lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RLSNYIGOGJWNEO-GXFRZESJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 3600.03
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)cc2)C(C)(C)C)cc1
InChIKey: LIVGQRVCIOFWER-LLIFGLRNSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Displacement of tert-butyl 2-(4-((3-(4-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)butoxy)propyl)carbamoyl)benzamido)-3a,6,7,7a-tetrahydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate from aster A (unknown origin) assessed as change in fluorescence intensity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 985.29, ALogP 7.78, HBA 12, HBD 5, PSA 212.26, QED 0.06
Compound (SMILES): C[C@](O)(CN1C[C@@H]2C[C@H]1CN2c1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SSZPBZXLYAZWEV-JTAQYXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 469.47, ALogP 3.1, HBA 6, HBD 2, PSA 103.39, QED 0.7
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1ccncc1
InChIKey: XFCYEPXGPWWFQD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3R transfected in CHO cell membranes by radioligand binding assay
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 356.77, ALogP 3.18, HBA 6, HBD 1, PSA 103.6, QED 0.33
Compound (SMILES): COc1cccc(CNc2nc(=O)c3c([nH]2)CCN(Cc2ccccc2)C3)c1
InChIKey: YANDENOVWCIVMB-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.95, HBA 5, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RXARLLSSYFUSRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 251.71, ALogP 1.98, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): C[C@](O)(CN1CCCN(c2ccc(C#N)cc2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CKBNVYFUPQQTPJ-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 471.48, ALogP 3.35, HBA 6, HBD 2, PSA 103.39, QED 0.69
Compound (SMILES): COc1cc2ncnc(N3C[C@@H](OO)[C@@H]4OC[C@@H](OC(C)=O)[C@@H]43)c2cc1OC
InChIKey: XDXUBHMWJNPDOV-NCOADZHNSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (unknown origin) using [3H]-cAMP as substrate incubated for 1 hr by SPA assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.38, ALogP 1.02, HBA 10, HBD 1, PSA 112.47, QED 0.45
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=O
InChIKey: ZCSQOBTZHYEUSW-NAJFOXDESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 647.82, ALogP 4.83, HBA 6, HBD 4, PSA 159.54, QED 0.12
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](C#N)CC(=O)N(C)[C@@]3(C)CC[C@H]21
InChIKey: YYAGKNWQDBBKEM-HSPBWYDRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.64, ALogP 4.76, HBA 4, HBD 0, PSA 56.57, QED 0.61
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(C(C)(C)C)cc4)CCCCC3)c2c1
InChIKey: FWJOMZUSCJBHRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.65, ALogP 5.66, HBA 3, HBD 4, PSA 95.25, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: FBTKKBCORZJIFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 518.52, ALogP 5.79, HBA 6, HBD 2, PSA 102.44, QED 0.26
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)Cc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IFUSMVHVOXXITJ-AMNGUUIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 590.76, ALogP 6.27, HBA 5, HBD 1, PSA 60.03, QED 0.34
Compound (SMILES): O=C(NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2)C1CCc2cc(Cl)ccc2O1
InChIKey: CTSINKMQMOYVQV-XVJRPBOASA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 483.87, ALogP 4.19, HBA 6, HBD 1, PSA 86.48, QED 0.69
Compound (SMILES): COc1ccccc1C1OCCCNCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: YHZXJGJPEMQSFF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 430.98, ALogP 4.83, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCCCCCCCNC(=O)c4cccc(SCc5cn(-c6cccc(C(=O)NO)c6)nn5)c4)c3C2=O)C(=O)N1
InChIKey: CRZGRNBMUQNJFY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 794.94, ALogP 5.43, HBA 12, HBD 5, PSA 204.72, QED 0.03
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)NOCc1ccccc1)CC2
InChIKey: UUVISAOYPVXATD-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) incubated for 30 mins by calcium mobilization assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 342.4, ALogP 2.9, HBA 4, HBD 1, PSA 60.03, QED 0.85
Compound (SMILES): O=C1O[C@H](Cn2ccnn2)CN1c1ccc(N2CCOCC2)c(F)c1
InChIKey: RJOWXICICPFHLU-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate by ELISA
