lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(C)C)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: XVZGPEMMXNNRMV-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 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 517.63, ALogP 6.01, HBA 7, HBD 1, PSA 69.54, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@@H]2OC(=O)N(C(C)C)C2=N)no1
InChIKey: RSRTWJBTRIQSKI-UTYWTXRGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 556.6, ALogP 2.07, HBA 8, HBD 4, PSA 166.72, QED 0.35
Compound (SMILES): CC[C@@H](C)Oc1cc(NC(C)=O)nc(SCc2ccccc2)n1
InChIKey: PDXTUJVCYNFJCO-GFCCVEGCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes measured after 180 mins
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 331.44, ALogP 3.9, HBA 5, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2cnccn2)S1
InChIKey: FSHGLCIKUZDETE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of N-terminal His6-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21 (DE3) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 279.32, ALogP 0.65, HBA 6, HBD 1, PSA 87.55, QED 0.82
Compound (SMILES): O=C(Nc1cccc(O)c1)Nc1nc2ccc(O)cc2s1
InChIKey: CBZLUUYEFNCOHU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged Dyrk1A catalytic domain expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ-NH2 peptide as substrate in presence of [gamma-32P]-ATP
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 301.33, ALogP 3.35, HBA 5, HBD 4, PSA 94.48, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCN(C)C(=O)C3)c3cc(Cl)ccc32)c(OC)c1
InChIKey: UJRFGBOKSNYQOY-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 587.05, ALogP 2.51, HBA 9, HBD 0, PSA 118.58, QED 0.41
Compound (SMILES): C[C@@H](Nc1nc(NCC(N)=O)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: YDQAYHKPLFMZEJ-MRVPVSSYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 381.36, ALogP 2.06, HBA 7, HBD 3, PSA 118.71, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)O)s1
InChIKey: VCNGNQLPFHVODE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 142.18, ALogP 1.75, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): Cc1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3COC3)c2=O)on1
InChIKey: MTOVWWKAXXWCCM-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 460.51, ALogP 0.99, HBA 9, HBD 1, PSA 125.43, QED 0.56
Compound (SMILES): CNc1nc(Nc2cnc(-n3cnc(C)c3)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIKey: KXJSRKIYGLAJTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.51, ALogP 4.86, HBA 8, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): C[C@H](Oc1cncc(-c2ccc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: NALPYUKWDSAGLV-JTQLQIEISA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 378.23, ALogP 5.31, HBA 4, HBD 1, PSA 61.03, QED 0.63
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(N)cc2)cc1
InChIKey: PGXRZMVBLFFQQS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 228.25, ALogP 2.16, HBA 3, HBD 2, PSA 78.34, QED 0.79
Compound (SMILES): Cc1[nH]nc(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: ZMBGAELSODJIRD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 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 242.11, ALogP 3.27, HBA 2, HBD 2, PSA 54.7, QED 0.81
Compound (SMILES): O=C(NO)c1ccc(CN2CC3(CCCCC3)c3ccccc32)cc1
InChIKey: MSFUCFYAMWIZCT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged full length HDAC1 expressed in insect SF9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorescence-based assay
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 336.44, ALogP 4.03, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(C)=O
InChIKey: UVXSKJCCXSNLIG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 308.85, ALogP 3.42, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): c1ccc(CC2CCN(CCCOc3ccc4ccccc4c3)CC2)cc1
InChIKey: DZIKJPGFMAJKHZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 359.51, ALogP 5.56, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(C(F)(F)F)cc1
InChIKey: VLKUKBMREASUQY-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 404.39, ALogP 3.79, HBA 5, HBD 1, PSA 71.25, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(OCCCCCCC(=O)NO)cc3)n2)cc1.Cl
InChIKey: PEVLHVVGNJJVNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 463.54, ALogP 4.68, HBA 7, HBD 4, PSA 125.47, QED 0.17
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H]1Cc1cccnc1
