lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: LEPQPDCNPOOARB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 525.59, ALogP 5.31, HBA 5, HBD 0, PSA 72.91, QED 0.49
Compound (SMILES): Cc1c(OCC(=O)NO)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: GVWDVDKJUMNNIT-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT assessed as reduction in AP3Aase activity measured after 45 mins by HPLC analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 303.31, ALogP 1.86, HBA 5, HBD 2, PSA 88.77, QED 0.51
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3C(F)F)CC2)CC1
InChIKey: VVMHHKDXTBDEPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) measured by ELISA
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 604.09, ALogP 6.02, HBA 8, HBD 2, PSA 76.63, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCC(=O)NCC(=O)O)cc1
InChIKey: HBJXSTZUNMSEQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 330.32, ALogP -1.34, HBA 5, HBD 5, PSA 167.69, QED 0.43
Compound (SMILES): O=C(N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)C1(c2ccccc2)CCNC1
InChIKey: IVEGMVFUAFIOCP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.57, ALogP 1.53, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(N)=O
InChIKey: ULIROTACYRLDQH-FWEHEUNISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 716.24, ALogP -0.03, HBA 10, HBD 5, PSA 219.74, QED 0.26
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(C(F)(F)F)cc1
InChIKey: CSPJPLIQFUNNNU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 883.08 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.18
Compound (SMILES): Cc1nc(-c2ccc3c(c2)OCO3)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: CEFPPDKMUCDGCU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by TR FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.36, ALogP 3.31, HBA 6, HBD 2, PSA 98.94, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC
InChIKey: HHVNJGKFVQWDDR-ONWTZPQZSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to recombinant SARS-COV2 S-RBD incubated for 5 mins by microscale thermophoresis analysis
Measurement: Kd = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 2788.01
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)N[C@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)cc1
InChIKey: WYHVLFSGMSULGK-HXUWFJFHSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by MST assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 563.4, ALogP 4.73, HBA 4, HBD 3, PSA 144.26, QED 0.11
Compound (SMILES): O=C(O)Cc1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: YBLAHRLQSYUXDI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.87, ALogP 3.16, HBA 7, HBD 1, PSA 98.72, QED 0.48
Compound (SMILES): COc1ccc(OCCN2C(C)(C)CCCC2(C)C)cc1.Cl
InChIKey: PPDDXKHZOQWUDU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 291.44, ALogP 4.12, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): O=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: CBVZXYPCVKQUFI-VKAVYKQESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 598.34, ALogP 6.31, HBA 6, HBD 2, PSA 93.09, QED 0.35
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc(F)cc1
InChIKey: KKKBWVASRHMJPO-HNNXBMFYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 396.47, ALogP 2.92, HBA 4, HBD 2, PSA 70.13, QED 0.7
Compound (SMILES): CN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)C(CC(F)(F)F)CC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: SNCGXAOBCQGOIF-MUUNZHRXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 615.62, ALogP 5.26, HBA 5, HBD 1, PSA 82.85, QED 0.43
Compound (SMILES): N#Cc1cccc(NC(=O)NCc2csc(/C(=N/O)Nc3cccc(Br)c3)c2)c1
InChIKey: OAPKWNDIGIKBJH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 173.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 470.35, ALogP 4.95, HBA 5, HBD 4, PSA 109.54, QED 0.18
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NCc3cncnc3)nc2)c1
InChIKey: CRPAGROPHFVERB-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 1: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 316.32, ALogP 1.98, HBA 7, HBD 1, PSA 104.45, QED 0.72
Compound (SMILES): O=C1c2nc3cccc(C(F)(F)F)c3n2CCN1CC1CC1
InChIKey: BPZHXRYOOSRHSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 309.29, ALogP 2.92, HBA 3, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): CNc1nc(Nc2ccc(C(N)=O)nc2)ncc1C(F)(F)F
InChIKey: HIPXRWCSYVPASR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 186.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 312.26, ALogP 1.77, HBA 6, HBD 3, PSA 105.82, QED 0.79
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C)cc3)n2)c1
InChIKey: IXNBXNMYYSMTJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 534.67, ALogP 4.62, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): Cc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIKey: UMBMFKNLBDNBNH-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.43, ALogP 3.47, HBA 5, HBD 1, PSA 84.82, QED 0.88
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(N3CCCCC3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: OCJQZITXSHYXKK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 604.04, ALogP 5.73, HBA 9, HBD 4, PSA 144.98, QED 0.22
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: JEFLEWGMWYXSJC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 621.65, ALogP 2.53, HBA 10, HBD 3, PSA 166.83, QED 0.25
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)Nc3cc(F)cc(N4CCC(N(C)C)CC4)c3)[nH]c12
InChIKey: GDTPZVBPPICJQF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as H3K36 trimethyl mark incubated for 3 days by in-cell western assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 412.48, ALogP 4.54, HBA 3, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): FC1(F)CCc2csc(CNCC[C@@]3(c4ccccn4)CCOC4(CCCC4)C3)c2C1
InChIKey: IJFUSVPBQDRZKX-HSZRJFAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as beta arrestin-2 recruitment incubated for 3 days by PathHunter assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.61, ALogP 5.81, HBA 4, HBD 1, PSA 34.15, QED 0.57
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(F)cc3)nc12
InChIKey: TYWDXCUCVJUDLV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 2625 nM (pChEMBL 5.579999923706055)
Descriptors: MW 325.39, ALogP 3.55, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): OCCCCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: IIUAZTOXJULCPI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of IDO2 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 483.3, ALogP 2.24, HBA 10, HBD 4, PSA 146.51, QED 0.11
Compound (SMILES): O=C(O)c1c(O)cccc1CCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: BMTLZVAZBOEBJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 481.04, ALogP 7.17, HBA 4, HBD 3, PSA 82.45, QED 0.25
Compound (SMILES): CCOc1ccc2nc(NC(=O)COc3ccc4cc(/C=C5/SC(=O)NC5=O)ccc4c3)sc2c1
InChIKey: NBSDHIUZKGBOSD-UFFVCSGVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 505.58, ALogP 5.19, HBA 8, HBD 2, PSA 106.62, QED 0.33
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccc(Cl)cc1Cl)CC2=O
InChIKey: CWZJXJCLRSCYGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 393.27, ALogP 5.75, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): Cn1nc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c2ccccc21
InChIKey: ZSPNPLGAFDSMMT-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.56, ALogP 2.71, HBA 6, HBD 1, PSA 87.54, QED 0.59
Compound (SMILES): CCOc1nc(N(C)C)nc(=O)[nH]1
InChIKey: GWBDQYGLNMYNTP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 206000 nM (pChEMBL 3.690000057220459)
Descriptors: MW 184.2, ALogP -0.37, HBA 5, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CCN(CC)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4N(C)C)c3)c2)c1
InChIKey: DRWABAQNYIWVBP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 615.8, ALogP 5.92, HBA 7, HBD 3, PSA 103.01, QED 0.15
Compound (SMILES): Cc1cccc2c1-n1c(nnc1[C@H]1CC[C@H](Oc3ccccn3)CC1)C[C@@H](O)C2
InChIKey: CBGRZEFEOOMVFN-WDSOQIARSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 2645 nM (pChEMBL 5.579999923706055)
Descriptors: MW 390.49, ALogP 3.54, HBA 6, HBD 1, PSA 73.06, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: NQRXRZMRMLGMED-JXMROGBWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (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 assay
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 407.47, ALogP 2.9, HBA 5, HBD 3, PSA 92.59, QED 0.3
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3coc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: FMBMIFDHTVZWEK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 1864 nM (pChEMBL 5.730000019073486)
Descriptors: MW 459.55, ALogP 3.32, HBA 8, HBD 1, PSA 106.31, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: UJVYUVMSJVVZKO-KRCBVYEFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 674.8, ALogP 1.35, HBA 9, HBD 4, PSA 190.64, QED 0.29
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3o2)cc1
InChIKey: JPXOLQFKWRYZSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 351.41, ALogP 3.01, HBA 4, HBD 3, PSA 83.37, QED 0.45
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1cccc(C)c1C
InChIKey: NLWNLXFNAQHOKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.47, ALogP 4.68, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Cc1ccc(/N=N/c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)c(C)c2)cc1
InChIKey: ZYPQJZCZDBGRGN-BYYHNAKLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.52, ALogP 6.58, HBA 5, HBD 1, PSA 80.48, QED 0.39
