lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)CCC2)CC1
InChIKey: IKTPSOBWZZCXTI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 in human HeLa cells harboring UbG76V-GFP assessed as accumulation of UbG76V after 1 hr by microscopic analysis
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 475.66, ALogP 4.7, HBA 4, HBD 2, PSA 37.54, QED 0.54
Compound (SMILES): N#Cc1ccc(Nc2nccc(/C(=N\N)c3ccccc3Br)n2)cc1
InChIKey: GXAQEQZIGVBOPQ-UQQQWYQISA-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
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 393.25, ALogP 3.57, HBA 6, HBD 2, PSA 99.98, QED 0.4
Compound (SMILES): Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIKey: UXIVWMINNPGARX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of biotinylated-TAR-RNA binding to HIV1 His6-tagged integrase expressed in Escherichia coli BL21(DE3) preincubated for 2 hrs followed by RNA addition and measured after 2 hrs by Alpha screen assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 462.77, ALogP 6.57, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): FC1(F)CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: PDXMOPYZKDLAPA-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 505.37, ALogP 5.71, HBA 7, HBD 2, PSA 88.51, QED 0.43
Compound (SMILES): O=c1cc(Sc2ccc(C(F)(F)F)cc2)[nH]c(=O)n1O
InChIKey: JJECKSIAAGWBER-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.25, ALogP 1.94, HBA 5, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): CNc1ncc(C(=O)NNc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: REOHRGISVBVLES-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity by [alpha-32P]ATP based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.35, ALogP 2.18, HBA 8, HBD 3, PSA 109.38, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1
InChIKey: XQNBRKJAXBTZMN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-tagged HER2 (679 to 1255 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) as substrate measured after 45 minutes by Kinase-Glo luminescent assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 591.04, ALogP 7.94, HBA 7, HBD 2, PSA 93.21, QED 0.2
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cccc2ccccc12)NC1CCCCC1
InChIKey: MBFLWFXELLBKJM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal His/FLAG tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 459.55, ALogP 4.05, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): COc1cccc(-c2ccc(Nc3cc(=O)n(O)c(=O)[nH]3)cc2)c1
InChIKey: PAYHGQLCBWRTFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.32, ALogP 2.19, HBA 6, HBD 3, PSA 96.35, QED 0.64
Compound (SMILES): C[C@H]1O[C@@H]2C[C@](O)([C@H]1O)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4
InChIKey: NEPZGORZKOUWMU-BWNIXSQGSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 455.47, ALogP 3.18, HBA 7, HBD 4, PSA 108.88, QED 0.29
Compound (SMILES): CC1CC(=O)N2CCCc3cc(CCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc1c32
InChIKey: MWGXDVJEZYRXAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 475.61, ALogP 5.96, HBA 4, HBD 0, PSA 49.58, QED 0.41
Compound (SMILES): Cc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: DBNRSQHWQKIXGR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 203.2, ALogP 1.27, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Brc1ccc(Nc2ccc(CN3CCC4(CC3)OCCc3sccc34)cc2)cc1
InChIKey: ACWHQZBPZWADKQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-S1 cells by Qpatch clamp assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 469.45, ALogP 6.32, HBA 4, HBD 1, PSA 24.5, QED 0.48
Compound (SMILES): CC1CCN(CC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1
InChIKey: RMZGPEIRUDUNDH-HDMKZQKVSA-N
Target: Glycoprotein (SINGLE PROTEIN), Vesicular stomatitis Indiana virus (strain San Juan) (VSIV)
UniProt: P03522
Assay: Inhibition of Vesicular stomatitis Indiana virus envelope glycoprotein G-mediated cell entry in rVSIV-deltaG-G pseudotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 293.45, ALogP 3.48, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O
InChIKey: WKWJMPGMWAQUAL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAcAMC as substrate by fluorescence assay
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 446.51, ALogP 2.31, HBA 5, HBD 2, PSA 94.88, QED 0.46
Compound (SMILES): CCOc1nc(Cl)ccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
InChIKey: VBBBMBNPLKHHEO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH and Luciferin BE 50
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 646.13, ALogP 3.61, HBA 11, HBD 0, PSA 141.85, QED 0.26
