lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(C(F)F)nccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: JEZBXEYTBJAMHK-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 431.32, ALogP 2.6, HBA 7, HBD 1, PSA 90.52, QED 0.61
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cncc5[nH]4)c3c2)c1
InChIKey: PRUHFTXFFVARDU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.54, ALogP 5.64, HBA 6, HBD 3, PSA 112.24, QED 0.3
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1cncc(-c2cccc(F)c2)c1)c1cncc(OC2CCNCC2)c1
InChIKey: GZVNTYHVMHCXBO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.52, ALogP 3.64, HBA 7, HBD 4, PSA 133.92, QED 0.3
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CC(C)(C)CC3)COc2ccccc21
InChIKey: AKWXXVWHCCWABF-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Biochemical Assay: The ability of the receptor interacting protein kinase (RIPK1) to catalyze the hydrolysis of adenosine-5′-triphosphate (ATP) is monitored using the Transcreener ADP (adenosine-5′-diphosphate) assay (BellBrook Labs). Purified human RIP1 kinase domain (2-375) (50 nM) derived from a baculovirus-infected insect cell expression system is incubated with test compounds for 2 hours in 50 mM Hepes buffer (pH 7.5) containing 30 mM MgCl2, 1 mM dithiothreitol, 50 uM ATP, 0.002% Brij-35, and 0.5% dimethyl sulfoxide (DMSO). Reactions are quenched by the addition of 1× Bell Brooks Stop buffer B (20 mM Hepes (ph7.5), 40 mM ethylenediaminetetraacetic acid and 0.02% Brij-35) containing an additional 12 mM EDTA and 55 ug/mL ADP2 antibody and 4 nM ADP-AlexaFluor® 633 tracer. The tracer bound to the antibody is displaced by the ADP generated during the RIP1K reaction, which causes a decrease in fluorescence polarization that is measured by laser excitation at 633 nm with a FP microplate reader M1000.
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.44, ALogP 2.08, HBA 4, HBD 2, PSA 87.32, QED 0.85
Compound (SMILES): CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(N)=O
InChIKey: BBWQAECBEWIJLD-FRKUIUOFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I-Tyr9]-U-II from human U-IIR expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 880.02, ALogP 0.03, HBA 10, HBD 12, PSA 335.53, QED 0.04
Compound (SMILES): Cc1nc(CN2CCC[C@H]2c2ccccn2)cc(N2CCN(C)CC2)n1
InChIKey: WMAIZIZUSVPLPP-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 352.49, ALogP 2.27, HBA 6, HBD 0, PSA 48.39, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: ABZBORHAEWIHGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.63, ALogP 2.25, HBA 6, HBD 2, PSA 95.74, QED 0.61
Compound (SMILES): CC(C)c1ccc(NC(=O)OC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: RUFCJFOENLCATM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.48, ALogP 5.02, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CNC3)cc2)cc1.Cl
InChIKey: NSKPLCNOGVCTPE-JTHROIFXSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.54, ALogP 5.41, HBA 2, HBD 2, PSA 32.26, QED 0.53
Compound (SMILES): N#CSCCNC(=O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: FKIPEBVDUWFIIM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 590.43, ALogP 6.55, HBA 6, HBD 2, PSA 108.29, QED 0.22
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccccc1
InChIKey: VIMYRMWXQWTCCQ-JLNKQSITSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 391.6, ALogP 7.22, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): Nc1ccccc1NC(=O)CNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: SSOFSCHSYLOVMU-HYARGMPZSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.25, ALogP 1.86, HBA 6, HBD 5, PSA 137.04, QED 0.21
Compound (SMILES): Cn1nc(OCc2ccc3ccccc3c2)c2ccccc21
InChIKey: KRFDPHJBGPEELW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2R transfected in HEK293EBNA cell membrane incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 4.31, HBA 3, HBD 0, PSA 27.05, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(N(C(C)=O)C(C)=O)oc3c2)cc1
InChIKey: BQDSZKNDEHZKOL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 6 +/- 0.2 nM)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.51, ALogP 5.66, HBA 7, HBD 0, PSA 86.05, QED 0.28
