lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCCC2)cc1OC
InChIKey: AOWRFMVVWKQFDF-FQEVSTJZSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as induction of SEAP production using nitrophenyl phosphate as substrate incubated for 20 hrs by microplate reader analysis
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.59, ALogP 3.53, HBA 7, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccc(CO)cc3)s2)Cc2ccccc21
InChIKey: LWEBLWPFYINVNF-SFQUDFHCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human brain amyloid-beta fibril
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 332.42, ALogP 4.73, HBA 3, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): Cc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccs2)ccc1=O
InChIKey: IBQFWCCKOQVYQS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli DH5alpha FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.3, ALogP 5.16, HBA 3, HBD 0, PSA 22, QED 0.59
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccccc2)n1)C(C)C
InChIKey: JJHNLDYWEQVDTJ-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 366.42, ALogP 2.59, HBA 6, HBD 1, PSA 78.15, QED 0.68
Compound (SMILES): COCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: LZZYJVMGDLEHFH-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 550.49, ALogP 3.11, HBA 10, HBD 0, PSA 102.16, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCC4)c3n2)CC1
InChIKey: WFMBBNNZNAMTGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 405.52, ALogP 2.13, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): CCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
InChIKey: DZGVLZWXVQKGCH-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from mitoNEET (unknown origin)
Measurement: IC50 = 81430 nM (pChEMBL 4.090000152587891)
Descriptors: MW 306.77, ALogP 1.9, HBA 4, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ncc2cnc3[nH]ccc3c21
InChIKey: CXDIOBVQGQLUNH-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.37, ALogP 2.24, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: RBTVVCSNMICWGE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 670.86, ALogP 6.51, HBA 7, HBD 2, PSA 102.18, QED 0.11
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\NC(=O)CCNC(=O)C(C)c1ccc(CC(C)C)cc1)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: HFVRGDZYGPOTOS-MBJURZOESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 652.88, ALogP 6.51, HBA 6, HBD 2, PSA 92.26, QED 0.19
Compound (SMILES): CC1=C(C(=O)Nc2ccc3c(c2)[nH]c(=O)n3C)[C@@H](C)n2nnnc2N1C
InChIKey: KPJJXTGOQOXZMK-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.37, ALogP 0.78, HBA 8, HBD 2, PSA 113.73, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NCc2cccs2)cc1Cl
InChIKey: GTAFUBDGBLSUOX-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from mitoNEET (unknown origin)
Measurement: IC50 = 54260 nM (pChEMBL 4.269999980926514)
Descriptors: MW 346.82, ALogP 2.36, HBA 5, HBD 3, PSA 109.49, QED 0.77
Compound (SMILES): CP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3csc(Cl)c3)C2=O)c(F)c1F
InChIKey: XWNJTDIYWWQMSG-MRXNPFEDSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.93, ALogP 5.52, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCN4CCOCC4)cc3o2)cc1
InChIKey: AXGABLVKANFJCV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 54.33 nM (pChEMBL 7.260000228881836)
Descriptors: MW 381.43, ALogP 3.18, HBA 6, HBD 0, PSA 61.14, QED 0.65
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: JSVQSOCCWRHOES-KKLWWLSJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant ADAM17 (unknown origin) using PepDAB13 as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured for 6 hrs by fluorometric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1128.51
Compound (SMILES): COc1cc(Cl)c2c(c1)n(Cc1cccnc1)c(=O)c1cncn12
InChIKey: GDSKAAMFSMUYMJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.77, ALogP 2.75, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(F)cc1
InChIKey: SYJJZHKRFNUDPN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.43, ALogP 3.79, HBA 2, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): COc1ccc2c(c1)n(Cc1cccnc1)c(=O)c1cncn12
InChIKey: LFKVDZOBBXOFEW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 306.33, ALogP 2.1, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIKey: SXNJFOWDRLKDSF-FULLSBAXSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 618.83, ALogP 4.27, HBA 9, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): CCCc1cc(=O)oc2[nH]c(=S)[nH]c(=O)c12
InChIKey: LOBUBJGHCRCWCQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 238.27, ALogP 1.49, HBA 4, HBD 2, PSA 78.86, QED 0.78
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(-c3ccccc3)cn2)n1