InChIKey: PGINAGGITAQKFI-AWEZNQCLSA-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 346.41, ALogP 2.21, HBA 5, HBD 0, PSA 68.73, QED 0.85
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC=O)[C@H]1NC(C)=O
InChIKey: SZARONLZGNTAIV-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.37, ALogP 0.59, HBA 4, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c(Cl)c1
InChIKey: BNEDYWDXODJLAY-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 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): CCCN1CC(=O)N2[C@@H](Cc3c(n(Cc4ccc(C(=O)NO)cc4)c4ccccc34)[C@@H]2C)C1=O
InChIKey: PNSCXVKMXNVVCY-AOMKIAJQSA-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 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 460.53, ALogP 2.88, HBA 5, HBD 2, PSA 94.88, QED 0.45
Compound (SMILES): COCCN(CC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21)S(C)(=O)=O
InChIKey: CIXRIBRMFSIJRB-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 = 2743 nM (pChEMBL 5.559999942779541)
Descriptors: MW 412.46, ALogP 2.34, HBA 5, HBD 1, PSA 71.77, QED 0.62
Compound (SMILES): CCNC(=O)O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1
InChIKey: MLJCYQYNSWOFIW-UTYWTXRGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 542.57, ALogP 1.5, HBA 8, HBD 4, PSA 175.45, QED 0.33
Compound (SMILES): CC(=O)Oc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIKey: WJHYFHZXMCKNHI-UKTHLTGXSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant His-tagged and SUMO-tagged Trypanosoma alternative oxidase expressed in Escherichia coli Rosetta2 using 1-ubiquinol as substrate measured over 6 mins by spectrophotometric method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 364.87, ALogP 5.33, HBA 4, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2CNC[C@@H]2OCP(=O)(O)O)c(=O)[nH]1
InChIKey: LMOOKHOOULQCAZ-RITPCOANSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using fixed concentration of guanine and variable concentrations of PRib-PP as substrate by spectrophotometric analysis
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 330.24, ALogP -1.63, HBA 8, HBD 5, PSA 168.38, QED 0.41
Compound (SMILES): CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)C(=O)O)O[C@H](CN)[C@H]1O
InChIKey: PYDLGKOEXDWDIN-ZENDNQBQSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMW7
Assay: Inhibition of Mycobacterium tuberculosis H37Rv MraY expressed in Mycobacterium smegmatis using Park's nucleotide-N-epsilon-C6-dansyl as substrate measured after 1 hr by RP-HPLC method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 929.98, ALogP -5.66, HBA 18, HBD 15, PSA 412.36, QED 0.05
Compound (SMILES): Nc1oc2c(/C=C/c3ccccc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: DWNRFKZSRHQQLX-RMKNXTFCSA-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 379.82, ALogP 6.12, HBA 4, HBD 2, PSA 64.08, QED 0.45
Compound (SMILES): NC(=O)c1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: NYWQCHYXKXCZAX-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 446.94, ALogP 4.25, HBA 5, HBD 1, PSA 72.86, QED 0.5
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(Cc2ccccc2)c1
InChIKey: QHDDTCKNYNNQSE-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 315.38, ALogP 4.74, HBA 4, HBD 2, PSA 64.08, QED 0.57
Compound (SMILES): CCCN(CC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21)S(C)(=O)=O
InChIKey: VEBZYRVLVYZURX-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 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.46, ALogP 3.11, HBA 4, HBD 1, PSA 62.54, QED 0.67
Compound (SMILES): CC1(c2cccc3ccccc23)NC(=O)N(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: NTSNTXLPUHHDIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 548.69, ALogP 4.37, HBA 5, HBD 2, PSA 76.12, QED 0.32
Compound (SMILES): [N-]=[N+]=NCCOCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)cc1
InChIKey: AUFRNXZVEPZGIH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 457.49, ALogP 5.74, HBA 6, HBD 0, PSA 106.66, QED 0.12
Compound (SMILES): O=c1ccn2c(n1)O[C@H](COc1ccc(-c3cccc(C(F)(F)F)c3)cc1)C2
InChIKey: AYYWUDDPGRDIQB-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of recombinant rat Gi-coupled mGluR2 expressed in HEK293 Flp-in-T-REx cells with Galpha16 assessed as increase in glutamate-induced forskolin-mediated cAMP accumulation after 5 mins by fluorescence analysis
Measurement: EC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.35, ALogP 3.77, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)cc1
