lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cn1cc2c(nc(NCCCCN)n3nc(-c4ccco4)nc23)n1
InChIKey: KZNXLRAWLGDIDN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase by [alpha-32P]ATP based method
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.36, ALogP 1.42, HBA 9, HBD 2, PSA 112.09, QED 0.52
Compound (SMILES): Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12
InChIKey: KCCHUDANIWRWFS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS2 (873 to 1166 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 60 mins in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 312.34, ALogP 3.27, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: WXZWNCCNUXGJEF-DJKKODMXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.41, ALogP 0.17, HBA 10, HBD 3, PSA 201.49, QED 0.28
Compound (SMILES): CC(C)S(=O)(=O)C(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: IWFZFLLOUMQDCZ-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human HL expressed in COS7 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 507.62, ALogP 2.55, HBA 9, HBD 2, PSA 158.14, QED 0.37
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: XTTIHPZLEXNANF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.44, ALogP 1.44, HBA 6, HBD 1, PSA 94.3, QED 0.91
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(Cl)ccc1C(=O)OC)c(=O)n2C
InChIKey: GADOPBUEHNWEIU-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.97, ALogP 1.34, HBA 10, HBD 1, PSA 117.38, QED 0.42
Compound (SMILES): COC(=O)c1ccc(C(=O)c2cc(=O)n(O)c(=O)[nH]2)cc1
InChIKey: LCXZAGLCUULCPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using 5'-biotinylated oligonucleotide as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 290.23, ALogP -0.21, HBA 7, HBD 2, PSA 118.46, QED 0.46
Compound (SMILES): Fc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cn1
InChIKey: PHOWRYFJQMLGOQ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.44, ALogP 3.47, HBA 6, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2ccc(Cl)c3c2CCC3)n1
InChIKey: MCBRWQUTXJYWCL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 370.26, ALogP 4.19, HBA 5, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): CCc1cc(Cc2ccc(CCO)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: ISFMNSBYUVHDCJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 352.87, ALogP 4.49, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): C#CCN1CCC(/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIKey: MDTRBZGINQEXRZ-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Irreversible inhibition of recombinant human MAOB expressed in Pichia pastoris using varying levels of kynuramine as substrate measured after 5 mins by Michaelis-Menten equation analysis
Measurement: Ki = 17250 nM (pChEMBL 4.760000228881836)
Descriptors: MW 293.33, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cccc(-c2ncn(CC(F)F)c2-c2ccc3nccn3c2)n1
InChIKey: WLMJUROXDOGLTR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 in TGFbeta-stimulated mink Mv1Lu cells assessed as reduction in SMAD nuclear translocation preincubated for 1 hr followed by TGFbeta-stimulation for 15 mins by array scan based method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 339.35, ALogP 3.83, HBA 5, HBD 0, PSA 48.01, QED 0.57
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: RUDKRUDNBKIVLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 575.76, ALogP 7.05, HBA 6, HBD 1, PSA 72.28, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(O)c1
InChIKey: YHIKLLSOXYXUBM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OCC)C(=O)OCC)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: UCNHVBBFTAXUSX-DMTNHVFBSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 688.78, ALogP 3.59, HBA 11, HBD 4, PSA 202.81, QED 0.04
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(O)cc1
InChIKey: MCFVAJQSSWIGSN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(-c5ccc(-c6cn(CCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: PGIAUFFQHWYDDN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1157.2
Compound (SMILES): Cn1cc(-c2ccc3cc(C(=O)N[C@@H]4CCN(C#N)C4)n(C)c3c2)cn1
InChIKey: IOURSFGEKDQKOL-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.41, ALogP 1.86, HBA 6, HBD 1, PSA 78.88, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2cc(=O)n(C(C)(C)C)[s+]2[O-])cc2ccccc21
InChIKey: VXYIQPFTORVWOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 388.49, ALogP 4.74, HBA 6, HBD 0, PSA 76.29, QED 0.56
Compound (SMILES): CCCCCCCNCC12c3ccccc3C(c3ccccc31)C1C(=O)N(CCCCCCC)C(=O)C12
InChIKey: JGANZSFJTHWDTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.73, ALogP 6.56, HBA 3, HBD 1, PSA 49.41, QED 0.24
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C
InChIKey: DCHQNZAIUFIFEB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 478.55, ALogP 3.68, HBA 8, HBD 1, PSA 75, QED 0.45
Compound (SMILES): Cc1cc(-n2cc(C3=CCOCC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)[nH]n1
InChIKey: MLJKSWPNIQXPCX-HNNXBMFYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mins by sandwich ELISA