Compound (SMILES): CCC[C@H](C)COc1ccc([C@H](Cc2nnc(N)o2)NC(=O)[C@@H](C)c2ccccc2)cc1.Cl
InChIKey: RATKNEAWOCXBQD-JIXBSQRZSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 436.56, ALogP 4.67, HBA 6, HBD 2, PSA 103.27, QED 0.45
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(F)cc2)c1C
InChIKey: GHMRGHODFGLMLG-WYMPLXKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.91, ALogP 5.33, HBA 7, HBD 1, PSA 67.99, QED 0.35
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)c(=O)[nH]c2cnccc23)c1
InChIKey: LKMNKIPZENZTEM-CYBMUJFWSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 373.41, ALogP 3.58, HBA 4, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): COc1ccc2c(c1)C(=O)C(O)(O)C2=O
InChIKey: CHRLGTHYCGMMQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 208.17, ALogP -0.24, HBA 5, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3c2)c1
InChIKey: OMFAOXVKNQPFOR-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/mL of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 10-point dose-response curves starting from 10 μM) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 384-well white solid bottom assay plates (Greiner Bio-One) with appropriate DMSO backfill for a final DMSO concentration of 0.1%. For Sp5-Luc reporter gene assays, the cells were plated at 4,000 cells/well in 384-well plates with medium containing 1% fetal bovine serum and incubated overnight at 37° C. and 5% CO2. Following incubation, 20 μl of BrightGlo luminescence reagent (Promega) was added to each well of the 384-well assay plates. The plates were placed on an orbital shaker for 2 min and then luminescence was quantified using the Envision (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for EC50 calculations using the dose-response log (inhibitor) vs. responsevariable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 (or Dotmatics).
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.53, ALogP 5.36, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): O=C(NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)c1cc(C(=O)NC(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)COCc2cn(CCOCCOc3ccc(-c4cn(C[C@@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)cc(C(=O)NC(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)COCc2cn(CCOCCOc3ccc(-c4cn(C[C@@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)c1
InChIKey: NCWNCLLUJRRPFV-RHGLHORDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 4366.69
Compound (SMILES): CCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)c3c2)c1
InChIKey: GKSHRCNLHWKGMH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.49, ALogP 5.11, HBA 6, HBD 3, PSA 125.13, QED 0.32
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccccc4F)cc23)c1F
InChIKey: PYPLZNBMAJVTNZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 474.46, ALogP 4.42, HBA 5, HBD 2, PSA 104.81, QED 0.39
Compound (SMILES): CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccc(Cl)cc1
InChIKey: QLWZFWPTQXIORK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 435.93, ALogP 4.27, HBA 5, HBD 0, PSA 80.75, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(-c3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)CC1
InChIKey: GPGFFJPUFNKAFY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged FGFR2 V564F mutant (unknown origin) expressed in insect cells using poly Glu-Tyr preincubated for 1 hr followed by substrate addition and measured after 1 hr by Lance Eu-W1024-antiphosphoTyrosine based TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 486.62, ALogP 3.56, HBA 7, HBD 2, PSA 93.28, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4C)oc3c2)cc1
InChIKey: KFIFBXUHWWIHKN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 6 +/- 0.2 nM)
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 497.57, ALogP 7.32, HBA 6, HBD 1, PSA 77.77, QED 0.2
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](O)[C@]1(C)O
InChIKey: AKCBESCJVOEVGC-APWSAUDXSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.52, ALogP 4.36, HBA 6, HBD 3, PSA 95.34, QED 0.54
