lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1
InChIKey: NVASULWOVJHINL-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 437.46, ALogP 2.61, HBA 7, HBD 2, PSA 125.15, QED 0.44
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: JZODIZVZXTYVST-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 398.62
Compound (SMILES): CC1(C)CN(c2ncnc3sc(C(=O)NCC4CCNCC4)nc23)c2ccccc21
InChIKey: NQKUBPWGXDRNCR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 422.56, ALogP 3.25, HBA 7, HBD 2, PSA 83.04, QED 0.67
Compound (SMILES): Clc1ccnc(-n2ccc3ncccc32)n1
InChIKey: QPNVVUPSBGLECA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Inhibition of MSK2 (unknown origin) FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 230.66, ALogP 2.47, HBA 4, HBD 0, PSA 43.6, QED 0.6
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NC(=O)OC(C)(C)C)cc1
InChIKey: YUNPMCWXVUVVSZ-KCHLEUMXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 24.81 nM (pChEMBL 7.610000133514404)
Descriptors: MW 715.29, ALogP 2.77, HBA 7, HBD 6, PSA 183.83, QED 0.14
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3c[nH]nc3-c3ccccc3)cc2)c1
InChIKey: JSWVYHFTVIMFIX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 375.45, ALogP 4.06, HBA 3, HBD 2, PSA 88.84, QED 0.56
Compound (SMILES): C=CC(=O)N1C[C@@H]2CCOc3c(Cl)c(-c4c(O)cccc4F)c(F)c4ncnc(c34)N2C[C@H]1C
InChIKey: KYVBBJIEKCCZTM-OLZOCXBDSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of p90RSK phosphorylation in human NCI-H358 cells harboring KRAS G12C mutant measured for 2 hrs by immunofluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 486.91, ALogP 4.31, HBA 6, HBD 1, PSA 78.79, QED 0.54
Compound (SMILES): COCCNC(=O)[C@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: QPXXRLGYRSUOAR-JKSUJKDBSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 510.4, ALogP 3.47, HBA 8, HBD 2, PSA 106.85, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccc(OC(F)(F)F)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIKey: KHYXXPXLEAQCEO-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 in human venous blood assessed as receptor internalization measured for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 610.54, ALogP 5.09, HBA 9, HBD 1, PSA 105.06, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: LNQBRNWRXOUUPQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Induction of AKT2 degradation in human NCI-H1975 cells assessed as reduction in AKT2 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 871.18, ALogP 9.71, HBA 10, HBD 3, PSA 133.72, QED 0.05
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: KIAKJNRDKPGTQR-OAGGEKHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SMAD1 phosphorylation incubated for 1 hr followed BMP-7 stimulation for 30 mins by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 465.56, ALogP 1.88, HBA 9, HBD 2, PSA 115.4, QED 0.6
Compound (SMILES): CCCC(C)COc1ccc([C@H](Cn2ccnn2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: CIJNEEAZACWPNP-LZJVKYBRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.56, ALogP 4.75, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1cc(Br)c(O)c(Br)c1)=NO2
InChIKey: AEBCAZWEMFVRHE-FUHWJXTLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using butyrylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 659.95, ALogP 4, HBA 6, HBD 3, PSA 100.38, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCN(CC)CC1
InChIKey: TZFDDLITXPIGMJ-OHUMZHCVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 531.01, ALogP 2.05, HBA 10, HBD 3, PSA 121.31, QED 0.44
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(Cl)cc1F
InChIKey: ZGVHOERMFFOQEE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 495.94, ALogP 3.41, HBA 7, HBD 1, PSA 91.04, QED 0.38
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCC5)C(O)(O)[C@]23N1
InChIKey: ZQXXVCXFDRFOAC-NUXNZHGMSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.45, ALogP -2.64, HBA 6, HBD 9, PSA 176.82, QED 0.24
Compound (SMILES): CCOC(=O)CCN1CCN(c2cccc(C3CCCCN3C(=O)OCc3ccccc3)c2)CC1
InChIKey: DKVLUPHCHVGISN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 479.62, ALogP 4.63, HBA 6, HBD 0, PSA 62.32, QED 0.51
Compound (SMILES): Cc1cc2nc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3)oc2cc1C
InChIKey: WAZYUDWPQWJPCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 421.84, ALogP 5.93, HBA 5, HBD 1, PSA 98.27, QED 0.33
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1