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 347.35, ALogP 1.28, HBA 7, HBD 0, PSA 72.72, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ncccc3C(C)C)CN(S(N)(=O)=O)C2)c(OC(F)F)n1
InChIKey: ZBAKAINKYSEOQF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 455.49, ALogP 1.91, HBA 6, HBD 2, PSA 127.51, QED 0.66
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)c1cc2ccccc2[nH]1
InChIKey: HDWYYBALLQSFBO-XARGGIHNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.59, ALogP 2.79, HBA 4, HBD 3, PSA 111.37, QED 0.53
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VYIXRPPVYXYYOO-VLUGMDAFSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 793.05, ALogP 2.37, HBA 12, HBD 8, PSA 213.42, QED 0.12
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2cc(C#N)ccc2CN3)CCNCC1
InChIKey: XLYYJZDQAMDYLX-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 488.64, ALogP 4.47, HBA 9, HBD 3, PSA 112.19, QED 0.46
Compound (SMILES): O=C1/C(=C/c2cccc(O)c2)Oc2c1ccc(O)c2O
InChIKey: MHSWLOFDSPFBEE-GHXNOFRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 120000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIKey: NVCLAGLKLLAPTO-DSITVLBTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.56, ALogP 5.58, HBA 4, HBD 2, PSA 74.15, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(OCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cn1
InChIKey: YGANCIFTCMGWOY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 505.58, ALogP 5.46, HBA 7, HBD 2, PSA 112.25, QED 0.27
Compound (SMILES): CC(=O)O[C@H]1Oc2c(C(C)C)cc3ccc4c(C)c(C)ccc4c3c2O[C@H]1c1ccccc1
InChIKey: XMHMVSQQAMERJL-WNJJXGMVSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR receptor (unknown origin) expressed in mouse CBG2.8D cells assessed as inhibition of TCDD-induced receptor activation pretreated for 3 hrs followed by TCDD challenge and measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.54, ALogP 7.13, HBA 4, HBD 0, PSA 44.76, QED 0.25
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(C(=O)C3CC3)CC1)c(=O)n2C
InChIKey: ILOYPJVZHSVERF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.57, ALogP 2.55, HBA 10, HBD 1, PSA 115.76, QED 0.46
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Sc3cccc(C(F)(F)F)n3)c2)CC1
InChIKey: RHNRBMCKNWTDDE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 472.53, ALogP 6.05, HBA 4, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1/C=C/C(=O)O)C2(C)C
InChIKey: YBVBINNKCSMYCP-WPMYPSDCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 689.72, ALogP 5.48, HBA 10, HBD 1, PSA 167.21, QED 0.15
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc3c(c2)CC(=O)C(C(C)=O)C3C)n1
InChIKey: VBMXVRDJHWHIPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.47, ALogP 4.33, HBA 6, HBD 1, PSA 81.18, QED 0.64
Compound (SMILES): O=Cc1c[nH]c2cc3cnccc3cc12
InChIKey: PTDBRIWRJGOEOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expressed in bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 196.21, ALogP 2.53, HBA 2, HBD 1, PSA 45.75, QED 0.61
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(NC(=O)c3cc(-n4cncc4C)cc(C(F)(F)F)c3)cc2C)no1
InChIKey: BYEMUKRBPAADTR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.45, ALogP 5.31, HBA 6, HBD 2, PSA 102.05, QED 0.4
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)OC2
InChIKey: GYTWFJWFROMSCO-IAPHJPDBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 816.05, ALogP 5.42, HBA 8, HBD 5, PSA 173.19, QED 0.26
Compound (SMILES): CC#Cc1nc2c(C(=O)N3CCn4ncnc4C3)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C
InChIKey: BSTXTVYAWHHXCT-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.51, ALogP 2.25, HBA 9, HBD 2, PSA 127.98, QED 0.44
Compound (SMILES): CN(CC[N+](C)(C)C)C(=O)CCc1cc(Cl)c(Oc2ccsc2C(=O)N2CCSc3ccccc32)cc1Cl.O=C([O-])C(F)(F)F
InChIKey: ALYZLPQDGGOSOV-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as activation of intracellular cAMP production incubated for 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 593.62, ALogP 6.7, HBA 5, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): Cn1ccnc1C1(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: FEVWJYMTYZZIKR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.41, ALogP 2.57, HBA 5, HBD 3, PSA 105.12, QED 0.51
Compound (SMILES): C[C@@H](C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1cc2cccc(C(N)=O)c2n1
InChIKey: ZXYKQNYSXHNQMV-LBPRGKRZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 447.42, ALogP 1.85, HBA 7, HBD 1, PSA 110.24, QED 0.65