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCN(Cc2ccc(Cl)cc2)[C@@H](C)C1
InChIKey: ZAVSMABHFLBCSH-YOEHRIQHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): COCC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: BILQDTWZUULZFS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 598.65, ALogP 4.16, HBA 8, HBD 2, PSA 137.4, QED 0.28
Compound (SMILES): CCc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIKey: GHWMVXHLEAWLMB-GUYCJALGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 377.37, ALogP 3.07, HBA 2, HBD 3, PSA 70.23, QED 0.77
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3ccccc3[N+](=O)[O-])cc2o1
InChIKey: HIGSDGAFMUAOTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 485.54, ALogP 4.6, HBA 7, HBD 0, PSA 89.06, QED 0.2
Compound (SMILES): CC[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C1C=NC2=CN=C3NC=CC3N21
InChIKey: DJNQPYNEIBMPBA-ZFDZMSFRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human C-terminal His6-tagged JAK2 (808 to end residues) expressed in baculovirus infected Sf21 insect cells using Biotin-TYR1 (Biotin-(Ahx)-GAEEEIYAAFFA-COOH as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.39, ALogP 1.67, HBA 5, HBD 2, PSA 72.33, QED 0.78
Compound (SMILES): Cc1ccc(-n2nc(C(=O)NC(C)(C)CO)cc2C(C)(C)C)cc1
InChIKey: BOQVWLFOQYIKOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 197.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 329.44, ALogP 2.98, HBA 4, HBD 2, PSA 67.15, QED 0.91
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: PEJXOHQFNIPDNI-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 467.29, ALogP 4.92, HBA 6, HBD 1, PSA 115.61, QED 0.31
Compound (SMILES): Cc1c(CNc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: VDWJLGFOIWCFQU-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 522.61, ALogP 4.65, HBA 7, HBD 4, PSA 127.5, QED 0.21
Compound (SMILES): COC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5ccccc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: KFFZECZGHUCQAD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-V1 cells using calcein-AM as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 >= 38270 nM (pChEMBL 4.416999816894531)
Descriptors: MW 608.7, ALogP 6.12, HBA 8, HBD 1, PSA 102.24, QED 0.21
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccccc2Cl)CC1
InChIKey: MWDSNXZLRJIKKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at europium-labeled human RORgammat LBD assessed as inhibition of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.03, ALogP 3.14, HBA 4, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): FCCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: JFCFXMMAWHGRMB-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.42, ALogP 3.3, HBA 4, HBD 3, PSA 65.63, QED 0.67
Compound (SMILES): C[C@](O)(CS(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12
InChIKey: ABWRUZQNZVGUGR-IHJXWSBQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured by ELISA
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 678.62, ALogP 3.82, HBA 7, HBD 2, PSA 130.5, QED 0.34
Compound (SMILES): COc1cc(NC(=O)Nc2cc(C(C)(C)C)on2)ccc1Nc1ncnc2c1OCCN2
InChIKey: XWKBEUKRCQPJPK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 439.48, ALogP 3.96, HBA 9, HBD 4, PSA 135.46, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)cn1
InChIKey: UXYIPHKBTFKDMP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 8.237 nM (pChEMBL 8.079999923706055)
Descriptors: MW 453.48, ALogP 5.56, HBA 6, HBD 3, PSA 96.76, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: KMHKOOKREYIIBC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 360.24, ALogP 2.43, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(cccc2-c2ccccc2)O1
InChIKey: BDLDCLXBYPQVTB-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: JGBHPVNERAEAAG-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 574.72, ALogP 3.4, HBA 5, HBD 4, PSA 125.63, QED 0.23