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 418.48, ALogP 4.57, HBA 6, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1-c1ccccc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: XCPPYPUUPSDTJO-DHUJRADRSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 hr using [3H] lanosterol as substrate by HPLC analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 605.67, ALogP 8.24, HBA 6, HBD 1, PSA 85.84, QED 0.18
Compound (SMILES): Cc1cccc(S(=O)(=O)[C@@]23CCN(C(=O)[C@H]4CC[C@H](C(=O)O)CC4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)c1
InChIKey: UCLOLQONKUCIPI-FGXABTBTSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 649.63, ALogP 6.39, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1c1cccc(Br)c1
InChIKey: GCFPGFUOEIYTMZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.1, ALogP 4.84, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cccc(Br)c3)cs2)cc1
InChIKey: BQIQIDNGQSNUJD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin) assessed as reduction in nucleolin phosphorylation in presence of ATP by radiometric kinase assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 375.25, ALogP 5.01, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cccc(-c3ccccc3)n2)C1
InChIKey: ALQDOFUKVWMNOO-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 292.34, ALogP 2.03, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)N3CCc4ccccc43)[C@H]2C1
InChIKey: DYMWDTUJPDRKIQ-HIFRSBDPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.35, ALogP 1.66, HBA 3, HBD 0, PSA 50.58, QED 0.68
Compound (SMILES): O=C(CCCO)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: WYHNYHVVJRWBDV-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Ala-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.41, ALogP 1.95, HBA 6, HBD 2, PSA 100.35, QED 0.43
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCc3ccccc3)cc2)s1
InChIKey: VAEJOVDNYDUKQR-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.57, ALogP 3.06, HBA 6, HBD 1, PSA 94.3, QED 0.63
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(COC(=O)[C@H](O)[C@H](C)O)=CC2=O
InChIKey: SNMWIYQJPOFTRL-SQAHTOPUSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of beta1 subunit of 20S proteasome in human erythrocytes using Z-LLE-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometeric analysis
Measurement: IC50 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 478.58, ALogP 1.44, HBA 8, HBD 4, PSA 136.82, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: YNDQSYNAWXKDSD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from human N-(HN)6-GST-TCS-RORC LBD (258 to 518 residues) incubated for 16 hrs by scintillation proximity competition binding assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 602.55, ALogP 4.83, HBA 5, HBD 3, PSA 112.57, QED 0.3
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(-c5ccccc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: VCRVOVUTAHEQNK-RHLYTPARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor-1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 460.57, ALogP 4.52, HBA 6, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIKey: XTRQLWDUMOTTDA-OAQYLSRUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His6-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf21 cells using STK as substrate by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.64, ALogP 3.59, HBA 10, HBD 3, PSA 133.42, QED 0.28
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2ccc(Br)cc12
InChIKey: QPWALSGYSNGDJL-NTEUORMPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 (V592 to Y969 residues) expressed in bacterial expression system
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 469.43, ALogP 5.72, HBA 5, HBD 1, PSA 50.28, QED 0.39
Compound (SMILES): C1=C\CCc2cc3c[n+](c2)CCCC/C=C\CC[C@@H]2CN(CCCC/1)CC[C@@H]32
InChIKey: KZDYUCMVPIMNIK-TWDPEFEGSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20s constitutive proteasome beta1 caspase-like activity in human erythrocytes using Boc-Leu-Arg-Arg-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.61, ALogP 5.57, HBA 1, HBD 0, PSA 7.12, QED 0.42
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1
InChIKey: CSXUQZMURGRPLY-WKULSOCRSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi5 cells using L-leucine 7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence microplate reader method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 469.93, ALogP 5.55, HBA 4, HBD 3, PSA 95.16, QED 0.22
Compound (SMILES): CCC(Cc1ccccc1)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s1
InChIKey: WCGVNOXIQYDYLH-LYKKTTPLSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.55, ALogP 2.93, HBA 4, HBD 5, PSA 128.3, QED 0.22
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(O/C=C/c3cnc(N)nc3)c(O)c(F)c2Br)C1=O
InChIKey: GPSBGQWAFUUFJH-OIUYUKGDSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 467.28, ALogP 3.38, HBA 8, HBD 2, PSA 118.64, QED 0.52
Compound (SMILES): O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1
