lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(NS(=O)(=O)CC)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: ZNGXUZDXVRDOBZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 540.62, ALogP 4.59, HBA 6, HBD 3, PSA 122.29, QED 0.3
Compound (SMILES): COc1ccc2cc(C(=O)CCN(C)C)c(=O)oc2c1.Cl
InChIKey: SIGCFWRFZVRIMS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by horse-radish peroxidase-coupled amplex red reagent-based fluorescence spectrophotometric method
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 275.3, ALogP 1.94, HBA 5, HBD 0, PSA 59.75, QED 0.62
Compound (SMILES): COc1cc(NCc2ccc(Oc3c(N)cccc3Cl)cc2)cc(OC)c1
InChIKey: RHGMPEQTBDUBAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.86, ALogP 5.34, HBA 5, HBD 2, PSA 65.74, QED 0.54
Compound (SMILES): Cn1c(Nc2ccc(-c3ccccc3)cc2)cc(=O)n(O)c1=O
InChIKey: BBQDDHCOVJFTRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.33, ALogP 2.19, HBA 6, HBD 2, PSA 76.26, QED 0.73
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cc(OC)ccc3OC)cc2)nc2ccccc21
InChIKey: XIIZBFHETJMVPU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 658.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 444.54, ALogP 5.5, HBA 5, HBD 2, PSA 77.41, QED 0.38
Compound (SMILES): C#CCN1CCC(/C=C/c2ccccc2)CC1
InChIKey: WTYNLFJZCFEFLO-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 3540.2 nM (pChEMBL 5.449999809265137)
Descriptors: MW 225.34, ALogP 3.05, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc(C)c1O
InChIKey: DUUZJWCRKGWBIB-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltrophin-2 from human recombinant DOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 5257 nM (pChEMBL 5.28000020980835)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): ON=Cc1ccc(-c2cccnc2)o1
InChIKey: NJFOVAJRFITZIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-mediated testosterone 6-hydroxylation in presence of NADPH-generating system, G6P and G6P dehydrogenase
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 188.19, ALogP 2.15, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): N#Cc1ccc(N2CCC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: PVXVJMFKKBQPAS-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 468.69, ALogP 5.33, HBA 4, HBD 1, PSA 42.3, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)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: YORNTKLXJZPFLE-XKGNXMRFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1608.8
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: HATUBKRADTVKHX-FZERXGNXSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of GST-tagged human ROS cytoplasmic domain (1883 to 2347 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 550.75, ALogP 3.12, HBA 9, HBD 4, PSA 122.88, QED 0.39
Compound (SMILES): COC(C)(C)CCN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
InChIKey: LAYAHYXTBAXWST-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-6 production preincubated for 90 mins followed by R848 stimulation and measured after 3.5 hrs by MSD assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 478.55, ALogP 2.59, HBA 8, HBD 1, PSA 101.3, QED 0.56
Compound (SMILES): Cc1c(COc2cc(N)nc3[nH]nnc23)cccc1-c1ccn(C)n1
InChIKey: YNJUQNHJWIEDMF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 335.37, ALogP 2.22, HBA 7, HBD 2, PSA 107.53, QED 0.59
Compound (SMILES): O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3F)cc2)c1
InChIKey: WDVVAJREPJAMEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.37, ALogP 4.85, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JZSPRWJFSXIQSH-VLPMEAMDSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 3197.61
Compound (SMILES): N#CN1CC[C@H](N2CCN(c3cccc(-c4ccno4)c3)S2(=O)=O)C1
InChIKey: DERJOOGHPIUGHI-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical 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 to 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 359.41, ALogP 1.26, HBA 6, HBD 0, PSA 93.68, QED 0.77
Compound (SMILES): c1ccc(OCCN2CCOc3c2cnn2c(-c4ccc5cccc(NCC6CCNCC6)c5n4)nnc32)cc1
InChIKey: VCOMCNXJZDHONQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 536.64, ALogP 4.03, HBA 10, HBD 2, PSA 101.73, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[SeH])C(C)C)cc1
InChIKey: DYVODVZRBRCHCA-GFCCVEGCSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.32