Compound (SMILES): CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: KGVDWEZLAHTJSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.6, ALogP 6.53, HBA 6, HBD 1, PSA 66.3, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(CC(=O)O)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C
InChIKey: RDTCMFBCOBFOGW-IIQVFVSRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 4050.51
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1ccccc1OCC(=O)O
InChIKey: QOZQWDYXMBAUNZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from FABP3 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 35780 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIKey: QVAYMJDZQBQRGP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 349.33, ALogP 4.35, HBA 4, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CC(C)(C)C)c32)cc([N+](=O)[O-])c1O
InChIKey: SZKDXWMBTWXHLI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member 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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 399.41, ALogP 2.84, HBA 8, HBD 3, PSA 160.32, QED 0.52
Compound (SMILES): O=C(OCC1CCOCC1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC2CCOCC2)[C@H]1c1ccccc1
InChIKey: OXQRKBRWFWOYIB-PCYFZWJMSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.61, ALogP 4.74, HBA 6, HBD 0, PSA 71.06, QED 0.5
Compound (SMILES): O=c1cc(Cc2cccc(-c3cccc(C(F)(F)F)c3)c2)[nH]c(=O)n1O
InChIKey: GUNGFBXSCWXWKV-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.31, ALogP 3.05, HBA 4, HBD 2, PSA 75.09, QED 0.7
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1cc(F)cc(F)c1
InChIKey: CIMJQNRQKRVJNM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of 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 338.32, ALogP 4.49, HBA 5, HBD 2, PSA 76.97, QED 0.58
Compound (SMILES): Cc1ccc(C2=Nc3c(n[nH]c3C)Nc3nc(N4CCCCC4)ncc32)cc1
InChIKey: MPSOTLJRIZYQCG-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 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.46, ALogP 4.03, HBA 6, HBD 2, PSA 82.09, QED 0.55
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: GGWONWDLXWAMAR-ZBJSNUHESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 407.55, ALogP 5.63, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cccc(Cl)c1
InChIKey: WHDIGPINEOYMPY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 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 313.74, ALogP 3.5, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): C[N+](C)(CC#CCOc1ccon1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: MJMPSKTZRSUNBA-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 524.71, ALogP 4.24, HBA 5, HBD 0, PSA 72.64, QED 0.14
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: ZXRTUAYDQBCOPH-UWSKWSKGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.53, ALogP 3.96, HBA 5, HBD 0, PSA 66.65, QED 0.5
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccsc2)cc1
InChIKey: HNJPWFZNUDBUJY-SYZQJQIISA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 477.63, ALogP 5.45, HBA 5, HBD 1, PSA 59, QED 0.42
Compound (SMILES): Clc1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1Cl
InChIKey: JHUVNOIUTLYUSM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL11 expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 345.19, ALogP 3.57, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](c3c(O)cc(/C=C/c4ccc(O)cc4O)cc3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)c1O
InChIKey: HGFWVFTZYRJFRI-QMJWHCKBSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 650.72, ALogP 7.73, HBA 9, HBD 8, PSA 178.91, QED 0.05
Compound (SMILES): CCN(CC)C(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HVMANEFNYSDNTP-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP -2.05, HBA 10, HBD 11, PSA 303.06, QED 0.03
Compound (SMILES): O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: GVZKTEGYBIZGFB-XMMPIXPASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.5, ALogP 3.78, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): c1cncc(-c2csc(-c3cccnc3)c2)c1
InChIKey: KKVKVCZEAYHBCN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant full length human Dyrk1B expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 238.31, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(O)cc(-n4ccnc4)c3)cc2)CC1
InChIKey: VRGRKVWUFVAKCS-NSCUHMNNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 388.47, ALogP 3.42, HBA 5, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2C(C)(C)Oc2ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: LHTSLMHEFKNOOX-PXDATVDWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase notch intracellular domain (unknown origin) expressed in HEK293 NdeltaE cells
Measurement: IC50 > 15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 498.51, ALogP 3.95, HBA 6, HBD 0, PSA 69.36, QED 0.55