InChIKey: NFMJXRHLXWTYRE-MAUKXSAKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escherichia coli Rosetta2 (DE3) assessed as effect on intracellular 2-HG level incubated for 60 mins in presence of alpha-ketoglutarate and NADPH by LC/MS/MS analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 404.47, ALogP 4.09, HBA 7, HBD 1, PSA 93.13, QED 0.66
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc2N1C(=O)N(C)C
InChIKey: VUSRCEJKORQARM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 367.37, ALogP 0.96, HBA 7, HBD 2, PSA 124.93, QED 0.7
Compound (SMILES): CCC[C@@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(Cl)ccc2OC)c1C
InChIKey: MRQQSKXIGCYVBN-MRXNPFEDSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.03, ALogP 6.35, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)Nc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1
InChIKey: FOBQDUDIHLWHMU-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 476.54, ALogP 4.39, HBA 5, HBD 4, PSA 125.79, QED 0.28
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCCN(Cc5ccccc5F)C4)c3)n2)cn1
InChIKey: LGVNBMYDEARTLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 17630 nM (pChEMBL 4.75)
Descriptors: MW 458.54, ALogP 5.54, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): CC1=C(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)[C@@H](C)n2nnnc2N1C
InChIKey: CYXWCCYEHXDRCK-MRVPVSSYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 353.34, ALogP 0.48, HBA 8, HBD 2, PSA 122.11, QED 0.75
Compound (SMILES): Cc1cc(F)ncc1C(=O)Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1
InChIKey: ZNPKDAJYJOBTSM-FUHWJXTLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) incubated for 10 mins followed by MAO substrate addition and measured after 60 mins by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.41, ALogP 3.64, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCCN(Cc5ccc(F)cc5)C4)c3)n2)cn1
InChIKey: DGKHCYVXQXVNFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 458.54, ALogP 5.54, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)cn1
InChIKey: CQVJGFKTRSGJHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(-c3csc(Nc4cccc(F)c4)n3)n2)cc1OC
InChIKey: PDKDCJILTNTJNT-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 210.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.5, ALogP 5.83, HBA 7, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2=O
InChIKey: SAWAFPHKXWZASY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 349.86, ALogP 6.01, HBA 2, HBD 0, PSA 22, QED 0.56
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(-c4nnn[nH]4)cc(C(C)(C)C)c3)c2C)c1
InChIKey: VBILCLPNWQINDE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 462.51, ALogP 3.32, HBA 9, HBD 2, PSA 132.73, QED 0.45
Compound (SMILES): CN(CCOC(=O)c1ccc(C(=O)Nc2ncnc3c2c(-c2ccc(Cl)cc2)nn3C(C)(C)C)nc1)Cc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1
InChIKey: YGWICYDRLXJFOI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 894.82, ALogP 9.43, HBA 13, HBD 3, PSA 182.04, QED 0.09
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CN(C)C)cc1OC
InChIKey: URQRLLTXMDOYIZ-KRWDZBQOSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 387.53, ALogP 2.6, HBA 7, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CO)n1
InChIKey: YZWIMDHUANZMQA-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 > 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 536.46, ALogP 2.25, HBA 10, HBD 1, PSA 113.16, QED 0.49
Compound (SMILES): Cn1cc(-c2n[nH]c3cnc(C4C5CCC4C(=O)N(CCF)C5)nc23)cn1
InChIKey: BGSGZLYQYCKWGW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 369.4, ALogP 1.67, HBA 6, HBD 1, PSA 92.59, QED 0.76
Compound (SMILES): CCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: YJFPNKWMXKHGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 35.79 nM (pChEMBL 7.449999809265137)
Descriptors: MW 483.51, ALogP 1.67, HBA 9, HBD 1, PSA 154.55, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(CN(C)CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)c1
InChIKey: CEGMXGCEQZMHBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in HEK293 cells by NanoBRET assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 429.48, ALogP 2.3, HBA 7, HBD 2, PSA 108.8, QED 0.42
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccccn1.O=C(O)C(F)(F)F
InChIKey: RJELTCBDXCQLLA-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 250.26, ALogP -0.53, HBA 4, HBD 5, PSA 119, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SZXZQBALMKXAAG-WKIKYWDLSA-N
Target: Serine protease HTRA2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O43464
Assay: Inhibition of recombinant human HTRA2 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1148.26
Compound (SMILES): O=C(O)c1cc2ccccc2c(Cc2cc3ccccc3c(C(=O)O)c2O)c1O