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: FVROZTZMMUCRRT-RHPLWZOFSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 2100.41
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCCN(CC2CC2)CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: HOAXXKWHNWIOBB-DIPILFDCSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin) assessed as chromogenic substrate hydrolysis using CS-31(02) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 621.1, ALogP 2.48, HBA 9, HBD 3, PSA 162.65, QED 0.27
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
InChIKey: TXIZSRVUVVGWCN-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.47, ALogP 2.98, HBA 5, HBD 1, PSA 78.41, QED 0.56
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: RJHWREIVHOZUEI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 443.43, ALogP 5.54, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: GZPSSGVBAYIIHL-KRCBVYEFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 717.83, ALogP 0.08, HBA 10, HBD 5, PSA 219.74, QED 0.22
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc3c(cn2)CCCC3)c1
InChIKey: SJCDGIQMURLVOC-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.5, ALogP 3.59, HBA 7, HBD 1, PSA 85.59, QED 0.67
Compound (SMILES): Cc1nc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)cs1
InChIKey: LJIKRDSGCGLTMY-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 359.48, ALogP 3.69, HBA 7, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CC(=O)O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12
InChIKey: LHSDRJQBPKZSPG-BEOZCQINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 374.43, ALogP 3.49, HBA 5, HBD 1, PSA 89.9, QED 0.46
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cc(Cl)ccc4OC)cc3)c2cc1F
InChIKey: PBBRUKZHVDWECM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GST-tagged TRKA (G443 to G796 residues) (unknown origin) expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate incubated for 180 mins in presence of ATP by ATP-Kinase-Glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 509.97, ALogP 6.13, HBA 6, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): C[C@@H](C(=O)N(C)c1cc(O)c2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2c1)N1CCOCC1
InChIKey: JQIBOKWDFMIEJM-NYOFJVTHSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 in CD3/CD28 activated human CD4+ve Th cells preincubated for 15 mins followed by addition of immuno-cult and measured after 24 hrs by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 450.54, ALogP 2.47, HBA 6, HBD 3, PSA 110.37, QED 0.56
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1F
InChIKey: JULMJMZTVWFIQX-QAPCUYQASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by Luminex assay
Measurement: IC50 = 2192 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.37, ALogP 2.94, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN4CC5(COC5)C4)cc3)nc12
InChIKey: MJIGXQDERFISLK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.55, ALogP 3.24, HBA 7, HBD 2, PSA 89.19, QED 0.54
Compound (SMILES): O=Cc1ccc2c(n1)N(C(=O)Nc1cc(F)c(C#Cc3cccnc3)cn1)CCC2
InChIKey: XPHSMQRJRPKBMP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.4, ALogP 3.21, HBA 5, HBD 1, PSA 88.08, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)c(F)c2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: FXIGRQYWRMUBFO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 576.61, ALogP 6.04, HBA 8, HBD 4, PSA 135.09, QED 0.23
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC(=O)N2CCC(c3ccccc3)(c3ccccc3)C2)c1O
InChIKey: QUWDNVLTBILVHN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 576.14, ALogP 5.03, HBA 5, HBD 2, PSA 82.11, QED 0.37
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(N3CC[C@H](O)C3)cc(C(F)(F)F)n2)c1
InChIKey: MGIVGXLIVHLOHT-WFASDCNBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 493.52, ALogP 3.3, HBA 9, HBD 2, PSA 109.06, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: IOSMUHDSEBWHLG-IIIOAANCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 3566.18
Compound (SMILES): Nc1nc(NCCc2ccc(OCCCCCC(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: REJIPFWBCXKIMB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.5, ALogP 2.46, HBA 11, HBD 4, PSA 165.72, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc(-n5ccnc5)cc4)n3)cc1)CC2
InChIKey: DSUWWKJTWPTXFS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of wild type human P-gp in human MES-SA/Dx5 cells incubated for 3 days by MTT assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 686.77, ALogP 5.4, HBA 12, HBD 1, PSA 130.68, QED 0.18
Compound (SMILES): CC(C)C[C@H](N)COc1ccc(-c2ccncc2)cc1
InChIKey: FRILLJZXUHFGBE-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formation incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 270.38, ALogP 3.5, HBA 3, HBD 1, PSA 48.14, QED 0.87