InChIKey: VKQBTIMLSDGNLG-QHCPKHFHSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Antagonist activity at human follicle stimulating hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition and measured after 120 mins by cell based TR-FRET assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 459.46, ALogP 5.12, HBA 5, HBD 1, PSA 80.24, QED 0.46
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: FFFOZOQSDJISHN-GXTWGEPZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-fused mTOR (1360 to 2549 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 368.44, ALogP 1.11, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-MCIONIFRSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IFN-alpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN-alpha addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: HJCZSXXNGSCTCK-WTANZTACSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 2815.4
Compound (SMILES): CN(C)C(=O)CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: SGLYTKUAFQGFJG-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 expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 435.57, ALogP 2.97, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCCC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: OSCRFGZIFNWYIZ-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 22.14 nM (pChEMBL 7.659999847412109)
Descriptors: MW 540.64, ALogP 3.91, HBA 8, HBD 3, PSA 119.92, QED 0.44
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2cc(Cl)ccc21
InChIKey: HWQDCIWDPIJWPP-QQTULTPQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 483.94, ALogP 3.73, HBA 5, HBD 3, PSA 133.96, QED 0.52
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCC6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCC1
InChIKey: LNLZQPLAMPISGJ-BHBXGUOQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a JFH1 (L31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 818.93, ALogP 6.3, HBA 10, HBD 4, PSA 193.1, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(=O)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GSRICTLXWVLMEL-NMMXZXHFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human natural killer cells assessed as reduction in IL23/IL18-induced IFNgamma production incubated for 20 to 24 hrs by ELISA
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 1718.02
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(=O)(=O)c2ccc(O)cc2)C=C[C@H]1OC(C)=O
InChIKey: OQMLCDBLTFXKNA-BZUAXINKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.39, ALogP 0.45, HBA 8, HBD 2, PSA 128.23, QED 0.53
Compound (SMILES): c1ccc(CN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2nc3ccccc3o2)nc1
InChIKey: IJSQKMVQVAFWDN-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at chemR23 expressed in human CAL1 cells assessed as increase in intracellular calcium ion concentration
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 5.28, HBA 7, HBD 1, PSA 96.62, QED 0.35
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: GBHZHHXZBIYARG-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 318.33, ALogP 3.39, HBA 4, HBD 1, PSA 64.24, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2ccccc2OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: JWBAMUHYRVTJPB-FDAWAROLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 573.63, ALogP 3.7, HBA 10, HBD 1, PSA 151.9, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: GWVDWTAHBGFKKT-VROPFNGYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 590.72, ALogP 2.94, HBA 6, HBD 4, PSA 139.95, QED 0.3
Compound (SMILES): COc1cc(NC(=O)/C=C/CN(C)C)ccc1Nc1nc(Nc2ccccc2C(N)=O)c2cc[nH]c2n1
InChIKey: WGHMALGADCSSKX-RMKNXTFCSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 500.56, ALogP 3.61, HBA 8, HBD 5, PSA 150.29, QED 0.21
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: ALMRAXUYNOTNJB-UHFFFAOYSA-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 534.69, ALogP 3.75, HBA 8, HBD 1, PSA 86.82, QED 0.39
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1
InChIKey: QLXULUNLCRKWRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: GPCRScan assay: inhibition of D2
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.38, ALogP 2.65, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIKey: GQSSXKRUKAMOQS-QFIPXVFZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wild type KRAS in human SNUC5 cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 528.66, ALogP 3.21, HBA 8, HBD 1, PSA 85.27, QED 0.49
Compound (SMILES): C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCC3CC3)cc2[nH]c1=O
InChIKey: MWYSDNPPAIJPJV-LBPRGKRZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human Myc-DDK-tagged IDH1 R132C mutant using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 45 mins by diaphorase/resazurin dye based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.89, ALogP 3.71, HBA 6, HBD 2, PSA 99.91, QED 0.63
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(C(F)(F)F)cccc3[nH]2)n1
InChIKey: JGGBRWHPNILALE-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 476.43, ALogP 3.41, HBA 6, HBD 3, PSA 108.73, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: WICLAAAUGCVLKH-UUWLLAPKSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase using Boc-QAR-MCA as susbtrate measured every 60 secs for 10 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1633.84