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: ULIFKFINBONNST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MCF7 cells assessed as reduction in P70S6K phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 245.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 433.45, ALogP 2.44, HBA 8, HBD 1, PSA 126.45, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: KYGSCLFHNXEJAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 843.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 378.8, ALogP 1.07, HBA 5, HBD 3, PSA 130.72, QED 0.69
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(C)cc1N(C)CCN(C)C
InChIKey: BTEUMWKVAJYDHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 495.63, ALogP 4.96, HBA 7, HBD 2, PSA 78.32, QED 0.25
Compound (SMILES): COc1cc2c(N3CCN(C)CC3)nc(N(C)C)nc2cc1OC1CCCC1
InChIKey: ZZGVWTLFUIXYPH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.51, ALogP 2.78, HBA 7, HBD 0, PSA 53.96, QED 0.78
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CC4(C3)CC(F)(F)C4)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: MBSONQUQQPPYRL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 504.45, ALogP 5.93, HBA 6, HBD 2, PSA 75.62, QED 0.49
Compound (SMILES): Cc1[nH]nc(NC(=O)c2ccccn2)c1-c1ccc(Cl)c(Cl)c1
InChIKey: HBJKUJXDSAMGCN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit 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 347.21, ALogP 4.34, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CN(C)Cc1ccccc1-c1cccc(OCCN2CCCCC2)c1
InChIKey: QPYQOROYFGTEMI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 42) level after 24 hrs by ELISA method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 338.5, ALogP 4.28, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: JPNQHVNWBFPNHI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of 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 411.82, ALogP 4.37, HBA 6, HBD 3, PSA 106.07, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ROSXYSDJZUJAFR-QCETVNLESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2250.6
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: CMFSOZAEQZHYJF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.57, ALogP 4.89, HBA 6, HBD 4, PSA 123.13, QED 0.27
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: HJCRKYCQHOQKKS-LLVKDONJSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 494.4, ALogP 5.01, HBA 8, HBD 2, PSA 112.3, QED 0.46
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)oc2ccc(O)cc12
InChIKey: XGDZSKMFVUSAOB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 351.18, ALogP 5.29, HBA 4, HBD 1, PSA 59.67, QED 0.65
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(I)c(Cl)c1
InChIKey: LHIWLYGFBQFSLH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.59, ALogP 4.41, HBA 4, HBD 2, PSA 64.08, QED 0.64
Compound (SMILES): O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIKey: LAZPBWIPTQDNQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1211.18
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccncc2)C(C)C(C)(C)C3)n1
InChIKey: ILAAKUYADOQGQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.45, ALogP 4.71, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): C[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: XMGOEKPLSRLAAL-UCROKIRRSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of beta-glucosidase derived from human peripheral blood mononuclear cell lysate using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.2, ALogP -1.69, HBA 4, HBD 4, PSA 72.72, QED 0.37
Compound (SMILES): Cn1nccc1S(=O)(=O)N[C@@H]1C[C@H](NC#N)c2cc(-c3ncnc4[nH]ccc34)ccc21
InChIKey: CEVCDPUMVLQLEJ-DLBZAZTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of 1 mM ATP concentration by coupled PK/LDH assay
Measurement: IC50 = 4027 nM (pChEMBL 5.389999866485596)
Descriptors: MW 434.49, ALogP 1.89, HBA 8, HBD 3, PSA 141.38, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)c1sccc1-c1ccnc(Cl)c1
InChIKey: RWKLUHAAAMTHPG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by scintillation proximity assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 329.81, ALogP 4.7, HBA 4, HBD 0, PSA 39.19, QED 0.51
Compound (SMILES): Nc1cncc(-c2cc(-c3cccnc3)cs2)c1
InChIKey: SHHUBFYLSRKFFE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21(DE3) using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of 15 uM [gamma32P]ATP by phosphor imaging analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 253.33, ALogP 3.45, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): C=C(C)c1ccc2c(=O)c3cc(C(=O)O)c(N)nc3oc2c1