InChIKey: GZBTUUGHMVQMEI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.46, ALogP 3.82, HBA 3, HBD 2, PSA 46.06, QED 0.69
Compound (SMILES): Cc1nccc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c1C
InChIKey: SPVPBNOTYMSIKC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)NC(=O)CCCCCCN[C@H]1CCCN(C1)c1ccc3ncc(n3n1)C#C2
InChIKey: LAGWYIRRSPYNAO-SANMLTNESA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 50 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 678.16, ALogP 6.82, HBA 7, HBD 3, PSA 103.66, QED 0.2
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccn(C)n3)nc3ccsc23)CC1
InChIKey: PRSQRSCRFXKOHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type EGFR (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 384.47, ALogP 2.72, HBA 8, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): COc1cc(C)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChIKey: YIBSESZNXRQSJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human CHEP cells assessed as inhibition of EPO-induced cell survival preincubated for 1 hr followed by EPO addition and measured after 48 hrs by CellTiter-Glo luminescent assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 377.4, ALogP 4.02, HBA 7, HBD 3, PSA 105.07, QED 0.48
Compound (SMILES): N#Cc1ccc(Cl)nc1-n1ccc2ncncc21
InChIKey: AFZXKZNWMHCMPD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Inhibition of MSK2 (unknown origin) FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 255.67, ALogP 2.34, HBA 5, HBD 0, PSA 67.39, QED 0.63
Compound (SMILES): N#Cc1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1F
InChIKey: MANWEVRFIKXCME-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 277.28, ALogP 1.37, HBA 4, HBD 2, PSA 89.51, QED 0.65
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: BXEHPWUOZLISND-SWGHGFEUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 915.11, ALogP 6.12, HBA 14, HBD 4, PSA 208.91, QED 0.07
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(O)c1
InChIKey: ITLJOJDZTQMFQG-SBFWRKJZSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.61, ALogP 0.99, HBA 9, HBD 6, PSA 180.44, QED 0.19
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4ccc(OCCO)cc4)oc23)c1
InChIKey: DCUOQXKIZVNMPI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 596.61, ALogP 5.67, HBA 8, HBD 2, PSA 120, QED 0.21
Compound (SMILES): CC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCOCC1
InChIKey: NZIQNLGMMJGSQU-MUGAAPJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated-labeled BTK-selective probe binding to BTK in human Ramos assessed as target occupancy pretreated for 1 hr followed by probe addition measured for 18 hrs by AlphaScreen assay
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 610.69, ALogP 4.56, HBA 10, HBD 1, PSA 135.42, QED 0.22
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN(C2)[C@@H]13
InChIKey: LRLCVRYKAFDXKU-YGOSVGOTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of rat VMAT2 transfected in HEK cells using FFN206 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.42, ALogP 3.93, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc2ccccc12
InChIKey: UIGLWODWHQAVBK-PKNBQFBNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent based fluorometric analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 305.33, ALogP 3.9, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)[C@H]2CC[C@H](c3ccncc3)CC2)c1
InChIKey: IQNOBOSIDWEVKC-JFIYKMOQSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.45, ALogP 4.24, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): COc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: QNIRZGVLRPNLDU-VHFSOBRXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 506.52, ALogP 1.67, HBA 10, HBD 2, PSA 136.91, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: HBAMLGUTBGRDRD-QNRMUOFQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1270.28
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(N)c3)ccc21
InChIKey: CTOQMWLUEPHDQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 1.06, HBA 6, HBD 3, PSA 133.1, QED 0.65
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2cccnc2F)CC1
InChIKey: YYPPWGSBQZKTSB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as inhibitory constant using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.52, ALogP 2.31, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)cc4)cc3c2n1C1CCN(C)CC1
InChIKey: IZRXPBXKMRFISU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 372.47, ALogP 4.53, HBA 5, HBD 1, PSA 54.18, QED 0.56