Compound (SMILES): CC1CCc2ccccc2N1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: SHGIIJCPUKVOTQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.42, ALogP 2.55, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: IULRMJLCJRXDNT-NBUQDPKPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 730.95, ALogP 4.37, HBA 7, HBD 4, PSA 152.94, QED 0.2
Compound (SMILES): Cc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N
InChIKey: DXHZNUXMBDALDX-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 339.79, ALogP 3.32, HBA 5, HBD 2, PSA 94.46, QED 0.76
Compound (SMILES): COc1ccc(-c2c3n(c(=O)n(CCCCN4CCCC(c5c[nH]c6ccccc56)C4)c2=O)CCCC3)cc1
InChIKey: PYXQAYUGNWYCBN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 526.68, ALogP 5.16, HBA 6, HBD 1, PSA 72.26, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(Cl)cc3c2C)cc1
InChIKey: ACXLCIADWYPDHD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 460.88, ALogP 4.19, HBA 7, HBD 3, PSA 131.83, QED 0.34
Compound (SMILES): O=C(CCc1csc(CCc2ccco2)n1)NO
InChIKey: CAMAIUZVASUVHN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 266.32, ALogP 1.96, HBA 5, HBD 2, PSA 75.36, QED 0.62
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)C1=C2C(=O)C(=O)C(C(C)C)=C1
InChIKey: YGRYDOLATFIREM-YCRPNKLZSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.43, ALogP 2.98, HBA 5, HBD 0, PSA 77.51, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OC
InChIKey: NYSAXBWLXKKMCP-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.87, ALogP 5.76, HBA 6, HBD 1, PSA 65.5, QED 0.39
Compound (SMILES): O=C(c1c(F)ccc(F)c1F)n1nc(OCCN2CCCCC2)c2ccccc21
InChIKey: DFRKMFTYHPJZPY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 403.4, ALogP 4.01, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: BRNKGSOZDWZJCS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution. Compound dilutions were added directly into white, low-volume assay plates (Perkin Elmer Proxiplate 384 Plus#6008280) using a Labcyte Echo in conjunction with Labcyte Access and Thermo Multidrop CombinL robotics. Compounds were then suspended in eight microliters (μL) of assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and Alexa-647-conjugated probe.The final concentration of 1× assay mixture contained 2% DMSO, 12 nM His tagged BRD4 (BDI_K57-E168) and 100 nM probe or 4 nM His tagged BRD4 (BDII_E352-M457) and 30 nM probe, and 1 nM Europium-conjugated anti-His-tag antibody, and compound concentrations in the range of: 49.02 μM-0.61 nM or 0.98 μM-0.15 nM.After a one-hour equilibration at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 473.57, ALogP 4.92, HBA 5, HBD 3, PSA 96.35, QED 0.37
Compound (SMILES): C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(Cl)ccc4[nH]ncc24)C3)CC1
InChIKey: RMBLQIHNCWWEMI-IEBWSBKVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as increase in accumulation of GDP bound KRAS G12C mutant protein incubated for 6 hrs
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 535.1, ALogP 3.11, HBA 7, HBD 1, PSA 84.49, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QJIXYNMOHDVAEO-VNHOCEMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1007.18
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(N(C)C)cc2)c1
InChIKey: KWSYJRGLWRXWDC-FMIVXFBMSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.5, ALogP 4.29, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): CCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: QKPIJRIFEBBRFI-CYBMUJFWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-terminal thrombin cleavage site-fused/His6-tagged Bcl-2 expressed in Escherichia coliBL21(DE3) pLysS cells by fluorescence polarization assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.5, ALogP 5.74, HBA 6, HBD 2, PSA 84.34, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3ccc(CN4CCN(C)CC4)cc3)n[nH]c2c1
InChIKey: MKXRCUBYHISAAL-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 583.66, ALogP 7.22, HBA 4, HBD 2, PSA 64.26, QED 0.22
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)cc1
InChIKey: AVLOXJCCPGBYDS-MUUNZHRXSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 606.73, ALogP 5.59, HBA 6, HBD 5, PSA 134.49, QED 0.15
Compound (SMILES): Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: DGNJFKKZVYPDMV-IZKXYQSCSA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: P95689
Assay: Inhibition of C-terminal His10-tagged Staphylococcus aureus seg50 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuconostoc mesenteroides hexokinase/glucose 6-Phosphate dehydrogenase coupled UV-visible spectrophotometry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 559.3, ALogP -3.67, HBA 14, HBD 6, PSA 238.03, QED 0.14