InChIKey: GFHLUVWVWMNJTF-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 413.5, ALogP 2.26, HBA 6, HBD 1, PSA 91.42, QED 0.69
Compound (SMILES): CCS(=O)(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: HQBFYPGGEFCITG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 335.43, ALogP 1.21, HBA 5, HBD 1, PSA 82.19, QED 0.91
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C#N)c2)n1)C1CC1
InChIKey: XAPUEAYQMZYLNW-CHWSQXEVSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 348.45, ALogP 3.83, HBA 6, HBD 2, PSA 86.52, QED 0.79
Compound (SMILES): COC(=O)CCCCOc1cccc2c(C(=O)c3ccc(OC)cc3)cn(CC3CCOCC3)c12
InChIKey: OLTLDMBUAZEVQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 200.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.57, ALogP 5.03, HBA 7, HBD 0, PSA 75.99, QED 0.22
Compound (SMILES): c1nc(-c2cn[nH]c2)c2cnn(CCN3CCCCC3)c2n1
InChIKey: ACLDCCHFUGWSPL-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 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.37, ALogP 1.7, HBA 6, HBD 1, PSA 75.52, QED 0.79
Compound (SMILES): O=C(O)CCCC(=O)Nc1cc(N2CCOCC2)ncn1
InChIKey: FDPQKRUPPHXZMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 294.31, ALogP 0.51, HBA 6, HBD 2, PSA 104.65, QED 0.79
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2c([N+](=O)[O-])ccc(O)c2n1
InChIKey: UWLRAGZJMKQUGF-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 = 1611.8 nM (pChEMBL 5.789999961853027)
Descriptors: MW 517.63, ALogP 3.73, HBA 7, HBD 1, PSA 103.05, QED 0.36
Compound (SMILES): COc1ncccc1CN[C@H]1[C@@H](C)[C@@H]1c1ccccc1
InChIKey: WAEADOWZJQBKBN-MAZHCROVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using beetle luciferin derived luminogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 268.36, ALogP 2.98, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): c1ccc2c(c1)CCC(Cn1cnc(-c3cc(-c4nn[nH]n4)ccn3)c1)C2
InChIKey: BPQJRTYHBQULJV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-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 357.42, ALogP 2.93, HBA 6, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(Cl)cc1)CC2
InChIKey: WOEVFFPIBHQXIQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 388.89, ALogP 3.62, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C(c1ccccc1)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: IGICKZPCOKPPMZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 533.51, ALogP 4.88, HBA 7, HBD 2, PSA 95.93, QED 0.44
Compound (SMILES): CN1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIKey: FBJWOURZFOUGCH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.6, ALogP 3.64, HBA 4, HBD 2, PSA 37.54, QED 0.64
Compound (SMILES): O=C(O)CC1(c2ccc(OCC3COc4ccc(Cl)cc4O3)cc2)COC1
InChIKey: JSMAJKPIETZBGJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 390.82, ALogP 3.3, HBA 5, HBD 1, PSA 74.22, QED 0.82
Compound (SMILES): CCOC(=O)c1c(Cc2c(Cl)cccc2Cl)[nH]c2c1cc(O)c1ccccc12
InChIKey: SHQLRTMVQNULDT-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 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 414.29, ALogP 6.1, HBA 3, HBD 2, PSA 62.32, QED 0.4
Compound (SMILES): O=S(=O)(CC1CCCO1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: QJORAXVBBUIRNK-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 = 2098 nM (pChEMBL 5.679999828338623)
Descriptors: MW 468.58, ALogP 3.76, HBA 6, HBD 1, PSA 84.91, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LQLHKLBZQCFHPP-WIVDLTSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1279.51
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: MPRRCMYBRNIYOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 460.52, ALogP 4.91, HBA 6, HBD 1, PSA 89.23, QED 0.34
Compound (SMILES): COc1cc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc(OC)c1OC
InChIKey: VUGIZZANDHBHQG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.81, ALogP 3.05, HBA 6, HBD 2, PSA 88.46, QED 0.8
Compound (SMILES): CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccccc1
InChIKey: CODSMUFGDSEQOV-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 336.4, ALogP 2.78, HBA 5, HBD 1, PSA 71.25, QED 0.72
Compound (SMILES): CC(F)(F)c1cc(Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: RJZGABPOSOZJRY-LBPRGKRZSA-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 501.41, ALogP 5.8, HBA 7, HBD 2, PSA 88.51, QED 0.41
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: LEBKRFQNGFTBMY-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 CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.01, ALogP 5.25, HBA 6, HBD 0, PSA 62.99, QED 0.25