Compound (SMILES): Cc1cc2ncncc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: SSZAAHLAQZPHBG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKK peptide as substrate preincubated with compound for 30 mins followed by substrate addition and further incubated for 40 mins in presence of ATP by TR-FRET assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 391.44, ALogP 2.48, HBA 9, HBD 1, PSA 99.75, QED 0.57
Compound (SMILES): [2H]C([2H])(c1c[nH]c2cccc(O)c12)[C@H]1CCCN1C([2H])([2H])[2H]
InChIKey: XYRKPZYRLSWABB-PFAYAGKDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor incubated for 90 mins by Microbeta2 scintillation counting analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 230.31, ALogP 2.51, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): COc1cc2c(N3CCC3)ccnc2cc1OCCCN1CCCC1
InChIKey: KPQHWZRUQMETCZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 4366.6 nM (pChEMBL 5.360000133514404)
Descriptors: MW 341.46, ALogP 3.32, HBA 5, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): Cn1ccc2ncnc(Nc3ccc(F)cc3OC3CCCC3)c21
InChIKey: GQPLXSNGJYAHSH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 326.38, ALogP 4.17, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): O=C(/C=C/C1CCN(CCc2ccccc2)CC1)NO
InChIKey: LPMFCCCECUVGJJ-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using ZMAL (Z-(Ac)Lys-AMC as substrate incubated for 20 mins and measured by homogenous fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.36, ALogP 2, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4cccc(Br)c4)C3)cc2)C1
InChIKey: PFKCWNWNAUYJJJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.31, ALogP 3.92, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1coc(-c2ccc(OS(N)(=O)=O)cc2)n1
InChIKey: CGGSIRYHWPNHOS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.42, ALogP 2.51, HBA 6, HBD 1, PSA 115.73, QED 0.72
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: WJBFVDSVLOMDGU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as reduction in ethidium bromide dye uptake preincubated for 15 mins followed by BzATP addition and measured after 30 mins by Ethidium bromide dye based fluorescence plate reader analysis
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.45, ALogP 3.42, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: ZZLBLRZRJQYFTA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 642.8, ALogP 4.49, HBA 9, HBD 4, PSA 148.48, QED 0.09
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cc(C4=CCCC4)ccc3nc21
InChIKey: RBMXADXPRMLUMH-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.48, ALogP 4.14, HBA 6, HBD 3, PSA 120.05, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCOCCOCCn1cc(CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23C=Cc2cc([N+](=O)[O-])ccc2O3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23CCc2cc([N+](=O)[O-])ccc2O3)nn1
InChIKey: QGUDJRLYHSLQDK-JNJOEZQJSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of Cathepsin E (unknown origin) using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate incubated for 120 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 3036.58
Compound (SMILES): CC(C)(NS(C)(=O)=O)c1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: WWCBPZQPTVVVHF-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.49, ALogP 2.48, HBA 5, HBD 3, PSA 113.76, QED 0.64
Compound (SMILES): C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)CC
InChIKey: AQLTUWTUANKXRS-OXKGMMJMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate by spectrophotometer analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 624.77, ALogP 4.03, HBA 9, HBD 5, PSA 195.73, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1C[C@H]2C[C@@H]1CN2C
InChIKey: MHEIRLJCOUCXJB-OLQDDANTSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 529, ALogP 1.8, HBA 10, HBD 3, PSA 121.31, QED 0.46
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCCC3)c1C)C1CCOCC1
InChIKey: MHYLKECUUWNWIX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 626.84, ALogP 5.7, HBA 6, HBD 2, PSA 86.9, QED 0.3
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: LZMOYLKSFNWJNY-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincubated for 2 mins followed by substrate addition and measured upto 6 mins in the presence of UV irradiation by spectrophotometric analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 806.63, ALogP 5.13, HBA 9, HBD 9, PSA 268.81, QED 0.08
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)n1