InChIKey: XQUAKFCOMISRTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 296.28, ALogP 2.65, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)/C=C/c1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
InChIKey: YVWWLJFWZOKLLA-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His-tagged 15-LOX expressed in Escherichia coli(Rosetta) by rhodamine 123 dye-based fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 310.35, ALogP 4.89, HBA 4, HBD 3, PSA 73.83, QED 0.64
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](c3ccco3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: KTTHSKOMJCSCIK-XHASWMJYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Mus musculus
UniProt: P26883
Assay: Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 950.22, ALogP 7.54, HBA 13, HBD 3, PSA 199.34, QED 0.14
Compound (SMILES): Cn1c(-c2cc3c(s2)CNCC3)nc2c(C(N)=O)cc(F)cc21
InChIKey: MHEGXLWYODUJMQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 330.39, ALogP 2.19, HBA 5, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: XSDZPPRQLIZLDG-IYARVYRRSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human HL60 cells assessed as decrease in RNA polymerase 2 phosphorylation at Ser 2 residues in CTD domain after 2 hrs by immunoblotting analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 505.09, ALogP 4.55, HBA 9, HBD 3, PSA 104.12, QED 0.4
Compound (SMILES): COc1cccc(-c2nc3ccccn3c2CN2CCN(C(=O)C3CCC3)CC2)c1
InChIKey: OPEBNCNKTDGSBT-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition In Vito Assay: The investigations on the inhibition of the recombinant TASK-1 and TASK-3 channels were carried out using stably transfected CHO cells. Here, the compounds according to the invention were tested with administration of 40 mM of potassium chloride in the presence of a voltage-sensitive dye for high-throughput screening of potassium channel from Molecular Devices FLIPR Application Note: Measuring membrane potential using the FLIPR membrane potential assay kit on Fluorometric Imaging Plate Reader (FLIPR) systems. The activity of the test substances was determined as their ability to inhibit a depolarization induced in the recombinant cells by 40 mM potassium chloride.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.51, ALogP 3.45, HBA 5, HBD 0, PSA 50.08, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: XXYKRCSYXPGUHH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-fused RXRbeta expressed in HEK293T cells after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 310.44, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(F)c(F)c3)CC2)cc(C(C)(C)C)c1O
InChIKey: PIAQBVLTUJMIOG-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 512.69, ALogP 6.7, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): COc1cccc(CN(C(=O)c2ccc(-c3ccccc3)cc2)c2ccc(C(=O)O)cc2)c1
InChIKey: YROQOCHOVZZFBR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.5, ALogP 5.91, HBA 3, HBD 1, PSA 66.84, QED 0.39
Compound (SMILES): CC1CC(C(=O)Nc2nc3ccc(Br)cc3s2)CC(C)(C)C1
InChIKey: WQYBWHRVRJWCOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.34, ALogP 5.46, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)N(CCCC2CCN(Cc3ccccc3)CC2)CC(=O)Nc2c(C)cccc2Cl)ccc1O
InChIKey: KDXWEQCJNQHHIW-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 590.16, ALogP 6.54, HBA 5, HBD 2, PSA 82.11, QED 0.23
Compound (SMILES): COc1cc2c(=O)n(C3CCCCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: NBODSYUTGVDXCY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 405.5, ALogP 5.33, HBA 5, HBD 1, PSA 69.14, QED 0.47
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC)C(=O)N23)s1
InChIKey: PYRZRKTWNHDCON-VQIMIIECSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE1A expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-AMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.49, ALogP 4.09, HBA 3, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): CN(C)CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: ZTCBWQMJJZDTPV-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.47, ALogP 0.09, HBA 7, HBD 1, PSA 93.41, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(Nc2c(N)oc3cnccc23)cc(C(C)(C)C)c1
InChIKey: MMKWGHZYOCTTDB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.47, ALogP 5.75, HBA 4, HBD 2, PSA 64.08, QED 0.62
Compound (SMILES): CCOc1nc(Cl)ccc1C1(N2CCN(c3ccnc(C)c3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
InChIKey: ZLSVWMNWYLPEOW-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 660.16, ALogP 3.91, HBA 11, HBD 0, PSA 141.85, QED 0.25
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)c1ccc(O)cc1