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccccc1Cl
InChIKey: GMEDDAPHJOSSTN-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 259.7, ALogP 3.81, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N1C(=O)CC1c1ccc(OCc2ccccc2)cc1
InChIKey: LWYHFSNUGRPVLE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'-FAM-LTFEHYWAQLTS binding to N-terminal domain of recombinant human MDM2 expressed in Escherichia coli BL21(DE3) after 15 mins by fluorescence polarization assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 560.05, ALogP 6.03, HBA 4, HBD 3, PSA 111.73, QED 0.23
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(F)cc1
InChIKey: ONKWECDQZPASOC-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 297.29, ALogP 2.99, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): N#CC(Cc1cccc2cnccc12)c1c[nH]c2ccccc12
InChIKey: RUIKSASDAJEPSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha in human HeLa cells pre-incubated for 1 hr followed by ATP addition measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 297.36, ALogP 4.57, HBA 2, HBD 1, PSA 52.47, QED 0.6
Compound (SMILES): Cc1cc(C#N)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: HWBFUMCZKFJIFB-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 334.34, ALogP 2.72, HBA 6, HBD 1, PSA 101.03, QED 0.77
Compound (SMILES): CCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1
InChIKey: YNWGCQBJZMOQPI-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 457.62, ALogP 5.82, HBA 6, HBD 3, PSA 91.32, QED 0.3
Compound (SMILES): O=C(c1ccccc1Cl)c1scnc1-c1cccc(C(F)(F)F)c1
InChIKey: JLBKFSKRHMTYCO-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 367.78, ALogP 5.71, HBA 3, HBD 0, PSA 29.96, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: MDGYQOGSIDPTTI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 529.51, ALogP 4.97, HBA 8, HBD 2, PSA 105.16, QED 0.52
Compound (SMILES): CCCCc1nc(C)c(CC(=S)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: NTXULWZUPYJSLF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at type-1 angiotensin 2 receptor (unknown origin) by calcium mobilizing assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 559.69, ALogP 4.16, HBA 8, HBD 1, PSA 106.25, QED 0.3
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC12CC2
InChIKey: VCBQNQKWRAHHIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(OCCNC3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: IROMHTYFTLXWQY-XVQFLZNBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 960.12, ALogP 7, HBA 16, HBD 4, PSA 226.97, QED 0.04
Compound (SMILES): FC(F)(F)c1ccc(-c2csc(N3COc4ccc5ccccc5c4C3)n2)cc1
InChIKey: GMQJQNNCTRNIGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)16 as template/primer preincubated for 5 to 10 mins followed by template/primer addition and measured after 16 hrs by colorimetric assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.44, ALogP 6.34, HBA 4, HBD 0, PSA 25.36, QED 0.38
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3ccc4ccccc4c3Br)n2)cc1
InChIKey: BGCLUGZEAMLZAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured after 4 days by MTT assay
Measurement: EC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 417.27, ALogP 5.8, HBA 5, HBD 1, PSA 70.83, QED 0.45
Compound (SMILES): O=C1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CCN1
InChIKey: AGIKVIHHVOZXNB-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 430.94, ALogP 4.64, HBA 4, HBD 1, PSA 49.64, QED 0.51
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cncc(Cl)n3)n2)c1
InChIKey: FQSFRGSJYCFQDI-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 439.8, ALogP 4.6, HBA 7, HBD 2, PSA 88.51, QED 0.56
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NCCCN2CCCCC2)c(OCCCN2CCCCC2)c1
InChIKey: DGMZEDVHZAUBCH-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 492.75, ALogP 5.96, HBA 5, HBD 1, PSA 30.98, QED 0.35
Compound (SMILES): N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccccc12
InChIKey: GWWKEWLUVHLNEX-MHWRWJLKSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 295.35, ALogP 4.78, HBA 2, HBD 1, PSA 52.47, QED 0.54
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)/C=C/c2ccc(O)c(OC)c2)c1
InChIKey: DZRXSDIUTJVXDW-WEVVVXLNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 3.23, HBA 6, HBD 1, PSA 82.06, QED 0.38
Compound (SMILES): NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCOCCOCCNC(=O)NCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1