InChIKey: MHQPAMQKPZNORS-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Determination of the IC50 for KLK1: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 474.52, ALogP 2.02, HBA 9, HBD 1, PSA 113.16, QED 0.37
Compound (SMILES): C[Si](C)(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1CCCCC1
InChIKey: QQDKQVVLCMCRDB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity against human LXRbeta expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRbeta incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 384.44
Compound (SMILES): Nc1sc(-c2ccc(-c3cn(CCCCCCCNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nn3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: UCJAMDTYPKYTDZ-GYNPLWBUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 853.93, ALogP 6.99, HBA 15, HBD 5, PSA 199.35, QED 0.05
Compound (SMILES): C[C@@]1(c2cc(-c3cc4c(cn3)OC(F)(F)O4)ccc2F)CC[C@@](C)(S(=O)(=O)C(F)(F)F)C(N)=N1
InChIKey: BURDKPAOMXRSRM-ZWKOTPCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.43, ALogP 4.27, HBA 7, HBD 1, PSA 103.87, QED 0.62
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIKey: OHUHVTCQTUDPIJ-RNHBAAACSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of TAF1 bromodomain 2(unknown origin) by Alphascreen assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 412.52, ALogP 2.91, HBA 7, HBD 2, PSA 107.85, QED 0.68
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCCC2)cc1
InChIKey: XTWOKGWVMFHYAN-HSZRJFAPSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular histone H3 acetylation at lysine 27 residue incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 446.55, ALogP 4.4, HBA 4, HBD 2, PSA 87.32, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: ABMMNRTWEULQKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.5, ALogP 2.65, HBA 6, HBD 2, PSA 85.89, QED 0.62
Compound (SMILES): N#Cc1cc(F)cc(-c2cncc(-c3nc4c(Cl)cccc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIKey: PANOLJWIMSTRFL-INIZCTEOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.89, ALogP 4.49, HBA 5, HBD 2, PSA 94.62, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: NDXNRYJTYFEIAB-IBGZPJMESA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 457.87, ALogP 4.42, HBA 7, HBD 2, PSA 91.97, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(N)n(C(=O)Nc3ccc(-c4cc(OCc5ccccc5)cc(C(=O)O)c4)cc3)n2)cc1
InChIKey: SPZYWXLERLDQNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH1 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as dissociation constant measured upto 30 mins in presence of tracer by competitive fluorescence polarization assay
Measurement: Kd = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 577.6, ALogP 4.99, HBA 9, HBD 5, PSA 173.49, QED 0.16
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: YKUKUFCYAVZWHM-RZCQQDKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 490.65, ALogP 1.26, HBA 5, HBD 3, PSA 124.68, QED 0.42
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)NC1CCOC1)C2
InChIKey: BFBQNXDBCFYSQA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 452.49, ALogP 2.55, HBA 7, HBD 1, PSA 94.4, QED 0.64
Compound (SMILES): CC[N+](C)(CC)[C@@H]1C[C@H]1Oc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: XDAOTPVLMHRNED-OKULQAPRSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 322.47, ALogP 4.86, HBA 1, HBD 0, PSA 9.23, QED 0.52
Compound (SMILES): O=C1NC(Nc2ccccc2)=NC1Cc1ccc2c(c1)OCO2
InChIKey: VXXMBELSQFPSMO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 1.92, HBA 5, HBD 2, PSA 71.95, QED 0.91
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1cn(Cc2ccc(Cl)c(Cl)c2)nn1
InChIKey: BTPBENYBEKUTRG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 606.54, ALogP 6.28, HBA 6, HBD 1, PSA 97.19, QED 0.2
Compound (SMILES): CCCC[N+](C)(CCCc1c[nH]c2ccccc12)CCC1CCCCCC1.[I-]
InChIKey: YKPRVECQXVOSDK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 23203 nM (pChEMBL 4.630000114440918)
Descriptors: MW 369.62, ALogP 6.71, HBA 0, HBD 1, PSA 15.79, QED 0.35
Compound (SMILES): CCN(CC)CCSCC(=O)c1ccc2[nH]c3nccc(Cl)c3c2c1
InChIKey: VIBRVIBXGIWSMS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.93, ALogP 4.63, HBA 4, HBD 1, PSA 48.99, QED 0.46
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CCC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RKCMKVSZGZVPIF-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 444.54, ALogP 3.32, HBA 6, HBD 2, PSA 105.62, QED 0.63
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(C)(C)F)cc2)CC1