Compound (SMILES): CC(C)N(C)CCc1cn(C)c2cccc(O)c12
InChIKey: IUTKIVOWQPDGMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Modulation of human 5HT2B expressed in HEK293T cells co-transfected with Galphaq-RLuc8, Ggamma1-GFP2 and Gbeta1 assessed as dissociation of Galphaq from Ggamma1 preincubated for 1 hr followed by addition of coelenterazine 400a substrate and measured after 15 mins by BRET assay
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 246.35, ALogP 2.77, HBA 3, HBD 1, PSA 28.4, QED 0.9
Compound (SMILES): Cc1cc2c(N)ncnc2n1[C@@H]1C[C@H](CCc2ccc3nc(N)ccc3c2)[C@@H](O)[C@H]1O
InChIKey: VTGTXQLQMLVEFJ-SKRQURTPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.5, ALogP 2.37, HBA 8, HBD 4, PSA 136.1, QED 0.4
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1cccc(O)c1
InChIKey: MFZLBHLPVUJXAP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 364.41, ALogP 5.13, HBA 5, HBD 2, PSA 81.83, QED 0.52
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccc(C)cc1)CC2=O
InChIKey: WFLMIFYGFWTMSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 338.4, ALogP 4.75, HBA 4, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOC)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: IPKSCZZHCDJCLO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 458.53, ALogP 2.66, HBA 6, HBD 0, PSA 58.14, QED 0.6
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CC(N)C6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: NNQKIXZGPPOWLK-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 518.59, ALogP 3.07, HBA 11, HBD 2, PSA 138.82, QED 0.34
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccccn2)c2ccccc2n1
InChIKey: IQBUXPXVLFMNFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.37, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCSCC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: UWGHSKOCOOVNLR-KRNDSPITSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin) assessed as chromogenic substrate hydrolysis using CS-31(02) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 570.03, ALogP 2.12, HBA 9, HBD 3, PSA 159.41, QED 0.33
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OCc3cn(C)cn3)nc3c2CC[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIKey: WRRIEBSQCWUQBF-UNMCSNQZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 538.65, ALogP 4.14, HBA 8, HBD 1, PSA 96.61, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3(O)[C@H]4CC[C@H]3CNC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: LFTANOHZRSNBRQ-UIOOFZCWSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 517.55, ALogP 6.71, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): O=c1[nH]nc2ccc(Sc3cccc(Cl)c3)nn12
InChIKey: ONDJIHGHEXNTAW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of Notum (81 to 451 Cys330Ser) in HEK293T cells expressing TCF-LEF assessed as activation of Wnt signaling using WNT3A as substrate incubated for 16 to 20 mins by Steady-Glo luciferase assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 278.72, ALogP 2.22, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): Cc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1nnc(C(NC(=O)CCc2ccccc2)C(C)C)o1
InChIKey: YZHKJZDQIGUOAK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 493.61, ALogP 6.4, HBA 5, HBD 2, PSA 96.7, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(N2CCOCC2)c(C(F)(F)F)[nH]c1=O
InChIKey: DOUYCLLHYWQMGD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 499.49, ALogP 4.47, HBA 5, HBD 2, PSA 83.66, QED 0.56
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C3CC3)nc(C3CC3)n2)c1
InChIKey: VUUBRUCCOPEOIF-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 402.5, ALogP 3.96, HBA 6, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): CNc1ccc2ccc(CCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: JZRNSSBFLDPZKX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.92, ALogP 4.43, HBA 7, HBD 2, PSA 94.54, QED 0.43
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@H](F)C5)cc4C4CC4)C3=O)c2)COC1
InChIKey: AUJGIAYUIHKLLZ-QFIPXVFZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 501.61, ALogP 3.91, HBA 6, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](CCO)C1
InChIKey: WGWWHLAPJDJCKS-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 327.41, ALogP -0.53, HBA 5, HBD 2, PSA 103.94, QED 0.77
Compound (SMILES): FC(F)(F)c1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1
InChIKey: QJIXKBNNYAEGKH-FPOVZHCZSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 483.94, ALogP 5.49, HBA 6, HBD 0, PSA 49.17, QED 0.4
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(CC(F)(F)F)CC3)c12
InChIKey: BOFYBSUHXWHOAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid-regulated kinase 1 (SGK-1) inhibitory activity in a substrate phosphorylation assay designed to measure the ability of the isolated enzyme to catalyze the transfer of phosphate from ATP to serine/threonine residues in a fluorescein-labeled substrate peptide, using recombinant human SGK-1 enzyme produced in a baculovirus system (Biomol, Hamburg, Germany, Cat. No. 4-331). The synthesized fluorescent labeled peptide substrate contained (5(6)-Carboxyfluorescein)-RPRAATF-NH2. The phosphorylated substrate peptide and non-phosphorylated substrate peptide were separated with caliper life science's lab-chip technology based on a micro fluidics method. All fluid flow was established on the chip by applying a vacuum of a few psi to the waste well transporting fluid from various sources through interconnecting channels. Because the phosphoryl group is doubly negatively charged, under the pressure-driven hydrodynamic flow and the voltage-driven flow within the electric field, the fluorescent labeled peptide substrate and its phosphorylation product appear at different times in the detection window to the detection point. Substrate turnover can thus be determined as the ratio of the product peak area and the sum of substrate peak area and product peak area.The enzyme reaction was carried out in a buffer containing 25 mM Tris-HCl (pH 7.4), 5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, and 0.03% bovine serum albumine. The enzyme was pre-incubated with the test compound for 30 min at 24° C. The kinase reaction was initiated by addition of the substrate mixture containing the peptide substrate (final concentration 1 μM) and ATP (final concentration 10 μM). After 60 min incubation at 37° C., the enzyme reaction was terminated by adding a buffer containing 100 mM Hepes (pH 7.4) and 35 mM EDTA.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 599.01, ALogP 5.33, HBA 7, HBD 2, PSA 113.1, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCNC(=O)Oc3ccc4c(c3)CN3CCc5ccccc5C3N4C)c2c1
InChIKey: HBQSDFMWPWOTOM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 553.66, ALogP 4.52, HBA 6, HBD 3, PSA 98.93, QED 0.3
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc[nH]1
InChIKey: BQAGVEDGNRGWJO-FYPRDNINSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 435.52, ALogP 2.08, HBA 5, HBD 4, PSA 97.82, QED 0.59
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CCC4CO5)cc32)OC1
InChIKey: UFGROHQRASPGIZ-BBLPBDBVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.59, ALogP 4.01, HBA 7, HBD 1, PSA 76.16, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(NC(=O)N4CCCC4)c3)ncc2Br)cc1
InChIKey: OEZHSZIDGUKBRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Inhibition of human STK16 in presence of [gamma-33P-ATP] by radiometric scintillation assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 546.45, ALogP 3.87, HBA 7, HBD 4, PSA 142.34, QED 0.35
Compound (SMILES): CSc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: VBOYBOOTEIVALK-MRXNPFEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 467.6, ALogP 2.7, HBA 9, HBD 3, PSA 95.82, QED 0.48
Compound (SMILES): COc1ccc2c(c1)[nH]c1ncnc(N(C)C3CCCN(CCC#N)C3)c12
InChIKey: FDDLKYYYUMIHSP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.45, ALogP 2.93, HBA 6, HBD 1, PSA 81.07, QED 0.75
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(NC(C)=O)cc3)c3c(N)ncnc32)CC1
InChIKey: WADZNTABOSPWAL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 2511 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.59, ALogP 2.53, HBA 8, HBD 2, PSA 122.27, QED 0.36
Compound (SMILES): Cc1ccccc1C(=O)O[C@@H]1C=C[C@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1
InChIKey: PHPJLCDHKVALLN-UWSIMGETSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.45, ALogP 3.73, HBA 5, HBD 0, PSA 48, QED 0.58
Compound (SMILES): CC(C)CN(c1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: HTTARCKLNXSKHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 479.55, ALogP 4.58, HBA 5, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): C[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIKey: SXOAHIZWCZOILH-OAHLLOKOSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in presence of veratridine by sodium influx assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 543.49, ALogP 5.55, HBA 5, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): O=C(NCc1ncc[nH]1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: TZYFOVJKKQKBEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 542.41, ALogP 4.39, HBA 6, HBD 4, PSA 145.52, QED 0.24
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3ccco3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: LSRPEGLUEZMVTK-HSZRJFAPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.61, ALogP 5.32, HBA 5, HBD 1, PSA 75.68, QED 0.38