InChIKey: XKJFFLCMEYTIKK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1500.61
Compound (SMILES): Cn1c2nc3ccccc3c-2c(NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c2ccccc21
InChIKey: DSHGUFMOWQBTEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 5 mins by Ellman's assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.72, ALogP 8.34, HBA 5, HBD 2, PSA 54.77, QED 0.19
Compound (SMILES): Brc1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1-c1ccccc1
InChIKey: GBYYVNOSDITDEU-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 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 417.26, ALogP 6.58, HBA 4, HBD 0, PSA 52.06, QED 0.33
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIKey: GSLCXIUNCLLRPG-FEYZTCBASA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.62, ALogP 6.17, HBA 5, HBD 1, PSA 82.06, QED 0.36
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(NS(=O)(=O)C(C)C)cn23)CC1
InChIKey: OBKORUKVTDPPDM-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 490.03, ALogP 3.47, HBA 6, HBD 1, PSA 87.02, QED 0.57
Compound (SMILES): CN1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: GNGNUDRNKYYQHN-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 416.96, ALogP 5.07, HBA 4, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): CC1(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: ZKZUGMQSWLZLLI-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 341.39, ALogP 2.29, HBA 4, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): O=S1(=O)Cc2ccccc2CN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: AFRWOTVJIJLNBL-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.51, ALogP 3.5, HBA 4, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4cnn(CCO)c4)c3)ccc12
InChIKey: VTWDHPYHBOBWSL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 431.45, ALogP 2.83, HBA 7, HBD 3, PSA 118.37, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: XMCNRFYMKPJZQG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 535.54, ALogP 3.78, HBA 8, HBD 2, PSA 113, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1cc(CCc2cc(OC)cc(OC)c2)[nH]n1
InChIKey: VJRPDSCCZRPRJC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C477A mutant (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.47, ALogP 3.59, HBA 5, HBD 3, PSA 105.34, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2Cl)c1
InChIKey: FDXMKVBFOCDXQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R/T790M mutant (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 464.96, ALogP 4.57, HBA 7, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1
InChIKey: GAROFZIOOBCQQJ-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 1 hr by microbeta counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.53, ALogP 2.09, HBA 6, HBD 5, PSA 101.15, QED 0.52
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(NS(C)(=O)=O)cn23)CC1
InChIKey: SLGVOHUXGCFNAX-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 526.45, ALogP 2.97, HBA 7, HBD 1, PSA 96.25, QED 0.51
Compound (SMILES): CCOC(=O)COc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C
InChIKey: INDFJWWIJPKURI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 565.53, ALogP 4.41, HBA 9, HBD 2, PSA 133.15, QED 0.21
Compound (SMILES): Brc1cccc(CN[C@H]2C[C@@H]2c2ccccc2)c1
InChIKey: FEQXVIOSPBQGTO-CVEARBPZSA-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 = 112.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 302.21, ALogP 4.09, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): Cn1ccnc1C(NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1cccc(F)c1
InChIKey: LNUNVPNUQGJRSN-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.38, ALogP 1.61, HBA 5, HBD 3, PSA 112.64, QED 0.46
Compound (SMILES): CCS(=O)(=O)Nc1cc(C(C)C)c2sc(NC(=O)NC)c(C(N)=O)c2c1
InChIKey: GHQSOUMGSOQCHP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 398.51, ALogP 2.64, HBA 5, HBD 4, PSA 130.39, QED 0.6
Compound (SMILES): CCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: OOBRWNCJQGNMST-XTCLZLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 expressed crude membranes after 90 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.52, ALogP 7, HBA 4, HBD 3, PSA 73.05, QED 0.16
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: AFRAEHMDSJPGIU-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 525.03, ALogP 6.42, HBA 4, HBD 0, PSA 40.85, QED 0.27