InChIKey: PBLFUUIJXILSEV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.58, ALogP 3.75, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): O=C(O)C1=C[C@H](O)[C@@H](NC(=O)C2CCC2)[C@H]([C@H](O)[C@H](O)CO)O1
InChIKey: QRUHEHZWGDXEOE-RULNCXCMSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 331.32, ALogP -2.29, HBA 7, HBD 6, PSA 156.55, QED 0.32
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21
InChIKey: LRJCIDHTWFKTMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused RORB LBD (unknown origin) expressed in mouse neuro2A cells assessed as inhibition of transcriptional activity after 20 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.59, ALogP 4.98, HBA 5, HBD 1, PSA 91.02, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: MRPABPZGFWKLOQ-AUBJFONBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 4022.46
Compound (SMILES): Fc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: LVAJNXRGBCMQAQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GluT3 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 421.9, ALogP 5.29, HBA 4, HBD 0, PSA 29.77, QED 0.45
Compound (SMILES): C=C(CNC)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCCCC2)c1.O=C(O)C(F)(F)F
InChIKey: RZPQYDZHPSPXEN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 361.45, ALogP 3.72, HBA 4, HBD 3, PSA 93.6, QED 0.73
Compound (SMILES): O=C(O)C1CCCN(C/C=C/C(c2ccc3sccc3c2)(c2ccc3sccc3c2)c2ccc3sccc3c2)C1
InChIKey: ULQLXXSPBUOJJP-XNJYKOPJSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 579.81, ALogP 9.02, HBA 5, HBD 1, PSA 40.54, QED 0.15
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)CC1c1ccc(OCc2ccccc2)cc1
InChIKey: LYHGAJYPJOIIHJ-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 638.16, ALogP 7.2, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): Oc1ccc(F)c(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: LBPUKFIAHANDDC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 458.44, ALogP 4.76, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): Cc1ccc2sc(N)c(Nc3ccc(F)c(F)c3)c2c1
InChIKey: WHXICMYHONRMES-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 290.34, ALogP 4.81, HBA 3, HBD 2, PSA 38.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: SXSOYEBKXCZKDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 218.19, ALogP -0.05, HBA 5, HBD 2, PSA 123.53, QED 0.53
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIKey: AHPDAELLEBXGHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.48, ALogP 1.89, HBA 7, HBD 1, PSA 101.07, QED 0.71
Compound (SMILES): CC(C)COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: UDNZKYWBVTTWJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.85, ALogP 4.23, HBA 6, HBD 1, PSA 86.47, QED 0.61
Compound (SMILES): CC(C)C(C)Nc1nc(NC(C)C(C)C)nc(-c2cccc(N)n2)n1
InChIKey: AZFYXQQKGDXNAX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.48, ALogP 3.43, HBA 7, HBD 3, PSA 101.64, QED 0.71
Compound (SMILES): Cn1c(N)c(C#N)c2cc(OCc3cccc(N)c3)ccc21
InChIKey: DBDFIKCROZYTSQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of full-length DOT1L (unknown origin) using HeLa oligonucleosome as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins in presence of SAM by MTaseGlo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 2.79, HBA 5, HBD 2, PSA 89.99, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(CN5CCCC5)cc4)cnc23)c2ccccc12
InChIKey: XWGDXVQVFWLJTN-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.6, ALogP 4.46, HBA 6, HBD 1, PSA 93.59, QED 0.4
Compound (SMILES): O=C1c2cccnc2C(=O)c2sc(-c3cscn3)nc21
InChIKey: BXWMNQVSJCYSFO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 299.34, ALogP 2.44, HBA 7, HBD 0, PSA 72.81, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)n3nc(C)cc3C)o2)cc1
InChIKey: MIADWHFZKJRJLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 280.33, ALogP 3.76, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCC3)CC1)cn2C
InChIKey: VCTRGUKZJIONPS-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 455.56, ALogP 4.51, HBA 5, HBD 1, PSA 91.02, QED 0.63
Compound (SMILES): O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)C[C@@H]1CCC(=O)N1c1cc(F)ccn1)c1cccc(F)c1
InChIKey: QHLWBMKTNNHFOQ-IDISGSTGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 588.99, ALogP 5.59, HBA 4, HBD 1, PSA 82.61, QED 0.35
Compound (SMILES): CCN(CC)CCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: QHFXDEZFKBQYBR-KNTRCKAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 365.47, ALogP 4.46, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Cc1cc(Oc2nc(O[C@@H](C(=O)O)C(C)(C)C)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIKey: IBHLYVDUKHZEBW-NRFANRHFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.49, ALogP 5.46, HBA 5, HBD 2, PSA 94.67, QED 0.49