lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2Cl)n1
InChIKey: GYRJFKFZTHWZOR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ at 400 uM by fluorescence based analysis
Measurement: IC50 = 4049 nM (pChEMBL 5.389999866485596)
Descriptors: MW 501.02, ALogP 3.75, HBA 8, HBD 6, PSA 136.12, QED 0.16
Compound (SMILES): O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc([N+](=O)[O-])c1
InChIKey: TUROMDAKFFLACO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.53, ALogP 3.18, HBA 7, HBD 1, PSA 130.68, QED 0.31
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-c3ccnnc3)nn2)c(C(=O)O)cc1F
InChIKey: KEGLNBCLJXFLRV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse 6His-tagged recombinant STING CTD (144 to 378 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 363.31, ALogP 2, HBA 6, HBD 2, PSA 117.96, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccccc3)C2)nc1
InChIKey: RURNFMSWOBQBQV-CYBMUJFWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3F)C2)nc1
InChIKey: JCECPTHRURCVHN-LLVKDONJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: VVVOXIMEZCMSSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by FRET assay
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 408.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N(C)C)cc1)n2CCC(C)C
InChIKey: SKPVSXMCZMZIKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane incubated for 3 hrs by scintillation counter analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.61, ALogP 5.22, HBA 5, HBD 0, PSA 67.67, QED 0.44
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCCCC1
InChIKey: RJVQZTLPHCJXNB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cc(Cl)cc(Cl)c3)cc2c1
InChIKey: ZDJFIKFQLKJRBA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to NanoLuc-fused CLK1 (unknown origin) transfected in HEK293T cells assessed as target engagement by measuring inhibition constant incubated for 3 hrs by tracer K5 based NanoBRET assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 367.26, ALogP 4.97, HBA 4, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): CC(O)CC(C(=O)NCc1ccccc1)N(C)CC/C=C/c1ccccc1-c1ccccc1
InChIKey: OXIPDDGLJYYMCA-WOJGMQOQSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected 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 analysis
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 442.6, ALogP 5.14, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1ccc(OC)c(c1)N2
InChIKey: ZOLAUNOTNQPHOB-LLVKDONJSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH2 (556 to 888 residues) pseudokinase domain (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 382.42, ALogP 2.17, HBA 8, HBD 3, PSA 101.81, QED 0.62
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)CCOC)CC3)CC2)c1
InChIKey: FNNKRCZBNZOMQJ-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus recruitment using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 26.21 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.07, ALogP 4.13, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(Cl)s1
InChIKey: UVDLZNNZPDZTET-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 425.9, ALogP 4.36, HBA 8, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@@H]1OC(C)=O
InChIKey: BWFBBSDBGYPACG-XNJHUCFUSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 539.42
Compound (SMILES): Cc1n[nH]c2ncc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)cc12
InChIKey: LFAHWMOZPVCJAY-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Binding affinity to GSK3A (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 350.81, ALogP 3.71, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@H](OC)C3)cnn12
InChIKey: AMMBLQMVCFYBFU-GJZGRUSLSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 JH2 Domain Binding Assay: The binding reaction was assembled by combining 16 μl of DNA-tagged kinase extract, 3.8 μl liganded affinity beads, and 0.18 μl test compound (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA)]. Extracts were used directly in binding assays without any enzyme purification steps at a ≥10,000-fold overall stock dilution (final DNA-tagged enzyme concentration <0.1 nM). Extracts were loaded with DNA-tag and diluted into the binding reaction in a two step process. First extracts were diluted 1:100 in 1× binding buffer (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA) containing 10 nM DNA-tag. This dilution was allowed to equilibrate at room temperature for 15 minutes and then subsequently diluted 1:100 in 1× binding buffer. Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 492.52, ALogP 2.5, HBA 10, HBD 3, PSA 127.47, QED 0.36
Compound (SMILES): COc1ccccc1-c1nnn(Cc2ccc(-c3nnc(C(F)F)o3)cn2)n1
InChIKey: YNZZZGZGZGBKPB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 incubated for 10 mins by Spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.33, ALogP 2.78, HBA 9, HBD 0, PSA 104.64, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccc(C4c5ccc(O)cc5Oc5cc(O)ccc54)c(C(=O)O)c3)C2)nc1
