lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCOc1ccccc1
InChIKey: QCDWFXQBSFUVSP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 138.17, ALogP 1.06, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: AEKJCSNKYXWOAQ-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using chromogenic substrate Pefachrome tPa measured every second for 20 mins by spectrophotometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 344.46, ALogP 2.01, HBA 3, HBD 3, PSA 99.28, QED 0.52
Compound (SMILES): N=C(N)C1CCCC1
InChIKey: RMALUJUDHRIMQN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS by microtiter plate assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 112.18, ALogP 1.11, HBA 1, HBD 2, PSA 49.87, QED 0.39
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1
InChIKey: BZFQBRSDORUYAB-YDMUCJKGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.44, ALogP 1.56, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): C=Cc1cccc[n+]1C
InChIKey: DTJIKSRARSRPBU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 120.17, ALogP 1.15, HBA 0, HBD 0, PSA 3.88, QED 0.49
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCOCC1
InChIKey: FOSWRYKPHVPIDJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 445.42, ALogP 3.33, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): C=CC[C@H](N)C(=O)O
InChIKey: WNNNWFKQCKFSDK-BYPYZUCNSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 115.13, ALogP -0.03, HBA 2, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): COc1ccc2c(c1)cc(CNC(=O)c1cc3ccccc3o1)n2CC(=O)O
InChIKey: CYMXZVQAGCGDHU-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 378.38, ALogP 3.41, HBA 5, HBD 2, PSA 93.7, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)(O)O[C@H]2[C@H]1O
InChIKey: PDXMFTWFFKBFIN-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 658.42, ALogP -1.63, HBA 20, HBD 6, PSA 309.68, QED 0.13
Compound (SMILES): CCN(CC)C(=O)c1ccc(O)c(OC)c1
InChIKey: BQJODPIMMWWMFC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 223.27, ALogP 1.88, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: ZWPYUXAXLRFWQC-KVQBGUIXSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Compound was evaluated for inhibition of adenylate cyclase from rat brain
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 269.24, ALogP -0.81, HBA 8, HBD 3, PSA 119.31, QED 0.61
Compound (SMILES): O=P(O)(O)CCO
InChIKey: SEHJHHHUIGULEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPAR delta (unknown origin) transfected in HEK293 cells after 24 hrs by dual-luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 126.05, ALogP -0.84, HBA 2, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): C=CCc1ccccc1O
InChIKey: QIRNGVVZBINFMX-UHFFFAOYSA-N
Target: Endolysin (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00720
Assay: Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102H double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 134.18, ALogP 2.12, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CCCCCCCCCCCCSc1[nH]nnc1C(=O)O
InChIKey: IEZPFPQAXAREGM-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of recombinant human liver HAOX1 using glycolate as substrate preincubated for 5 mins followed by substrate addition in presence of 2,6-dichlorophenol
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 313.47, ALogP 4.52, HBA 4, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIKey: VGBNSONMEGTIDX-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of Arabidopsis thaliana acetohydroxyacid synthase W574L mutant colorimetric assay
Measurement: Ki = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 350.36, ALogP 1.08, HBA 7, HBD 2, PSA 127.35, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: MEAQCLPMSVEOQF-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.38, ALogP 4.82, HBA 2, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-GFCCVEGCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC[C@H]1CN(c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)CC[C@H]1C(=O)O
InChIKey: MQOJTCBESRAKQA-GXTWGEPZSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.48, ALogP 2.69, HBA 8, HBD 2, PSA 120.03, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc([C@H]2NO[C@H]([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1
InChIKey: PTAHVQJZNFGPHN-MQPLHJKPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 458.53, ALogP 0.99, HBA 7, HBD 3, PSA 113.76, QED 0.56
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIKey: YZDJQTHVDDOVHR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 413.83, ALogP 3.88, HBA 4, HBD 2, PSA 91.92, QED 0.6
Compound (SMILES): CCC[C@H]1COc2ccsc2C(=N)N1
InChIKey: JIIBOYBTIWHZFJ-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of wild type human iNOS expressed in Escherichia coli BL21(DE3) using L-Arg as substrate incubated for 1 hr prior to L-Arg addition
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 210.3, ALogP 2.22, HBA 3, HBD 2, PSA 45.11, QED 0.79