Compound (SMILES): CC(=O)N1CCC2(CCCN2C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: KZWWNCAMMMRVKV-NVQRDWNXSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human A549 cells assessed as reduction in arginine dimethylation of SmD1/3 after 48 hrs by Hoechst Stain/ CellMask Deep Red Stain based immunohistochemistry method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP -0.5, HBA 10, HBD 3, PSA 142.86, QED 0.59
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3cc4c(-c5cc6cccnc6[nH]5)n[nH]c4cn3)c2)C1
InChIKey: UZTQLBFRFIMMPV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.45, ALogP 4.4, HBA 5, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): CC1CCN(CCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)CC1
InChIKey: KIAUCSPOPNRBJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 413.95, ALogP 5.88, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: JJOLJDYGHGSUMI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 205.22, ALogP 1.1, HBA 4, HBD 1, PSA 62.13, QED 0.8
Compound (SMILES): CS(=O)(=O)Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: FPUINILIGYYXCJ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.49, ALogP 3.35, HBA 6, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCC(=O)O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: WBXYUQQMXZEFHT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 418.41, ALogP 1.93, HBA 8, HBD 3, PSA 144.61, QED 0.43
Compound (SMILES): Cn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2cccc(C#N)c21
InChIKey: PDGXKNHBQVYZDZ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.41, ALogP 3.69, HBA 6, HBD 2, PSA 78.56, QED 0.7
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2cccc(-c3ccc4ccccc4c3)c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AUTMNYLYUILQAZ-YJLRWSCOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as effect on cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1150.36
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CC(F)C2)c2cc(-c3cccc(C(F)(F)F)c3)cnc21
InChIKey: QTYKGDXOIZZLMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured after 5 mins by Qpatch method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.36, ALogP 2.6, HBA 5, HBD 0, PSA 60.13, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-n2nccn2)nc1)N1CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: NGRCDABSQKJPCO-YADHBBJMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 530.03, ALogP 5.09, HBA 7, HBD 1, PSA 88.41, QED 0.37
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)c1cccs1
InChIKey: FOAZDLNPJRWJGK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 343.18, ALogP 3.73, HBA 4, HBD 2, PSA 61.69, QED 0.29
Compound (SMILES): COC(=O)c1ccc(-n2nc(-c3ccco3)cc2N)cc1
InChIKey: CKYRQRCQUDZFGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.29, ALogP 2.5, HBA 6, HBD 1, PSA 83.28, QED 0.75
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2c(NCCCOC)ccnc21
InChIKey: MAPVIKPJVDLTQE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.44, ALogP 4.33, HBA 6, HBD 1, PSA 65.11, QED 0.56
Compound (SMILES): CC1CCCN(CCCCCOc2ccc3oc4ccc(Cl)cc4c(=O)c3c2)C1
InChIKey: HGCSDFHPKCOZNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 413.95, ALogP 5.88, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): Cc1cccc(CCN2CCN(c3ccccc3-c3cccc(C(=O)NCCCN4CCCC4)c3)CC2)c1
InChIKey: PPYZGRBUGWWQAS-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 510.73, ALogP 5.24, HBA 4, HBD 1, PSA 38.82, QED 0.38
Compound (SMILES): Cc1nnc(-c2nn(C)c3ccc(Nc4nccc(-c5cc(CN(C)C)n(C)n5)n4)cc23)o1
InChIKey: VCLGWEJYKWKPFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by plate-based planar patch clamp method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 444.5, ALogP 2.93, HBA 11, HBD 1, PSA 115.61, QED 0.42
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3Cl)CC2)cc1
InChIKey: MDVIWJSZCNVVOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 533.07, ALogP 6.41, HBA 6, HBD 0, PSA 55.15, QED 0.18
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: VHYCAUYOLRSHMG-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 386.31, ALogP 4.16, HBA 5, HBD 2, PSA 109.54, QED 0.45
Compound (SMILES): CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C)n3)nn2)nn1