InChIKey: YYMVZEKRBXVTHD-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.38, ALogP 4.39, HBA 4, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): COc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1
InChIKey: BVJXFCNWFASLKA-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Inhibition of bovine serum albumin denaturation incubated for 15 mins
Measurement: IC50 = 43470 nM (pChEMBL 4.360000133514404)
Descriptors: MW 437.5, ALogP 4.78, HBA 5, HBD 1, PSA 85.74, QED 0.49
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccccc2OC(F)(F)F)CCC1(O)c1cccc(O)c1
InChIKey: FHDAARHNXOQGHB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.47, ALogP 3.13, HBA 5, HBD 2, PSA 73.24, QED 0.7
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](C(C)C)C2)c1
InChIKey: RVZUBLMVVIWYLZ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 491.58, ALogP 5.6, HBA 5, HBD 1, PSA 56.67, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(N4CCCC4)nc4c3CCC4)CC2)cc1
InChIKey: VLBNHJKZNLFFJY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GCase (unknown origin) using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate at pH 4.5
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 433.6, ALogP 3.83, HBA 5, HBD 0, PSA 52.57, QED 0.74
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3ccc4cc(OC)ccc4c3)CC2)c(F)c1
InChIKey: LJTGSYZLMLQCLE-CVDCTZTESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 481.5, ALogP 3.71, HBA 4, HBD 3, PSA 88.69, QED 0.5
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@H](C)n2nnnc2N1C
InChIKey: BVMAEXVWFIGNKQ-VIFPVBQESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 324.35, ALogP 1.47, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: FAJGIEVMPKNFTN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 282.3, ALogP 2.08, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: WOCYSDBHUJLEPT-LVZFUZTISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 394.88, ALogP 1.95, HBA 5, HBD 2, PSA 99.23, QED 0.36
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): N#CNc1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: RAWDFXAXTMRTEP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.22, ALogP 1.45, HBA 6, HBD 1, PSA 102.46, QED 0.52
Compound (SMILES): COc1ccccc1-n1ncc2c(-c3cnccc3C)ccnc21
InChIKey: LPUIWRXERCXJEB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 15440 nM (pChEMBL 4.809999942779541)
Descriptors: MW 316.36, ALogP 3.8, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(C5CCCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: CDPGFMXRUSHTCC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 542.69, ALogP 4.21, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1C(=O)Cn1cnc(C(C)(C)C)n1
InChIKey: GHQQXFVYIYQRDG-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 562.54, ALogP 4.26, HBA 9, HBD 0, PSA 92.93, QED 0.44
Compound (SMILES): COc1nc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cc1Cl
InChIKey: JDCHHDUNSJQKLH-HDJSIYSDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 377.87, ALogP 3.35, HBA 5, HBD 2, PSA 84.34, QED 0.85
Compound (SMILES): [2H]C([2H])(Oc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(O)ccc1C(F)(F)F)C2)C12CCCN1CCC2
InChIKey: HMCHLNGPWJSGGW-FBCWWBABSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GTP bound KRAS G12D mutant in human GP2d cells assessed as reduction in pERK level incubated for 3 hrs
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 544.62, ALogP 3.71, HBA 8, HBD 2, PSA 76.99, QED 0.59
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3nc(OC4CCOCC4)c4nc(CC#N)ccc4n3)cn2)CC1
InChIKey: ADNXWAWAFKKIKS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.54, ALogP 2.77, HBA 10, HBD 1, PSA 131.08, QED 0.57
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3sc(C)nc3c2N2CC[C@@H](N)C2)n1
InChIKey: TZPUNPWJLMOANL-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 478.55, ALogP 4, HBA 8, HBD 2, PSA 106.26, QED 0.45
Compound (SMILES): COc1cc(N(C)C)ccc1/C=C1\C(=O)N(C2CCCCC2)C(=S)N1C
InChIKey: UVBHZYFSOALPBG-SFQUDFHCSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.52, ALogP 3.49, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c21
InChIKey: DWEKIXALQAUMQL-UHSUVFMESA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition of OATP2B1 mediated DBF uptake using DBF as fluorescent substrate incubated for 2 mins by BCA assay
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 464.38, ALogP -0.22, HBA 11, HBD 7, PSA 203.44, QED 0.29
Compound (SMILES): Cc1ncc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cn12
InChIKey: NLGGKDGPDAYIFS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 281.36, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): CCC[C@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
