47, ALogP 6.34, HBA 7, HBD 1, PSA 106.79, QED 0.33
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)nc3)n2)C1
InChIKey: NPVOXDMBBLENKF-JZXOWHBKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.56, ALogP 1.81, HBA 8, HBD 3, PSA 125.71, QED 0.53
Compound (SMILES): CNC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: KCPGOVSYAZCUIV-QPJJXVBHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Competitive inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.32, ALogP 2.98, HBA 5, HBD 4, PSA 102.93, QED 0.44
Compound (SMILES): CCc1nccc2c(Nc3ccc(F)c(C(F)(F)F)c3)c(N)oc12
InChIKey: QHLAGKNDZROPNK-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 339.29, ALogP 4.87, HBA 4, HBD 2, PSA 64.08, QED 0.67