Compound (SMILES): Cc1ccc(N)cc1C
InChIKey: DOLQYFPDPKPQSS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 121.18, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): N[C@H]1CN(C(=O)c2cnc3ccccc3n2)C[C@H]1C(=O)N1CCCC1
InChIKey: XDSKICAQKGYYJF-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 339.4, ALogP 0.65, HBA 5, HBD 1, PSA 92.42, QED 0.87
Compound (SMILES): O=C(Nc1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1)c1ccco1
InChIKey: LMDMJDCLPIVGQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His6-tagged JNK2 (unknown origin) assessed as reduction in c-Jun phosphorylation using GST-c-Jun (1 to 79 residues) and [gamma32P]ATP incubated for 1 hr by scintillation counting assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 370.37, ALogP 3.86, HBA 5, HBD 3, PSA 112.49, QED 0.44
Compound (SMILES): N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: VGYBDYWAAOWMTJ-SWQDORGXSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of N-terminal GST tagged recombinant Dengue virus 3 2'-O methyltransferase expressed in Escherichia coli BL21 cells by scintillation counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 508.99, ALogP 1.25, HBA 11, HBD 5, PSA 168.64, QED 0.25
Compound (SMILES): O=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
InChIKey: ZLIGBZRXAQNUFO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human ALR2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.63, ALogP 3.64, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIKey: GDTQLZHHDRRBEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.49, ALogP 3.12, HBA 6, HBD 3, PSA 100.42, QED 0.56
Compound (SMILES): CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C
InChIKey: MCTUUCHJENITIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 433.47, ALogP 3.47, HBA 8, HBD 3, PSA 126.45, QED 0.41
Compound (SMILES): NC(=O)N[C@H]1NC(=O)NC1=O
InChIKey: POJWUDADGALRAB-SFOWXEAESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 158.12, ALogP -2.18, HBA 3, HBD 4, PSA 113.32, QED 0.33
Compound (SMILES): CCS(=O)(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: DSXLGZNVVMZNSK-IZZNHLLZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/F7a using spectrozyme f7a as substrate
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 592.72, ALogP 1.55, HBA 6, HBD 6, PSA 197.33, QED 0.11
Compound (SMILES): CCCBr
InChIKey: CYNYIHKIEHGYOZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 122.99, ALogP 1.79, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN21
InChIKey: AXTGOJVKRHFYBT-XAZAIFFQSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 205.21, ALogP -3.51, HBA 6, HBD 5, PSA 104.39, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=S(\C)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: IMUPOWQOXOCVBN-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Antagonist activity at pirin by ITC assay
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.54, ALogP 4.75, HBA 3, HBD 0, PSA 55.73, QED 0.6
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: KKKRKRMVJRHDMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.37, ALogP 2.99, HBA 7, HBD 1, PSA 78.27, QED 0.74
Compound (SMILES): COc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1
InChIKey: QBVJMUOTMRYUKR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 324.37, ALogP 3.75, HBA 6, HBD 1, PSA 68.87, QED 0.58
Compound (SMILES): Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)C(C)C)no1
InChIKey: IDBWWEGDLCFCTD-VNEMRZQUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS CoV-2 main protease pH41A mutant expressed in Escherichia coli BL21 DE3 cells using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate by fluorescence based analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 680.8, ALogP 2.08, HBA 9, HBD 5, PSA 197.83, QED 0.12
Compound (SMILES): O=C(O)Cc1csc2ccc(Cl)cc12
InChIKey: QQKKTOPRRGBBCT-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 840000 nM (pChEMBL 3.0799999237060547)
Descriptors: MW 226.68, ALogP 3.18, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=c1cc(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)n[nH]c2[nH]1
InChIKey: YEINPIKXEQEWSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.22, ALogP 3.96, HBA 2, HBD 2, PSA 61.54, QED 0.65
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: MUOKSQABCJCOPU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2alpha by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: YVKZWLZGQQCODL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 300.41, ALogP 2.5, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: ZGJLAVYYTJNBMN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 398.9, ALogP 3.19, HBA 7, HBD 3, PSA 94.65, QED 0.61
Compound (SMILES): CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCN(C)C)n1
InChIKey: JQWPDTBHOVYRPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.66, ALogP 3.88, HBA 8, HBD 4, PSA 107.1, QED 0.33
Compound (SMILES): CN(C)c1c(Oc2cc(Cl)cc(C#N)c2)cc(CC(=O)N2CCc3ccccc3C2)[nH]c1=O
InChIKey: CLCCLHPVIUSCJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 462.94, ALogP 3.89, HBA 5, HBD 1, PSA 89.43, QED 0.62
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO
InChIKey: VUYMSCCEGRLBAF-BEFAXECRSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 362.39, ALogP 1.07, HBA 4, HBD 4, PSA 98.66, QED 0.37
Compound (SMILES): CN1Cc2ccccc2NC1=O
InChIKey: GINUUQLRYXHAPB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 isoform 1 by AlphaScreen assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 162.19, ALogP 1.66, HBA 1, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(O)C(=O)CO
InChIKey: HHDDCCUIIUWNGJ-UHFFFAOYSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 104.06, ALogP -1.37, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SNMISNLUIRCRQE-SFSRYZOZSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 483.47, ALogP -6.39, HBA 14, HBD 11, PSA 242.02, QED 0.16
Compound (SMILES): CC[C@@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1
InChIKey: BGKRQXRINOKEMF-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.64, ALogP 4.51, HBA 6, HBD 3, PSA 93.36, QED 0.35
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C(=O)c3ccccc3)C3CCCCC3)c2)c1Br
InChIKey: NXCMIBOFUBPJDM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Binding affinity to PTPN2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 558.45, ALogP 6.32, HBA 5, HBD 2, PSA 104.14, QED 0.34
Compound (SMILES): CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: QGCKNIAMHUUUDI-LBPRGKRZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 334.72, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C(O)CNC(=O)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: ALMZPAHRESNZRJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.09, ALogP 1.68, HBA 3, HBD 3, PSA 95.08, QED 0.8
Compound (SMILES): Cc1cc(O)ccc1Cl
InChIKey: CFKMVGJGLGKFKI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 142.59, ALogP 2.35, HBA 1, HBD 1, PSA 20.23, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MWGDULHTYQLGFY-YNXVLUOKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 326.31, ALogP -2.46, HBA 7, HBD 6, PSA 148.35, QED 0.34
Compound (SMILES): CC1=N[C@H](C(=O)O)CCN1
InChIKey: WQXNXVUDBPYKBA-YFKPBYRVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 142.16, ALogP -0.15, HBA 3, HBD 2, PSA 61.69, QED 0.53
Compound (SMILES): Nc1ncnc2c(CN3C[C@H](CSc4ccc(Cl)cc4)[C@@H](O)C3)c[nH]c12
InChIKey: MZZBHZOHYGEGEE-DOMZBBRYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Binding affinity to His-tagged Vibrio cholerae recombinant MTAN expressed in Escherichia coli B21
Measurement: Kd = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 389.91, ALogP 2.78, HBA 6, HBD 3, PSA 91.06, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)nn(-c2ccc(OC)cc2)c1C
InChIKey: ZDSXCFSUGVAQSB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human His-tagged PDE4D catalytic domain expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cAMP or [3H]cGMP as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.32, ALogP 2.67, HBA 5, HBD 0, PSA 53.35, QED 0.8
Compound (SMILES): CN(C)CCCCSC(=N)N
InChIKey: UFYJLJINUGVUHO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 175.3, ALogP 0.95, HBA 3, HBD 2, PSA 53.11, QED 0.37
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIKey: GTYWKHXMYZVFSU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 232.19, ALogP 1.47, HBA 3, HBD 3, PSA 103.28, QED 0.74
Compound (SMILES): Cc1[nH]c(-c2ccccc2)nc1C(=O)O
InChIKey: NEDPOZZCAYIDNP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 360000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 202.21, ALogP 2.08, HBA 2, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): O=C(O)c1[nH]c(-c2ccccc2)nc1C(=O)N1CCOCC1
InChIKey: VLPLWGMKNLKROX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.3, ALogP 1.25, HBA 4, HBD 2, PSA 95.52, QED 0.89
Compound (SMILES): Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)O
InChIKey: AZJGRTCDZBQXFC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.66, ALogP 2.74, HBA 2, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): CN(CC(N)=O)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIKey: IKAWXRIWROBKBL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 302.29, ALogP 0.33, HBA 4, HBD 3, PSA 129.38, QED 0.73
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1[nH]c(-c2cccc(Cl)c2)nc1C(=O)O
InChIKey: BSLQMHNPFUHRKP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.81, ALogP 3.7, HBA 3, HBD 2, PSA 86.29, QED 0.72
Compound (SMILES): Cc1c[nH]cn1
InChIKey: XLSZMDLNRCVEIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O