Compound (SMILES): CC(C)(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1cccc(C#N)c1
InChIKey: PEOXJJIOXTUFLM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.53, ALogP 2.47, HBA 8, HBD 1, PSA 129.88, QED 0.69
Compound (SMILES): CCOc1ccc2ccc(OCC(=O)N3[C@H](c4cc([N+](=O)[O-])cc(OC)c4OCC)N(C)C(=O)[C@@H]3C)nc2c1CC(=O)O
InChIKey: DXFXIABIHSVJII-DEXQXJORSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 596.59, ALogP 3.34, HBA 10, HBD 1, PSA 170.87, QED 0.24
Compound (SMILES): COc1cc(Cl)ccc1CC(=O)N(C)c1ccccc1C(C)C
InChIKey: SLOXDIVJVORQAW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 331.84, ALogP 4.68, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C
InChIKey: IWBLLPXCQPKQMH-XTUCPZQBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 4883.65
Compound (SMILES): COc1ccccc1CCNCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: SCCLUPXFWJNMMG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 358.39, ALogP 1.6, HBA 6, HBD 4, PSA 100.05, QED 0.44
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)OCc3cccnc3)C[C@@H]21
InChIKey: RFSKVRJAMDGLJL-ATIWLJMLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.49, ALogP 0.88, HBA 6, HBD 2, PSA 117.7, QED 0.62
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@H](C)c3ccccc3)cn4C)ccn2n1
InChIKey: XYAYQAFPZOGMAA-GOSISDBHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 1898 nM (pChEMBL 5.71999979019165)
Descriptors: MW 480.57, ALogP 4.97, HBA 6, HBD 2, PSA 93.32, QED 0.36
Compound (SMILES): Cc1cccc2c1ccc1cc(C(C)C)c3c(c12)O[C@@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)O3
InChIKey: ODVJJEUIDBHHFB-WNPPLKHISA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR receptor (unknown origin) expressed in mouse CBG2.8D cells assessed as inhibition of TCDD-induced receptor activation pretreated for 3 hrs followed by TCDD challenge and measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 578.62, ALogP 7.34, HBA 8, HBD 4, PSA 125.68, QED 0.07
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NIGLJXYMSFHHGQ-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1631 nM (pChEMBL 5.789999961853027)
Descriptors: MW 500.44, ALogP 4.11, HBA 5, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): COc1ccc(C(=O)CSc2nc3ccccc3c(=N)n2-c2ccccc2)cc1
InChIKey: JXHUCNQIBTZQQC-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis H37Rv Eis protein using kanamycin as substrate preincubated for 10 mins followed by AcCoA addition and measured every 30 secs for 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.49, ALogP 4.49, HBA 6, HBD 1, PSA 67.97, QED 0.29
Compound (SMILES): CCCCCCNCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: GOXWEQUTMWOBEZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.0309 nM (pChEMBL 10.510000228881836)
Descriptors: MW 308.38, ALogP 1.93, HBA 5, HBD 4, PSA 90.82, QED 0.44
Compound (SMILES): CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIKey: PEUFWNJXEBOKMU-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.44, ALogP 3.06, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CCN[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: RVRITMGTSIYDJQ-NSISKUIASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 437.98, ALogP 4.5, HBA 6, HBD 1, PSA 64.86, QED 0.64
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(CN(C)C)cc2)NC1=O
InChIKey: VMWPUOKEOUWFJH-GBVLCTBFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 659.92, ALogP 4.98, HBA 5, HBD 4, PSA 119.64, QED 0.18
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cncnc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: LIPIUSJZOWGWQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 405.85, ALogP 3.11, HBA 9, HBD 1, PSA 113.22, QED 0.49
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: JMGHVRJQMLUCCL-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 522.01, ALogP 2.74, HBA 8, HBD 2, PSA 120.3, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIKey: DVVQBESAECVRJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 513.64, ALogP 6.34, HBA 7, HBD 2, PSA 112.25, QED 0.16
Compound (SMILES): C[C@@H](Nc1ccnc2cnc(O[C@H]3CCOC3)cc12)c1cccc(C(F)F)c1F
InChIKey: RNSFJRZXKRBAAA-OLZOCXBDSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.4, ALogP 5.05, HBA 5, HBD 1, PSA 56.27, QED 0.62
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): COc1c(F)ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1F