InChIKey: CWLHKJWOLFDCHM-QGZVFWFLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 633.71, ALogP 3.69, HBA 9, HBD 6, PSA 187.34, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: TZQMARCGMVCRDN-GFCCVEGCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-SNVBAGLBSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXR alpha (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccccc2)CC1
InChIKey: RGPTYLNPCNVHNC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 458.61, ALogP 4.37, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): CC(C)(OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)C(Cl)(Cl)Cl
InChIKey: BHHIPIYSSRAMJE-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli BL21(DE3) using N-succinyl-Gly-Pro-AMC as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.91, ALogP 5.08, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): Cc1nc(NC(=O)[C@@H](NC(=O)c2cccs2)C(C)C)sc1C
InChIKey: WDLSMYFOANCKAU-LBPRGKRZSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Inhibition of HspA9 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.47, ALogP 3.21, HBA 5, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccc[nH]c2=O)cc1NCc1ccc(Cl)s1
InChIKey: IELDEMOVCFANHT-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor XIIa (unknown origin) using S-2302 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.9, ALogP 4.25, HBA 6, HBD 2, PSA 79.78, QED 0.7
Compound (SMILES): O=C(CC12CC3CC(CC(O)(C3)C1)C2)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: AHPKRKNEVBEWFD-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli BL21(DE3) using N-succinyl-Gly-Pro-AMC as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.71, ALogP 4.05, HBA 4, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-AYWSEEJGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: NSDQDNNJFIKBKR-SXGWCWSVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CC1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CCNC1=O
InChIKey: LXQXBEIFOYAXOP-WDZFZDKYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: ROWSPNRRBJYDCU-IRJNKLFQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma derived from TNBC cancer patient incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 615.99, ALogP -0.23, HBA 12, HBD 6, PSA 235.48, QED 0.1
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)O
InChIKey: OYXWZQHGHRELLY-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using nifedipine as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 2.7, HBA 5, HBD 2, PSA 101.41, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: KMBQLGHUVLQUSG-YXSHCOQDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1403.71
Compound (SMILES): O=C1NC(N[C@H]2CCCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-WQVXJKCVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccccc1)C(=O)O
InChIKey: MYGSRQXLHIWOEP-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 A163F mutant transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 467.41, ALogP 2.89, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C3CC3)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: YOBIWCLAYQWPPW-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 23.76 nM (pChEMBL 7.619999885559082)
Descriptors: MW 659.83, ALogP 5.39, HBA 8, HBD 2, PSA 104.1, QED 0.28
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1cccc(S(C)(=O)=O)c1)C2(C)C
InChIKey: LKHMVKNMSWRHJH-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 545.67, ALogP 4.14, HBA 7, HBD 1, PSA 108.49, QED 0.41
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H](COP(=O)(O)O)[C@@H](CO)O[C@@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: HJKOMKJKXSGOEG-WESWSVJHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of IL-1beta release incubated for 20 hrs by ELISA
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1459.16
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CNC1=O
InChIKey: YKAWDEHFCQNJSK-CRNKYVSFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [I125] NDP-alpha-MSH from human MC5R stably overexpressing in HEK293 cells in presence of [I125] labeled NDP-alpha-MSH treated for 40 mins measured by microbeta 2 microplate counter analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 697.8, ALogP -0.23, HBA 7, HBD 10, PSA 251.87, QED 0.05
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)ccc1Cl
InChIKey: NIYGRTUCJXAUEL-VGYBTVITSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 551.86
Compound (SMILES): COC(=O)[C@H](C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: UMWJBFSPIYCGRG-SDZLHINSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 330.37, ALogP 1.27, HBA 7, HBD 2, PSA 92.68, QED 0.65
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2cnn(-c3ccc(S(N)(=O)=O)cc3)c2N)cc1
InChIKey: VMNKBYZDOJQBIH-SSDVNMTOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped flow kinetic assay