InChIKey: AJIPIJNNOJSSQC-NYLIRDPKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding Assay: The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombinant human ERalpha and ERR proteins were purified from transfected Sf9-cells. The in vitro assays involved the use of either ERalpha or ERbeta proteins and [3H]E2, at a fixed concentration of 0.5 nM, as the labeled ligand. Recombinant human ERalpha or ERbeta proteins were dissolved in binding buffer (10 mM Tris-HCL, pH 7.5, 10% glycerol, 1 mM DTT, 1 mg/ml BSA) and duplicate aliquots were then incubated with [3H]E2 at a final concentration of 0.5 nM, together with a vehicle control (0.4% DMSO), or the same amount of vehicle containing increasing concentrations of unlabeled steroid ligands as competitors. After incubation for 2 h at 25 C., the unbound ligands were removed and the amounts of [3H]E2 bound to either ERalpha or ERbeta proteins were measured.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 304.39, ALogP 1.55, HBA 4, HBD 4, PSA 80.92, QED 0.59
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CKTAUHRBDDXUDJ-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.25, ALogP -1.37, HBA 8, HBD 5, PSA 154.24, QED 0.33
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(C(=O)O)c(C)c3)n2)cc(OC)c1OC
InChIKey: AOAAZBKGFGSOFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 assessed as inhibition of substrate phosphorylation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.42, ALogP 3.43, HBA 7, HBD 2, PSA 116.79, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
InChIKey: JSNHRUZOJTYCCL-GMKZXUHWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 607.05, ALogP 4.52, HBA 7, HBD 3, PSA 107.69, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)O
InChIKey: URRKGBLRIVECAH-YTTGMZPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate measured every 30 secs for 15 mins by Michaelis-Menten plot analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 719.75, ALogP 5.55, HBA 7, HBD 5, PSA 199.64, QED 0.07
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIKey: ZFKBWSREWJOSSJ-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XLQHUZMFAIRQAT-YEFHITBRSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrate by Michaelis-Menten equation analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.47, ALogP -2.19, HBA 13, HBD 5, PSA 212.01, QED 0.31
Compound (SMILES): Fc1ccc(Oc2ncc3c(NC4CCOCC4)n[nH]c3n2)c(F)c1
InChIKey: LOAPRHLXCJAODL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.33, ALogP 3.01, HBA 6, HBD 2, PSA 84.95, QED 0.75
Compound (SMILES): C[C@H](Cn1ncnn1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIKey: WIGNNIARPGHXFO-SNVBAGLBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.38, ALogP 1.89, HBA 10, HBD 1, PSA 112.64, QED 0.51
Compound (SMILES): CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: GAGNYMUXGIUCTR-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.64, ALogP 7.55, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): CC(C)(C)[C@@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZUUYOZYPJCVYHV-YEFHITBRSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis Pantothenate synthetase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.49, ALogP -2.22, HBA 13, HBD 5, PSA 217.8, QED 0.31
Compound (SMILES): COc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: FJNFXXGWYVMQNA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 356.43, ALogP 2.3, HBA 7, HBD 2, PSA 105.51, QED 0.81
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc2c1sc1cc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12
InChIKey: UEELPALQXUYKFT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as inhibition constant
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 560.68, ALogP 4.68, HBA 8, HBD 3, PSA 133.24, QED 0.27
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)n1
InChIKey: LRTPFJLYXDIXQR-APWZRJJASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.46, ALogP 1.78, HBA 5, HBD 3, PSA 72.2, QED 0.6
Compound (SMILES): Nc1cccc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)n1
InChIKey: LRTPFJLYXDIXQR-QFBILLFUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 358.46, ALogP 1.78, HBA 5, HBD 3, PSA 72.2, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)nn(-c2ccc(N)cc2)c1C
InChIKey: FIEYZIRYXYDMSK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human His-tagged PDE4D catalytic domain expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cAMP or [3H]cGMP as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 259.31, ALogP 2.25, HBA 5, HBD 1, PSA 70.14, QED 0.68
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: RLZYVXBJYQEXBP-RPBOFIJWSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 567.67, ALogP 0.77, HBA 7, HBD 6, PSA 183.7, QED 0.12
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: IGWHDMPTQKSDTL-JXOAFFINSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration against isolated Lactobacillus casei Dihydrofolate reductase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 338.21, ALogP -2.43, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): COc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)O