InChIKey: RJBJVXJTSXXWHJ-CQSZACIVSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 494.45, ALogP 2.3, HBA 8, HBD 2, PSA 127.58, QED 0.44
Compound (SMILES): Cc1sc(C(=O)NC2COC2)cc1-n1cc(NC(=O)Nc2c(F)cccc2Cl)cn1
InChIKey: JRCVTCDIBTUNEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.9, ALogP 3.81, HBA 6, HBD 3, PSA 97.28, QED 0.55
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5nccs5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: KPKSAOIFHVMUDL-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 535.61, ALogP 3.57, HBA 9, HBD 2, PSA 127.74, QED 0.4
Compound (SMILES): CC(C)N1CC[C@H](NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)C1
InChIKey: DDIMQPXLFWQMIR-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 473, ALogP 4.44, HBA 6, HBD 3, PSA 91.29, QED 0.49
Compound (SMILES): O=C1CCc2cccc(c2)-c2cncc(c2)NC(=O)c2n[nH]c3ccc(cc23)-c2cncc(c2)CN1
InChIKey: VCTQAPFAVNTBFG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.52, ALogP 4.5, HBA 5, HBD 3, PSA 112.66, QED 0.31
Compound (SMILES): CC1(C)CN2C(CS/C(N)=N\[C@H]3CC[C@H](CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC3)=CSC2=N1
InChIKey: MJZIMFHRLDKHOO-RKTVTGNMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) by [35S]-GTPgammaS binding assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 980.27, ALogP 2.25, HBA 15, HBD 7, PSA 241.77, QED 0.05
Compound (SMILES): Cc1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1
InChIKey: IDNPRTPXIFZKBA-FLFQWRMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalytic domain (248 to 527 residues) expressed in Escherichia coli Rosetta(DE3) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate addition by fluorescence method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 479.47, ALogP 3.37, HBA 8, HBD 2, PSA 154.57, QED 0.31
Compound (SMILES): CN(C)C(=O)Oc1ccc(-c2cc(=O)c3c(OC(=O)N(C)C)cc(OC(=O)N(C)C)cc3o2)cc1
InChIKey: KXIDPZFBRBDRGU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 483.48, ALogP 3.64, HBA 8, HBD 0, PSA 118.83, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)c(F)c1
InChIKey: HAYHXUXGACFSKJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 4465 nM (pChEMBL 5.349999904632568)
Descriptors: MW 588.69, ALogP 5.69, HBA 7, HBD 2, PSA 128.17, QED 0.23
Compound (SMILES): CC(=O)N[C@@H]1CC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: XXPDEKKKGHCODA-UONOGXRCSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence of a phosphorylated and unphosphorylated fluorescent peptide substrate and calculates a ratiometric value to determine percent turnover. Phosphorylation of the peptide in the presence and absence of the compound of interest was determined. Enzyme/substrate/adenosine triphosphate (ATP) mix (1.5 nM CDK9/CycT1, 5 mM ATP, 1.5 μM CDK9 peptide substrate (FITC-X-GSRTPMY-NH2 (X: epsilon aminocaproic acid)), 50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration)) (5 μl) was preincubated with 2 μl of compound for 15 minutes at 25° C. Reactions were initiated with 5 μl of 24 mM MgCl2 (10 mM final assay concentration) in buffer (50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration) and incubated at 25° C. for 90 minutes and reactions were stopped by addition of 5 μl of Stop mix consisting of 65 mM HEPES (pH7.2), 35.5 mM EDTA, 0.227% Coatin Reagent 3 (Caliper/PerkinElmer), and 0.003% Tween. Phosphorylated and unphosphorylated substrate was detected by a Caliper LC3000 reader (Caliper/PerkinElmer) in the presence of separation buffer consisting of 100 mM HEPES (pH7.2), 15.8 mM EDTA, 0.1% Coatin Reagent 3 (Caliper/PerkinElmer), 0.015% Brij-35, 5% DMSO, and 5.6 mM MgCl2.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.93, ALogP 3.42, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIKey: JAYQDGUZZZOSNO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 420.47, ALogP 2.88, HBA 7, HBD 1, PSA 94.82, QED 0.62
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc(Br)c(Br)c1