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4C5CC6CC4C(C2)C(C6)C5C3)CC1
InChIKey: IRFTZECKQTUTIQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of murine soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 371.53, ALogP 2.76, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3[N+](=O)[O-])nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: KMQVNBWGRZRMBY-MDNUFGMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 499.57, ALogP 1.59, HBA 9, HBD 3, PSA 167.3, QED 0.31
Compound (SMILES): COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1
InChIKey: CARXYLQDRCNFAO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.54, ALogP 3.8, HBA 9, HBD 2, PSA 110.51, QED 0.34
Compound (SMILES): Cc1cnn(C(=O)NCc2ccc(OC(c3ccccc3)c3ccccc3)cc2)c1
InChIKey: QXJQWHGSLPGQSL-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.48, ALogP 5.12, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCCN1CCN(C)CC1)C(=O)O
InChIKey: LDPMEAUNDPPERB-OQKWZONESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in sGFP-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced PPARgamma activation incubated for 1 hr in presence of CBP-1 cofactor peptide by HTRF based cofactor recruitment assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 587.64, ALogP 5.74, HBA 7, HBD 1, PSA 84.36, QED 0.27
Compound (SMILES): Cc1cc(Oc2nccn3cccc23)ccc1-c1c(C)ncc2nccn12
InChIKey: PKHJCJGDHMFRAL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 355.4, ALogP 4.45, HBA 6, HBD 0, PSA 56.72, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)N[C@@H](CCC(=O)N1CCOCC1)C(=O)O
InChIKey: YPETVRDSRIAFAE-AIADIJKESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by proteinase-coupled based spectrophotometric method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 396.44, ALogP 2.06, HBA 4, HBD 2, PSA 95.94, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: PPINXIAMCRBGKP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 506.58, ALogP 4.91, HBA 6, HBD 2, PSA 114.71, QED 0.37
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: XBSWKXPWDFPGBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 76930 nM (pChEMBL 4.110000133514404)
Descriptors: MW 482.97, ALogP 4.62, HBA 6, HBD 2, PSA 96.85, QED 0.39
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(=N)N)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: XBTIXFLPHBTZBE-RNJUZYRNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1675.94
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1cccc(Br)c1
InChIKey: BGBRHBARMKGFLG-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 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 386.25, ALogP 4.25, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: WQJJCYKNSAPEIG-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.8, ALogP 5.25, HBA 5, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): CC[C@H](COC(C)=O)C[C@H](C)C[C@H](C)C[C@@H](C)/C=C(C)/C=C(/C=C/C=C/C(=O)O)C(=O)O
InChIKey: ZYGNASYDERYKGT-RQUKOVBASA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Non-competitive inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21 (DH3) cells using p-nitrophenyl phosphate as substrate incubated for 30 mins by Lineweaver-Burk blot analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.6, ALogP 5.81, HBA 4, HBD 2, PSA 100.9, QED 0.19
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCCN3C)c2)c1
InChIKey: LLEZATCTDGWSJC-FQEVSTJZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.47, ALogP 3.92, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2cc(F)ccc2c1=O
InChIKey: JEYZUBHIKQFHMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human RamosB cells assessed as suppression of BCR/anti-IgM stimulated calcium flux pre-incubated for 1 hr followed by BCR/anti-IgM stimulation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 520.56, ALogP 5.46, HBA 5, HBD 3, PSA 114, QED 0.29
Compound (SMILES): c1cncc(-c2nc(N3CCc4c([nH]c5ccccc45)C3)c3ccccc3n2)c1
InChIKey: NFXDNLZXRXQIFM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.45, ALogP 4.74, HBA 4, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CCNC(N)=S)c4ccccc43)CC2)CC1
InChIKey: SDNMVMVANFPUFO-TYKWCNGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 426.67, ALogP 4.87, HBA 3, HBD 2, PSA 46.22, QED 0.65
Compound (SMILES): CC1CCCCC12NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: SZZPNZMUSIGRPA-XQMXURKASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 569.7, ALogP 1.72, HBA 6, HBD 5, PSA 156.94, QED 0.18