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 427.49, ALogP 0.93, HBA 8, HBD 3, PSA 148.7, QED 0.39
Compound (SMILES): O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LGCHSPYDLIKTIC-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 338.37, ALogP 3.37, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: LMXLOYKFDZEHCS-SXGWCWSVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CCS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: ZMYPJUHAZZSTQN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.54, ALogP 3.41, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): CCCCNc1nc(N)nc2c(C)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: PIWWAZGACIXNOP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.55, ALogP 2.85, HBA 9, HBD 3, PSA 115.8, QED 0.47
Compound (SMILES): N#CN1CC2CCCC(Nc3cccc(C(F)(F)F)c3)C2C1
InChIKey: GERZPMVLKADKPE-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Inhibition of TEAD3 (unknown origin) transfected in human HEK293 cells co-transfected with renilla plasmid assessed as inhibition of transcriptional activity incubated for 24 hrs by dual Glo-luciferase reporter assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 309.33, ALogP 3.7, HBA 3, HBD 1, PSA 39.06, QED 0.85
Compound (SMILES): Brc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: OZAHEVLLVSEENQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]+/-DOI from human recombinant 5-HT2A receptor incubated for 60 mins by radiometric scintillation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 278.15, ALogP 2.7, HBA 2, HBD 2, PSA 40.71, QED 0.84
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCCC1
InChIKey: BHDRCBRVTBITOC-LELXDKESSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 5317 nM (pChEMBL 5.269999980926514)
Descriptors: MW 426.59, ALogP 4.43, HBA 6, HBD 1, PSA 66.82, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: OGOUVFOKYOKPNY-XMURTRJZSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant full-length human HDAC7 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 457.57, ALogP 4.75, HBA 4, HBD 3, PSA 83.36, QED 0.37
Compound (SMILES): O=C1NC(NC2CCCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OQSBQXVIMQMCES-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): O=C1NC(Nc2nncs2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AMBKAVGTUWUVBS-OQFOIZHKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 328.38, ALogP 2.09, HBA 8, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): O=C1NC(N[C@H]2CCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ACOQCSBMVFAWQV-IUIMMGEKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 314.37, ALogP 1.5, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): COc1ccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: QZZHYZMBAUORBR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) by FRET assay
Measurement: IC50 = 8631 nM (pChEMBL 5.059999942779541)
Descriptors: MW 469.61, ALogP 4.75, HBA 5, HBD 1, PSA 53.52, QED 0.42
Compound (SMILES): CC(C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: HIHLCOANWGGTMC-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3-mediated STAT5 phosphorylation in human whole blood incubated for 30 mins followed by IL-2 addition measured after 15 mins by flow cytometry
Measurement: IC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 439.9, ALogP 4.21, HBA 7, HBD 3, PSA 119.23, QED 0.45
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: RPMURXCKVNGXKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 20 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.26, ALogP 3.07, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: DHBZIZPTHFPYRA-JTQLQIEISA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.42, ALogP 2.6, HBA 5, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2Cl)n1
InChIKey: GYRJFKFZTHWZOR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ at 800 uM by fluorescence based analysis
Measurement: IC50 = 6737 nM (pChEMBL 5.170000076293945)
Descriptors: MW 501.02, ALogP 3.75, HBA 8, HBD 6, PSA 136.12, QED 0.16
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-c3ccnnc3)nn2)c(C(=O)O)cc1F
InChIKey: KEGLNBCLJXFLRV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING in mouse RAW-Lucia ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 12940 nM (pChEMBL 4.889999866485596)
Descriptors: MW 363.31, ALogP 2, HBA 6, HBD 2, PSA 117.96, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccccc3)C2)nc1
InChIKey: RURNFMSWOBQBQV-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in SH-SY5Y cells measured for 25 mins in presence of capsaicin by fluorescence based microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3F)C2)nc1
InChIKey: JCECPTHRURCVHN-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in SH-SY5Y cells measured for 25 mins in presence of capsaicin by fluorescence based microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: VVVOXIMEZCMSSA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) by FRET assay