InChIKey: KYQAMWKZYANUDF-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.47, ALogP 3.27, HBA 7, HBD 3, PSA 105.24, QED 0.55
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3ccc(NC(=O)c4cc(C)on4)c(C)c3)cc(C(F)(F)F)c2)cn1
InChIKey: GUAVCKIFLQRCNX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.45, ALogP 5.31, HBA 6, HBD 2, PSA 102.05, QED 0.4
Compound (SMILES): O[C@H]1CCN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1
InChIKey: CXIGLDSYMMZZPZ-SFTDATJTSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 385.94, ALogP 3.77, HBA 4, HBD 1, PSA 39.6, QED 0.87
Compound (SMILES): CC(C)NC(=O)c1cccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)c1
InChIKey: FDKWYDYDKPGCRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 453.55, ALogP 4.57, HBA 7, HBD 2, PSA 95.93, QED 0.44
Compound (SMILES): O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: ILVDVSIGYIJHOG-DHDCSXOGSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 42860 nM (pChEMBL 4.369999885559082)
Descriptors: MW 356.36, ALogP 3.54, HBA 6, HBD 1, PSA 100.75, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1C
InChIKey: JBHHNCNNPAQJKL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.57, ALogP 4.76, HBA 4, HBD 2, PSA 92.34, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(C(=O)Nc2cc3c(cc2Oc2cc(C)cc(C)c2)C(=O)N[C@@H](CC(=O)N(OC([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)N3)c(Br)c(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H]
InChIKey: IPNJNCWSYYYTQE-RMIIKSHTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of CB2 (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 685.53, ALogP 4.6, HBA 9, HBD 3, PSA 153.76, QED 0.26
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1Cl
InChIKey: IRKXKBMGTVDZAJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human wild type TTK using RBER-CHKtide as substrate in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.73, ALogP 6.32, HBA 8, HBD 1, PSA 112.3, QED 0.18
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)cc1
InChIKey: DNCFZZMZPIPXGA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) expressed in Escherichia coli (DE3) Rosetta cells using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 390.37, ALogP 3.75, HBA 5, HBD 1, PSA 71.26, QED 0.72
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cc(F)c(F)cc3OC)nn2)cc1
InChIKey: FQEXOHICHFJMDP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 359.33, ALogP 3.07, HBA 6, HBD 0, PSA 66.24, QED 0.66
Compound (SMILES): Cc1cc2cc(C(=O)N3C[C@@H](C)CC[C@@H]3c3ccccc3)ncc2nc1N
InChIKey: BNZWNDLUUFKDNS-VBKZILBWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.46, ALogP 4.13, HBA 4, HBD 1, PSA 72.11, QED 0.75
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H](O)c1ccccc1
InChIKey: ZKZQFRMBOYSLNH-VRMOTNPRSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590) expressed in Escherichia coli using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 552.61, ALogP 5.43, HBA 4, HBD 5, PSA 123.32, QED 0.2
Compound (SMILES): CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIKey: IVQKAFKHYZBODL-RUCTVCJSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 6.05 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.02, ALogP 5.59, HBA 7, HBD 2, PSA 92.27, QED 0.3
Compound (SMILES): Fc1ccc([C@H]2C(=S)N(C3CCN(C(=S)n4cncn4)CC3)[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIKey: CQSGIIHGWNUIOI-FGZHOGPDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.61, ALogP 3.91, HBA 7, HBD 0, PSA 55.65, QED 0.51
Compound (SMILES): O=C1OC(CCCN2CCN(c3ccc(O)cc3)CC2)c2ccc(O)cc21
InChIKey: JPFZBHFVMWJMMJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 368.43, ALogP 2.91, HBA 6, HBD 2, PSA 73.24, QED 0.79
Compound (SMILES): N#Cc1cnc(NC(=O)C2CN(c3cccc(Cl)c3)N(c3cccc(Cl)c3)C2=O)s1
InChIKey: VWBPYMRUDGCCRV-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 458.33, ALogP 4.34, HBA 6, HBD 1, PSA 89.33, QED 0.59
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCO
InChIKey: WFUCJTKVCAKZNK-VWLOTQADSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 560.7, ALogP 3.69, HBA 6, HBD 4, PSA 122.82, QED 0.28
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1C
InChIKey: FHUKAUAFXFNOJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.3, ALogP 6.2, HBA 4, HBD 2, PSA 54.02, QED 0.54
Compound (SMILES): CCCOc1ccc(-c2c(-c3ccc(OC)cc3)noc2C)cc1
InChIKey: SMAAIUYNKXWRKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 323.39, ALogP 5.11, HBA 4, HBD 0, PSA 44.49, QED 0.63