InChIKey: UOXKTTLWMUQDFC-SFHVURJKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.61, ALogP 6.01, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1)C(=O)NCC(C)(C)C
InChIKey: WDTVFLYLCQTOPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 424.51, ALogP 2.11, HBA 7, HBD 4, PSA 151.57, QED 0.45
Compound (SMILES): CC(C)c1c(-c2cnn(CCNC(=O)CCl)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: TUVMHEGGYLIJHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in HEK293 cells by NanoBRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.83, ALogP 1.24, HBA 7, HBD 2, PSA 120.87, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ccccn5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: MSAGIXUBDWCPAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 65.22 nM (pChEMBL 7.190000057220459)
Descriptors: MW 635.78, ALogP 3.22, HBA 11, HBD 2, PSA 145.78, QED 0.3
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(-c4cnn(S(C)(=O)=O)c4)n3)cc2n1C(C)C
InChIKey: NIIMEGBHZANHEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/del (746 to 750 residues) mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 412.48, ALogP 2.53, HBA 10, HBD 1, PSA 120.48, QED 0.53
Compound (SMILES): COC1c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C)n2CC1(C)C
InChIKey: JNDQXJQXEITGBL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 365.9, ALogP 6.51, HBA 2, HBD 0, PSA 14.16, QED 0.52
Compound (SMILES): Nc1ncc(-c2cc(C3CC3)nc(N3C[C@@H]4C[C@H]3CO4)c2)nc1OC(F)F
InChIKey: GYENDIAEYZIMIV-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 375.38, ALogP 2.58, HBA 7, HBD 1, PSA 86.39, QED 0.86
Compound (SMILES): O=[N+]([O-])C1=Cc2cccc(Cl)c2OC1C(F)(F)F
InChIKey: AZKZZLPMBCGDIM-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERK9
Assay: Antagonist activity at mouse P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.6, ALogP 3.28, HBA 3, HBD 0, PSA 52.37, QED 0.59
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nonc1NC(=O)COc1ccccc1Cl
InChIKey: BAONHWDWTCGQNL-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of SENP2 (unknown origin)
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 437.24, ALogP 3.41, HBA 7, HBD 2, PSA 115.58, QED 0.55
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: JBFWLYUTIKICBY-ROUUACIJSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 528.56, ALogP 4.6, HBA 7, HBD 2, PSA 92.27, QED 0.38
Compound (SMILES): CC(O)(CCCc1ccccn1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: LOGHLOZOUICCKI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 402.49, ALogP 4.17, HBA 4, HBD 2, PSA 73.66, QED 0.65
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: CTYFJJGDZUXTIC-KAYWLYCHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 22330 nM (pChEMBL 4.650000095367432)
Descriptors: MW 602.68, ALogP 3.67, HBA 7, HBD 2, PSA 105.9, QED 0.33
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2cccc(C(F)(F)F)c2)OC[C@H]1O.[Cl-]
InChIKey: UBTCMORWIKSYCF-NJJBDQDQSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.44, ALogP -0.44, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: FXXUVLAXMLVPGG-IDEQNZIDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: O35659
Assay: Agonist activity at mouse GLP-1R expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 4488.99
Compound (SMILES): CN(C)[C@@H](CNC(=O)NC[C@H]1Cc2ccccc21)CC1CCCCC1
InChIKey: CVAGCOURADIXBK-RTBURBONSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3R (unknown origin) assessed as inhibition constant
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 343.52, ALogP 3.53, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CN(C)CC1CN(CCc2cccc(C(F)(F)F)c2)CCC1(O)c1cccc(O)c1
InChIKey: NAQNNHXKZLRATI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.49, ALogP 3.72, HBA 4, HBD 2, PSA 46.94, QED 0.74
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3Cl)cc2)nc2cnccc12)C(N)=O
InChIKey: AWGCDSGJLYZCOY-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.92, ALogP 5.16, HBA 5, HBD 2, PSA 104.69, QED 0.43
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CCCCC1
InChIKey: KBLYMXAOWXAVKW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 456.61, ALogP 4.97, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@@H](C)NC(=O)c1cscn1)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: LWYRAWVPJLHRPJ-LJCQVHPOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) preincubated for 4 hrs followed by SOS1 addition and measured after 3 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 633.58, ALogP 7.55, HBA 7, HBD 2, PSA 95.63, QED 0.19
Compound (SMILES): CCC1(C(=O)N[C@H](COC)C(=O)Nc2nnc(Cc3ccc(C#N)cc3)s2)CCCCC1
InChIKey: SGPQALASWWQQSD-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 455.58, ALogP 3.43, HBA 7, HBD 2, PSA 117, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\NC(=O)C(CC(C)C)NC(=O)C(C)c1ccc(CC(C)C)cc1)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: SPRDUHMXZHAPRQ-INXUWUOZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 20170 nM (pChEMBL 4.699999809265137)