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: PGKYEQZIXWHHOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 577.6, ALogP 10.3, HBA 4, HBD 0, PSA 36.28, QED 0.18
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)cc1
InChIKey: XHUIRRVBOMQPMG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 442.86, ALogP 5.83, HBA 5, HBD 2, PSA 100.99, QED 0.35
Compound (SMILES): CC(C)n1c(C2CCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIKey: UOUBCIJIWDLRGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.14, ALogP 4.52, HBA 5, HBD 1, PSA 72.99, QED 0.56
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(CO)CC3)cc2O1
InChIKey: CCSLRBFZPUXZPP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 421.5, ALogP 2.9, HBA 7, HBD 2, PSA 91.99, QED 0.67
Compound (SMILES): Cc1cc(N)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: PDSLZUCMHWHNQH-ZCFIWIBFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 207.23, ALogP 1.38, HBA 4, HBD 2, PSA 72.55, QED 0.38
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3c(ccc(Cl)c3Cl)C2)CC1
InChIKey: UADTYZMGZVMEQD-KOMQPUFPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.38, ALogP 4.57, HBA 2, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2.Cl
InChIKey: USUHXXKCHSBMOS-XPSHAMGMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins under dark condition by Ellman's method
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): N#Cc1ccc2nc(-c3cncnc3C(F)F)n(C3CC3)c2n1
InChIKey: IZOMUMAVDOIBAY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 = 3926 nM (pChEMBL 5.409999847412109)
Descriptors: MW 312.28, ALogP 3.03, HBA 6, HBD 0, PSA 80.28, QED 0.74
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(OC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: GOPOFEXWEGATBC-DEOSSOPVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 504.58, ALogP 3.52, HBA 7, HBD 2, PSA 101.35, QED 0.41
Compound (SMILES): O=c1[nH]c2cnc(-c3cnc4ccc(F)cn34)nc2n1[C@H]1CC[C@H](O)CC1
InChIKey: GLRJBPGOOHUNQE-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 368.37, ALogP 2.05, HBA 7, HBD 2, PSA 101.1, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)cc1Cl
InChIKey: BVXHNZUSUMCBRD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1820.8 nM (pChEMBL 5.739999771118164)
Descriptors: MW 418.93, ALogP 5.96, HBA 3, HBD 2, PSA 58.95, QED 0.42
Compound (SMILES): O[C@@H](C[C@@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@@H](O)CC1
InChIKey: YGACXVRLDHEXKY-LRHZJYQRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): COc1cc(/C=C/C(=O)NO)ccc1OCCCN(C)C(=O)c1ccccc1O
InChIKey: VGWBHKMGVLPTSK-PKNBQFBNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.43, ALogP 2.46, HBA 6, HBD 3, PSA 108.33, QED 0.26
Compound (SMILES): O=C([S-])N1CCNCC1.[Na+]
InChIKey: CGZGNCHHCYLJOH-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 146.21, ALogP -0.06, HBA 2, HBD 2, PSA 32.34, QED 0.47
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCN1CCCC1
InChIKey: YNISGSVZVOGISR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 495.72, ALogP 3.31, HBA 8, HBD 1, PSA 60, QED 0.6
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3cn[nH]c3)o2)cc1OC
InChIKey: DVGWGWHJPJFWAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.36, ALogP 4.71, HBA 7, HBD 1, PSA 95.29, QED 0.47
Compound (SMILES): Cc1noc2c(F)cc(Nc3n[nH]c4nccnc34)cc12
InChIKey: UOQBGCYXMDQRRV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 284.25, ALogP 2.69, HBA 6, HBD 2, PSA 92.52, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIKey: DHTOGTRSFXLNAY-OZLKFZLXSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.44, ALogP 0.95, HBA 7, HBD 2, PSA 106.14, QED 0.72
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(Br)c1
InChIKey: ROMNJRYAANGKDE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 373.2, ALogP 2.21, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LIZFYTHENOGLCA-JWNUYQQJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1402.62
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1
InChIKey: MXRWTVZOWMKPDE-CYBMUJFWSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.93, ALogP 3.49, HBA 5, HBD 2, PSA 105.47, QED 0.6
Compound (SMILES): Fc1cccc2c1SC(=S)N1CCN=C21
InChIKey: VKRUXLIIQYTIAA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.31, ALogP 2.28, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): NCCS(=O)(=O)N1CCC(NC(=O)c2cc(C3CC3)on2)CC1
InChIKey: AMCHZZBLDUVCGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: SMYD3 Biochemical Assay: The assays were all performed in a buffer consisting of 25 mM Tris-Cl pH 8.0, 1 mM TCEP, 0.005% BSG, and 0.005% Tween 20, prepared on the day of use. Compounds in 100% DMSO (1 ul) were spotted into a 384-well white opaque OptiPlate using a Bravo automated liquid handling platform outfitted with a 384-channel head (Agilent Technologies). DMSO (1 ul) was added to Columns 11, 12, 23, 24, rows A-H for the maximum signal control and 1 ul of SAH, a known product and inhibitor of SMYD3, was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control. A cocktail (40 ul) containing the SMYD3 enzyme was added by Multidrop Combi (Thermo-Fisher). The compounds were allowed to incubate with SMYD3 for 30 min at room temperature, then a cocktail (10 ul) containing SAM and MEKK2 was added to initiate the reaction (final volume=51 ul). The final concentrations of the components were as follows: SMYD3 was 0.4 nM, 3H-SAM was 8 nM, MEKK2 was 12 nM, SAH in the minimum signal control wells was 1 mM, and the DMSO concentration was 2%. The assays were stopped by the addition of non-radiolabeled SAM (10 ul) to a final concentration of 100 uM, which dilutes the 3H-SAM to a level where its incorporation into MEKK2 is no longer detectable. Radiolabeled MEKK2 was detected using a scintillation proximity assay (SPA). 10 uL of a 10 mg/mL solution of SPA beads in 0.5 M citric acid was added and the plates centrifuged at 600 rpm for 1 min to precipitate the radiolabeled MEKK2 onto the SPA beads. The plates were then read in a PerkinElmer TopCount plate reader to measure the quantity of 3H-labeled MEKK2 as disintegrations per minute (dpm) or alternatively, referred to as counts per minute (cpm).% Inhibition Calculation% ⁢ ⁢ inh = 100 - ( dpm cmpd - dpm min dpm max - dpm min ) × 100Where dpm=disintegrations per minute, cmpd=signal in assay well, and min and max are the respective minimum and maximum signal controls.Four-Parameter IC50 FitY = Bottom + ( Top - Bottom ) ( 1 + ( X IC 50 ) Hill ⁢ ⁢ CoefficientWhere top and bottom are the normally allowed to float, but may be fixed at 100 or 0 respectively in a 3-parameter fit. The Hill Coefficient normally allowed to float but may also be fixed at 1 in a 3-parameter fit. Y is the % inhibition and X is the compound concentration.
Measurement: IC50 = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.42, ALogP 0.03, HBA 6, HBD 2, PSA 118.53, QED 0.75
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3cc(Cl)c4c(c3)COB4O)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: ATSKNKMCQXHIRK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 568.82
Compound (SMILES): Cc1c(N2CCN(Cc3cncc(F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: LTPMOSRVQHRWJR-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.62, ALogP 4.08, HBA 8, HBD 1, PSA 89.39, QED 0.3
Compound (SMILES): COc1ccc(CNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: IMBMYMGPIPOBBY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 394.35, ALogP 3.8, HBA 7, HBD 1, PSA 70.43, QED 0.66
Compound (SMILES): CCCS(=O)(=O)CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: NSUQCTXUTVGIQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in LPS-induced mouse J774 cells assessed as inhibition of PEG2 production after 24 hrs by radioimmuno assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 463.6, ALogP 4.36, HBA 5, HBD 0, PSA 73.21, QED 0.5
Compound (SMILES): C[C@H](O)CNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2[nH]ccc12
InChIKey: VLGLBSKIKUXFJN-LBPRGKRZSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element-driven beta lactamase reporter gene assay
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 439.88, ALogP 4.27, HBA 5, HBD 4, PSA 102.93, QED 0.36
Compound (SMILES): CC1CN(c2cnc3c(C(F)(F)F)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIKey: QYVQNJGJVOKIOW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 541.45, ALogP 6.46, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O[C@@]1(c2ccccc2)CCCCC[C@@]12C=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIKey: PUAWDVKKRWMNOX-LOSJGSFVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in human T47D cells after 20 hrs by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.49, ALogP 5.42, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: BNOZHPAEIWKSLL-WHYQKWHESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 645.89, ALogP 3.8, HBA 8, HBD 4, PSA 160.35, QED 0.23