Measurement: IC50 = 3658 nM (pChEMBL 5.440000057220459)
Descriptors: MW 408.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N(C)C)cc1)n2CCC(C)C
InChIKey: SKPVSXMCZMZIKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably expressed in CHO-K1 cells co-expressing Galphaq16 by Fluo-4AM dye based calcium mobilization assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 464.61, ALogP 5.22, HBA 5, HBD 0, PSA 67.67, QED 0.44
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCCCC1
InChIKey: RJVQZTLPHCJXNB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXR alpha (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cc(Cl)cc(Cl)c3)cc2c1
InChIKey: ZDJFIKFQLKJRBA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of NanoLuc-fused CLK1 (unknown origin) transfected in HEK293T cells incubated for 3 hrs in presence of ATP by tracer K5 based NanoBRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.26, ALogP 4.97, HBA 4, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): CC(O)CC(C(=O)NCc1ccccc1)N(C)CC/C=C/c1ccccc1-c1ccccc1
InChIKey: OXIPDDGLJYYMCA-WOJGMQOQSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO 711 marker binding to mouse GAT1 by LC-ESI-MS/MS based competitive MS binding assay
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 442.6, ALogP 5.14, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)CCOC)CC3)CC2)c1
InChIKey: FNNKRCZBNZOMQJ-MEMLXQNLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins in presence of quinpirole by BRET analysis
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 466.07, ALogP 4.13, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@@H]1OC(C)=O
InChIKey: BWFBBSDBGYPACG-XNJHUCFUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 539.42
Compound (SMILES): Cc1n[nH]c2ncc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)cc12
InChIKey: LFAHWMOZPVCJAY-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to GSK3B (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 350.81, ALogP 3.71, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): COc1ccccc1-c1nnn(Cc2ccc(-c3nnc(C(F)F)o3)cn2)n1
InChIKey: YNZZZGZGZGBKPB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 incubated for 60 mins by fluorimetry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.33, ALogP 2.78, HBA 9, HBD 0, PSA 104.64, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: TZQMARCGMVCRDN-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in SH-SY5Y cells measured for 25 mins in presence of capsaicin by fluorescence based microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-SNVBAGLBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccccc2)CC1
InChIKey: RGPTYLNPCNVHNC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from adrenergic alpha 1A receptor (unknown origin) expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.61, ALogP 4.37, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccc[nH]c2=O)cc1NCc1ccc(Cl)s1
InChIKey: IELDEMOVCFANHT-UHFFFAOYSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of activated protein C (unknown origin) using S-2366 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.9, ALogP 4.25, HBA 6, HBD 2, PSA 79.78, QED 0.7
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-AYWSEEJGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: NSDQDNNJFIKBKR-SXGWCWSVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CC1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CCNC1=O
InChIKey: LXQXBEIFOYAXOP-WDZFZDKYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: ROWSPNRRBJYDCU-IRJNKLFQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma derived from esophageal cancer patient incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 615.99, ALogP -0.23, HBA 12, HBD 6, PSA 235.48, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: KMBQLGHUVLQUSG-YXSHCOQDSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9/alpha10 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1403.71
Compound (SMILES): O=C1NC(N[C@H]2CCCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-WQVXJKCVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccccc1)C(=O)O
InChIKey: MYGSRQXLHIWOEP-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 A163F mutant transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 467.41, ALogP 2.89, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C3CC3)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: YOBIWCLAYQWPPW-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin)
Measurement: IC50 = 12.82 nM (pChEMBL 7.889999866485596)
Descriptors: MW 659.83, ALogP 5.39, HBA 8, HBD 2, PSA 104.1, QED 0.28
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1cccc(S(C)(=O)=O)c1)C2(C)C
InChIKey: LKHMVKNMSWRHJH-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 545.67, ALogP 4.14, HBA 7, HBD 1, PSA 108.49, QED 0.41