InChIKey: KHZQEPUBCZALHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 9.22 nM (pChEMBL 8.039999961853027)
Descriptors: MW 446.54, ALogP 4.15, HBA 4, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(C)(CN)C2)c1
InChIKey: YEACCEDRWDFZPO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 437.47, ALogP 4.8, HBA 4, HBD 2, PSA 70.83, QED 0.48
Compound (SMILES): CC(C)[C@@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: QOQBHFRGNKZXKZ-UUIJZJDISA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human ARG2 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 343.23
Compound (SMILES): CCN1CCN(c2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: MJPUSTKHUHNRCG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 34850 nM (pChEMBL 4.460000038146973)
Descriptors: MW 306.41, ALogP 3.37, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1cn(Cc2ccccc2)nn1
InChIKey: JRRKRVPHDPZFRL-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 537.65, ALogP 4.97, HBA 6, HBD 1, PSA 97.19, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc5cnccc5c4)ccc3C)cn2)c1
InChIKey: XXKYXXNDMNIKFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 543.59, ALogP 5.71, HBA 7, HBD 4, PSA 138, QED 0.18
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccn(CC#N)c(=O)c34)CC2)CC1
InChIKey: HGLZLKIEOLRRSD-UAPYVXQJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 520.6, ALogP 1.9, HBA 12, HBD 2, PSA 146.23, QED 0.49
Compound (SMILES): COc1cc(N2CCC3(CCNC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: XBWFEOXHBSXFLL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 541.04, ALogP 5.45, HBA 8, HBD 3, PSA 91.41, QED 0.34
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1cccc(Cl)c1N3
InChIKey: FEWQJSJTANJINR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 399.88, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C(F)(F)F)c1)OCCCCC(=O)NCCN(C)c1ccc3ncc(n3n1)C#C2
InChIKey: RUKTWERRDLRGTH-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 50 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 702.78, ALogP 4.57, HBA 9, HBD 2, PSA 107.34, QED 0.3
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)c(C)c1
InChIKey: SALMIPDLGBALHF-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 311.19
Compound (SMILES): CC(C)(C)c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: RRMKDTDKEQJZDZ-DNSZXJMNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 497.6, ALogP 2.29, HBA 10, HBD 4, PSA 134.78, QED 0.39
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(Sc5cnc(N6CCC7(CC6)Cc6ccccc6[C@H]7N)cn5)c(Cl)n4)ncc3F)cc2n1C(C)C
InChIKey: MURWJADXFXGPIX-UUWRZZSWSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 445.4 nM (pChEMBL 6.349999904632568)
Descriptors: MW 725.27, ALogP 8.24, HBA 11, HBD 2, PSA 123.56, QED 0.16
Compound (SMILES): Nc1nc(Nc2ccc(Oc3cccc(Cl)c3)cc2)c2cc[nH]c2n1
InChIKey: LPNSEKRFFILAEC-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.8, ALogP 4.73, HBA 5, HBD 3, PSA 88.85, QED 0.49
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(c5ccccn5)CC4)cc3)oc12
InChIKey: VNWOJNLRTJFWRQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Binding affinity to N-terminal His6-tagged USP8 catalytic domain (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance method
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 525.57, ALogP 4.73, HBA 9, HBD 3, PSA 127.95, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3cc4c(=O)[nH]n(C(=O)c5ccc(S(N)(=O)=O)cc5)c(=O)c4cc3c2=O)cc1
InChIKey: ZCNNRCNHSDCBOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 10.14 nM (pChEMBL 7.989999771118164)
Descriptors: MW 612.56, ALogP -1.64, HBA 12, HBD 4, PSA 264.18, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: KGPIBWMECOGVNE-MQTGOYKESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EP73
Assay: Inhibition of mouse recombinant PD-1/PD-L1 interaction preincubated with compound for 2 hrs followed by PD-1 protein addition and measured after 1.5 hrs by by inhibitor screening ELISA assay pair kit method
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1598.79
Compound (SMILES): CC(=O)SCCCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21
InChIKey: KDQDYPHWQXCLAL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.66, ALogP 6.04, HBA 4, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)c(OC)cc3OC)c2=O)cc1
InChIKey: LFIZOZFFIDQLGK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from human recombinant S1PR1 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.97, ALogP 3.12, HBA 9, HBD 2, PSA 129.89, QED 0.33