Descriptors: MW 694.96, ALogP 7.53, HBA 6, HBD 2, PSA 92.26, QED 0.16
Compound (SMILES): CN(CCC1CCN(C)C(c2ccccc2)C1)Cc1ccccc1
InChIKey: YYSCUEWWTGBLHV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor expressed in rat liver membranes assessed as inhibition constant in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 322.5, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): O=C(O)CCC(NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: TUEDKFNMSFNCII-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 478.3, ALogP 2.57, HBA 5, HBD 3, PSA 138.64, QED 0.35
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C/C=C/C(F)(F)F)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: ZIJYDOFMALQXKA-BJMVGYQFSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Covalent inhibition of CDK6 (unknown origin) using histone H1 as substrate incubated for 10 mins in presence of [gamma-32P]ATP by radioactivity based kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 555.61, ALogP 4.8, HBA 9, HBD 1, PSA 96.25, QED 0.33
Compound (SMILES): COCCNC(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: ITTLOVMLDJLFJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 461.93, ALogP 3.37, HBA 6, HBD 3, PSA 122.31, QED 0.35
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCc5cccnc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: ZHPKSGDPFJUHCN-MASCHLQQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat brain membrane histamine H3 receptor assessed as inhibition constant incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.61, ALogP 5.98, HBA 3, HBD 0, PSA 25.36, QED 0.61
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc(C(C)(C)C)cc3)c2C)c1
InChIKey: KRIYUNKTWVXQOC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 394.48, ALogP 4.14, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)c1ncncc12
InChIKey: TWPMEMSPAOIKER-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.77, ALogP 4.27, HBA 5, HBD 2, PSA 88, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]c(=O)n(C)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: ZJMJQPNFNSEJNN-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 354.37, ALogP 0.78, HBA 8, HBD 2, PSA 113.73, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: PVCHFDQWRQFBTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 12.24 nM (pChEMBL 7.909999847412109)
Descriptors: MW 635.78, ALogP 3.22, HBA 11, HBD 2, PSA 145.78, QED 0.3
Compound (SMILES): Cc1cccc(-c2cccc3c(C(N)=O)cnn23)c1
InChIKey: ARGABNXFFJRQDC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 stably expressed in human HEK-Blue hTLR8 cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 251.29, ALogP 2.41, HBA 3, HBD 1, PSA 60.39, QED 0.76
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIKey: DPLOYGIYFRQQBR-UHFFFAOYSA-N
Target: CTP synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRF8
Assay: Inhibition of human CTPS2 preincubated for 10 mins followed by substrate addition and measured after 30 to 60 mins by RFMS assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 442.57, ALogP 4.03, HBA 6, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)/C(C#N)=C/c5ccccc5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: MCGRCAVMPSXODJ-XIEYBQDHSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Covalent inhibition of CDK6 (unknown origin) using histone H1 as substrate incubated for 10 mins in presence of [gamma-32P]ATP by radioactivity based kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 602.7, ALogP 4.81, HBA 10, HBD 1, PSA 137.11, QED 0.18
Compound (SMILES): CCCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: RORZIIMZZISILB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 494.64, ALogP 6.1, HBA 7, HBD 1, PSA 87.5, QED 0.32
Compound (SMILES): CC1CCCCN1c1ccc(/C=N/Nc2ccccc2)cc1
InChIKey: VPOQLYIXHYKVLY-HMMYKYKNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate incubated for 60 mins by Ampliflu red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 293.41, ALogP 4.51, HBA 3, HBD 1, PSA 27.63, QED 0.66
Compound (SMILES): CCCCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: MHKJNNRTQJGJPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 32.84 nM (pChEMBL 7.480000019073486)
Descriptors: MW 511.56, ALogP 2.45, HBA 9, HBD 1, PSA 154.55, QED 0.25
Compound (SMILES): C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12
InChIKey: JTJJJLSLKZFEPJ-LICLKQGHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as inhibition at 10 uM
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.47, ALogP 2.35, HBA 6, HBD 3, PSA 110.79, QED 0.5