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cc(Cl)ccc3OC)nn2)c(F)c1
InChIKey: NUSLAVXWLXKXHV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 375.79, ALogP 3.58, HBA 6, HBD 0, PSA 66.24, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1Cl
InChIKey: HXFWOGQATGXKKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 319.74, ALogP 3.37, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): COCCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1
InChIKey: VDJLADNPSHUUOZ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to his-tagged BRM bromodomain (unknown origin) by alpha-LISA assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 448.53, ALogP 2.71, HBA 9, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): CN(c1cc(Cl)nc(OCCC(=O)O)n1)c1ccc(Cl)c2c1CCC2
InChIKey: REKIESMZCCXUMP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.25, ALogP 3.89, HBA 5, HBD 1, PSA 75.55, QED 0.76
Compound (SMILES): NC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: DMZLLOGVBCGIFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 388.47, ALogP 0.75, HBA 4, HBD 4, PSA 127.31, QED 0.57
Compound (SMILES): CSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: OYQYVBGAKQAGGG-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 634.18, ALogP 6.48, HBA 9, HBD 1, PSA 93.98, QED 0.17
Compound (SMILES): COc1ccc(OC)c(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SC)n2)c1
InChIKey: RZNCYVKSWHXGMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin) incubated for 40 mins by radiometric kinase assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 396.9, ALogP 5.68, HBA 5, HBD 0, PSA 55.14, QED 0.52
Compound (SMILES): CNC(=O)CCc1ccc(CNCc2cccc(NCc3ccc(-c4ccc(C(=O)O)c(O)c4)o3)c2)cc1
InChIKey: HKENIZAZCREQIC-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate by Michaelis-menten equation based analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 513.59, ALogP 4.93, HBA 6, HBD 5, PSA 123.83, QED 0.18
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)CCc1ccc(cc1)OC2
InChIKey: QSUVVUPDEUVYNG-GKDUHMJRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 760.93, ALogP 5.71, HBA 7, HBD 3, PSA 135.3, QED 0.24
Compound (SMILES): Cc1nc2sc3c(c2c(C)c1Br)NC(c1ccccc1O)NC3=O
InChIKey: PFGMQJUJVZFHAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by discoverX kinome scan assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 404.29, ALogP 4.24, HBA 5, HBD 3, PSA 74.25, QED 0.57
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(CC)c(=O)c3c2C)c1Cl
InChIKey: VWWHDMOYTAAZBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K+HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 452.94, ALogP 4.41, HBA 6, HBD 2, PSA 93.09, QED 0.55
Compound (SMILES): Cc1ccc(COc2ccccc2CN(C)CCN)cc1.Cl.Cl
InChIKey: XCUUVYDJWVPTPF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 284.4, ALogP 2.96, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): COc1ccc(C(=O)NC23CC(NC(=O)/C=C/c4ccc(Br)cc4)(C2)C3)cc1
InChIKey: AYSYLMLWSSWSKS-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.33, ALogP 3.69, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): COc1cccc(C[C@@H](N)C(=O)Nc2ccc(-c3ccnc4[nH]ccc34)cc2)c1
InChIKey: BQECKHRMQMEFQF-OAQYLSRUSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.45, ALogP 3.75, HBA 4, HBD 3, PSA 93.03, QED 0.47
Compound (SMILES): O=C1Cc2ccc(C(=O)N3CCN(c4ccc(-c5ccc(Cl)cc5)cn4)CC3)cc2N1
InChIKey: JTRJVQXKMUZOAY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.91, ALogP 3.86, HBA 4, HBD 1, PSA 65.54, QED 0.68
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCC4CC4)n3)c(-c3ccc(F)c(NS(C)(=O)=O)c3)nc2c1
InChIKey: FMCSNGMFNQAFDI-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum NF54 PKG
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 509.61, ALogP 3.85, HBA 8, HBD 2, PSA 104.52, QED 0.35
Compound (SMILES): CC1=C/C(=N\OC(=O)c2ccc(CNC(=O)CCc3cn(CCCCCCOCCOCCNC(=O)CC4C5CC6CC(C5)CC4C6)nn3)cc2C)C(C)=CC1=O
InChIKey: FAXVPJVAXOLKEE-NUDBAZLPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) (37 to 345 residues) expressed in Escherichia coli BL21 (DE3) incubated for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 785, ALogP 6, HBA 11, HBD 2, PSA 163.1, QED 0.06
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)NCCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: BXVPDSKTKCJTEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 538.69, ALogP 4.43, HBA 5, HBD 5, PSA 136.63, QED 0.16