InChIKey: JBDICMYLSPJKNO-GAYQJXMFSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at NPFFR1 (unknown origin) expressed in HEK293T cells harboring EP2 incubated for 15 mins by cAMP assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.99, ALogP 2.03, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(F)cc3)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: XYCSMDDTSMSRGN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human GST-fused ALK5 expressed in baculovirus infected Sf9 cells assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.47, ALogP 5.09, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): O=P(O)(O)CS(=O)(=O)NC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UMLMGVPVDXWACC-VMUDFCTBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 583.35, ALogP 0.42, HBA 11, HBD 6, PSA 209.02, QED 0.15
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3ccsc3)ccc12
InChIKey: YKTUPVGMKSCLTO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 388.45, ALogP 4.67, HBA 4, HBD 3, PSA 86.88, QED 0.43
Compound (SMILES): CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)ccnc5[nH]4)c3c2)c1
InChIKey: LAJGJMXOMVDJNP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 479.57, ALogP 6.03, HBA 6, HBD 3, PSA 112.24, QED 0.27
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(=O)(=O)NCC(O)CO)cc4)cc23)c1F
InChIKey: WRDPGLXDKNCWGD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 609.63, ALogP 1.92, HBA 9, HBD 5, PSA 191.44, QED 0.15
Compound (SMILES): C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc5nonc5c4)c(=O)c(O)c3C(=O)N12
InChIKey: UGJVSKAYFAMVRO-LKFCYVNXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.37, ALogP 0.22, HBA 9, HBD 2, PSA 139.79, QED 0.62
Compound (SMILES): CCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc(OCC)c2cc[nH]c2n1
InChIKey: RXEIMTCOCBLPMN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.51, ALogP 2.89, HBA 7, HBD 2, PSA 95.61, QED 0.6
Compound (SMILES): O=c1[nH]c2ccccc2c2cc(-c3ccco3)cc(Nc3ccc(F)cc3)c12
InChIKey: BKJJBIMJHOWHDY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.38, ALogP 5.82, HBA 3, HBD 2, PSA 58.03, QED 0.39
Compound (SMILES): CC(C)Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1cccc(Cl)c1
InChIKey: PJCKLAREXGOOSE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.87, ALogP 4.09, HBA 5, HBD 0, PSA 56.89, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1)NCCNC(=O)/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
InChIKey: KIBKQTSPACQQBN-CMNXJCJSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERbeta by LanthaScreen TR-FRET assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 692.9, ALogP 9.59, HBA 4, HBD 4, PSA 98.66, QED 0.09
Compound (SMILES): c1cc(N2CCOCC2)ccc1Nc1nc(-c2ccc3cn[nH]c3c2)nc2[nH]ncc12
InChIKey: QRYNBGCGMYKKOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 412.46, ALogP 3.48, HBA 7, HBD 3, PSA 107.64, QED 0.41
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(Cl)c(Cl)c1
InChIKey: KAIFBBSFIDGWNK-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.21, ALogP 2.08, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)nc2sccc12
InChIKey: TYXNNFDJZQWHND-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 574.73, ALogP 5.46, HBA 9, HBD 1, PSA 111.45, QED 0.28
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CC(C)(C)CCCOc3cnccn3)CC2)cc1
InChIKey: UWTXVKXFMPRIFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 460.62, ALogP 5.16, HBA 6, HBD 0, PSA 50.72, QED 0.39
Compound (SMILES): N#C/N=C1/SCCN1Cc1ccc(-c2c(F)cccc2F)o1
InChIKey: RWMCTCWRRXAJSI-XDJHFCHBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as reduction in LPS-induced TNFalpha release preincubated for 30 mins followed by LPS stimulation and measured after 18 hrs by TR-FRET assay
Measurement: IC50 = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 319.34, ALogP 3.61, HBA 4, HBD 0, PSA 52.53, QED 0.81
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3n2)c1
InChIKey: NRXKCWONYRNSEP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.52, ALogP 5.45, HBA 6, HBD 3, PSA 108.06, QED 0.33
Compound (SMILES): CC(=O)N1CC(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIKey: PEHYFVRCRZKMOD-LJAQVGFWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 722.63, ALogP 6.02, HBA 5, HBD 0, PSA 83.99, QED 0.21