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)N3CCC(N4CCOCC4)CC3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: JDRBWHJXQOIQSD-XUTJKUGGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3-JH1/JH2 domain (512 to 1124 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured after 45 mins by MS analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 489.62, ALogP 3.42, HBA 7, HBD 1, PSA 103.07, QED 0.59
Compound (SMILES): CC(C)S(=O)(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: QCQRKNICGQEBMH-HNNXBMFYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.71, ALogP 1.52, HBA 8, HBD 2, PSA 143.71, QED 0.51
Compound (SMILES): Cc1nc(C)c(C(=O)NCc2ccccc2)s1
InChIKey: FXFUXZVNPRJEHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.34, ALogP 2.69, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4ccccc4)C3)cc2oc1=O.Cl
InChIKey: GHBXHJUNRCOQBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometric Ellman's method
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.48, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
InChIKey: LETMYYZWCFHZLY-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 270.33, ALogP 4.67, HBA 2, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: BCZBXBPPQPLALA-ZXXUFNDKSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.142 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3989.54
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NS2(=O)=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZAVHYYCSZQXPFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic site preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 378.41, ALogP 3.04, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cncnc1
InChIKey: ZZGIOJNVAOUXRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as suppression of dopamine-induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 72516 nM (pChEMBL 4.139999866485596)
Descriptors: MW 332.8, ALogP 1.29, HBA 6, HBD 1, PSA 74.25, QED 0.91
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)c3cccc(F)c3)CC2)n1
InChIKey: MDIBBZYMQUDVAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cell membranes assessed as reduction in quisqualate-induced Ca2+ mobilization incubated for 18 hrs and measured every 1.5 secs intervals for 60 secs by Fluo-4/AM dye-based fluorescence analysis
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.39, ALogP 3.74, HBA 2, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): C=Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: VLVDVVWLCJDPGT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 376.44, ALogP 4.94, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: FCBKPIWSITYCQD-UHFFFAOYSA-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.61, ALogP 1.29, HBA 11, HBD 2, PSA 131.62, QED 0.49
Compound (SMILES): Nc1ncc(N2CCN(c3ccc(Cl)cc3)CC2)c(N)n1
InChIKey: WIVLWIBQXXJWKL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: TBD: TBD
Measurement: IC50 = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 304.79, ALogP 1.62, HBA 6, HBD 2, PSA 84.3, QED 0.88
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1
InChIKey: YEZJTTVQWKXURB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 370.88, ALogP 2.42, HBA 4, HBD 2, PSA 103.25, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@H](C)O
InChIKey: SBCKEQYCRYNDSU-HMNQTHTCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at GFP-tagged neuropeptide Y4R (unknown origin) expressed in HEK293T cells assessed as beta-arrestin2 recruitment measured after 60 mins by H33342 staining-based imaging method
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 4050.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)Nc2ccccc2N)cc1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIKey: CADXOGZMLIVVAM-HGHHWUKJSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) pre-incubated for 5 mins before fluorogenic substrate Boc-Lys (acetyl)-AMC or Boc-Lys (triflouroacetyl)-AMC addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 650.63
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIKey: CRSHTYPFKXPVRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 262.27, ALogP -1.23, HBA 5, HBD 2, PSA 123.4, QED 0.66
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2CC2CCOCC2)cn(C)c1=O
InChIKey: IWELMDBRVJWCNU-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 337.42, ALogP 3.14, HBA 5, HBD 0, PSA 49.05, QED 0.74
Compound (SMILES): N.N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2O[C@H](c3ccccc3)O[C@H]21
InChIKey: BCGDNNLMSKVHGV-TVTGSROBSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 595.29, ALogP 1.13, HBA 14, HBD 5, PSA 257.13, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)c4cccc(OC)c4c3[nH]2)cc1
InChIKey: KCQYCVMSWZNNRJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 361.4, ALogP 4.37, HBA 4, HBD 1, PSA 60.55, QED 0.55
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: WEEOHCWFBRRIJJ-UHFFFAOYSA-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 526.69, ALogP 3.19, HBA 8, HBD 2, PSA 103.45, QED 0.4