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H](COP(=O)(O)O)[C@@H](CO)O[C@@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: HJKOMKJKXSGOEG-WESWSVJHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of RANTES release incubated for 20 hrs by ELISA
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1459.16
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CNC1=O
InChIKey: YKAWDEHFCQNJSK-CRNKYVSFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R stably overexpressing in HEK293 cells assessed as intracellular acumulation of cAMP level incubated for 30 mins measured by microbeta 2 microplate counter analysis
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 697.8, ALogP -0.23, HBA 7, HBD 10, PSA 251.87, QED 0.05
Compound (SMILES): COC(=O)[C@H](C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: UMWJBFSPIYCGRG-SDZLHINSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 330.37, ALogP 1.27, HBA 7, HBD 2, PSA 92.68, QED 0.65
Compound (SMILES): O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LGCHSPYDLIKTIC-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 338.37, ALogP 3.37, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: LMXLOYKFDZEHCS-SXGWCWSVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CCS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: ZMYPJUHAZZSTQN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 414.54, ALogP 3.41, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): CCCCNc1nc(N)nc2c(C)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: PIWWAZGACIXNOP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.55, ALogP 2.85, HBA 9, HBD 3, PSA 115.8, QED 0.47
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCCC1
InChIKey: BHDRCBRVTBITOC-LELXDKESSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 773.7 nM (pChEMBL 6.110000133514404)
Descriptors: MW 426.59, ALogP 4.43, HBA 6, HBD 1, PSA 66.82, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: OGOUVFOKYOKPNY-XMURTRJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full-length human HDAC8 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 457.57, ALogP 4.75, HBA 4, HBD 3, PSA 83.36, QED 0.37
Compound (SMILES): O=C1NC(NC2CCCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OQSBQXVIMQMCES-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): O=C1NC(Nc2nncs2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AMBKAVGTUWUVBS-OQFOIZHKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 328.38, ALogP 2.09, HBA 8, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): O=C1NC(N[C@H]2CCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ACOQCSBMVFAWQV-IUIMMGEKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 314.37, ALogP 1.5, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): COc1ccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: QZZHYZMBAUORBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) by FRET assay
Measurement: IC50 = 4495 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.61, ALogP 4.75, HBA 5, HBD 1, PSA 53.52, QED 0.42
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: RPMURXCKVNGXKQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.26, ALogP 3.07, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: DHBZIZPTHFPYRA-JTQLQIEISA-N
Target: Heat shock 70 kDa protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P17066
Assay: Inhibition of HspA6 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.42, ALogP 2.6, HBA 5, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2Cl)n1
InChIKey: GYRJFKFZTHWZOR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Competitive inhibition of human recombinant SIRT5 (34 to 269 residues) incubated for 2 hrs in presence of 11 uM of fluorogenic substrate Ac-Leu-Gly-Ser-Lys (Su)-AMC by fluorescence based analysis
Measurement: IC50 = 3207 nM (pChEMBL 5.489999771118164)
Descriptors: MW 501.02, ALogP 3.75, HBA 8, HBD 6, PSA 136.12, QED 0.16
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-c3ccnnc3)nn2)c(C(=O)O)cc1F
InChIKey: KEGLNBCLJXFLRV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in STING knockout human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.31, ALogP 2, HBA 6, HBD 2, PSA 117.96, QED 0.68
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: VVVOXIMEZCMSSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) by FRET assay
Measurement: IC50 = 7821 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N(C)C)cc1)n2CCC(C)C
InChIKey: SKPVSXMCZMZIKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably expressed in HEK293 cells assessed as induction of beta-arrestin 2 recruitment incubated for 2 hrs by luminescence based assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 464.61, ALogP 5.22, HBA 5, HBD 0, PSA 67.67, QED 0.44
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCCCC1
InChIKey: RJVQZTLPHCJXNB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88