InChIKey: QYMUPWSODGEMOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 assessed as inhibition of substrate phosphorylation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.41, ALogP 3.13, HBA 8, HBD 2, PSA 126.02, QED 0.6
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RAJWOBJTTGJROA-WZNAKSSCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 288.43, ALogP 4.17, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1O
InChIKey: HVZVWLVEDDWLOA-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase assessed as formation of homogentisate by HGA dioxygenase coupling enzyme assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.82, ALogP 5.61, HBA 6, HBD 1, PSA 89.26, QED 0.47
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: XMBSZPZJLPTFMV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.44, ALogP 3.62, HBA 7, HBD 2, PSA 92.15, QED 0.56
Compound (SMILES): N[C@@H](CCCC[N+](=O)[O-])C(=O)O
InChIKey: LMSAJWJHQUHKSX-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Binding affinity to human Arg I
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 176.17, ALogP -0.15, HBA 4, HBD 2, PSA 106.46, QED 0.33
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: BIRSGZKFKXLSJQ-SQOUGZDYSA-N
Target: 6-phosphogluconolactonase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9GRG6
Assay: Binding affinity to Trypanosoma brucei 6-phospho-gluconalactonase by NMR analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 276.13, ALogP -3.38, HBA 7, HBD 7, PSA 184.98, QED 0.23
Compound (SMILES): O=C(O)Cc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: SHDUUQWYFNJIAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 11650 nM (pChEMBL 4.929999828338623)
Descriptors: MW 313.74, ALogP 3.48, HBA 2, HBD 2, PSA 70.16, QED 0.78
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: JIFCFQDXHMUPGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 579.7, ALogP 5.52, HBA 7, HBD 2, PSA 105.56, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C
InChIKey: MSYGAHOHLUJIKV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human His-tagged PDE4D catalytic domain expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cAMP or [3H]cGMP as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 289.29, ALogP 2.57, HBA 6, HBD 0, PSA 87.26, QED 0.49
Compound (SMILES): O=P(O)(O)CCCP(=O)(O)O
InChIKey: PUVMVPFLXCHEOY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase by uncompetitive binding
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 204.06, ALogP -0.27, HBA 2, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc32)c1C
InChIKey: VOASEWXFCTZRDF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.91, ALogP 3.25, HBA 7, HBD 2, PSA 99.08, QED 0.5
Compound (SMILES): O=C(O)C(=O)N(Cc1cccc(Cl)c1)Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)s1
InChIKey: VTJWHBBWMSLPBI-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 583.13, ALogP 5.52, HBA 5, HBD 2, PSA 103.78, QED 0.23
Compound (SMILES): CC[C@@H](C)C(=O)O[C@@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-JLUBRMCISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cc3ccc(C(F)(F)F)o3)cc2C1
InChIKey: LONAEEDHLGMMRS-HNNXBMFYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.42, ALogP 3.68, HBA 3, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: LKQMULLPLYLIGW-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 562.35, ALogP 4.09, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3cnn(C(C)(C)C)c3O)c2C)cc1
InChIKey: AVFXBZIGDFPGBY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32755
Assay: Inhibition of Rattus norvegicus (rat) 4-hydroxyphenylpyruvate dioxygenase assessed as formation of homogentisate by HGA dioxygenase coupling enzyme assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 442.54, ALogP 3.96, HBA 7, HBD 1, PSA 98.49, QED 0.6
Compound (SMILES): CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
InChIKey: HUXYBQXJVXOMKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 2.31, HBA 4, HBD 2, PSA 81.33, QED 0.86
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: CXQHYVUVSFXTMY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 632.66, ALogP 5.77, HBA 8, HBD 2, PSA 111.25, QED 0.15
Compound (SMILES): C[C@@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIKey: DVEYHFXOGUYFBU-JTQLQIEISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.43, ALogP 2.24, HBA 8, HBD 1, PSA 103.18, QED 0.65
Compound (SMILES): CCc1oc2cc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: VSYGXLAJQDAWCZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of C-terminal recombinant PTP1B (1 to 405 residues) (unknown origin) using pNPP as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 658.35, ALogP 4.91, HBA 7, HBD 3, PSA 156.77, QED 0.24
Compound (SMILES): O=C(O)c1ccc(O)c2ncccc12
InChIKey: JGRPKOGHYBAVMW-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): CCOc1cc(OCC)c(F)c([C@@H](Nc2ccc(C(=N)N)c(O)c2)C(=O)NS(=O)(=O)c2cccc(N)c2)c1
InChIKey: MLPXCKVDBGAVRJ-HSZRJFAPSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 545.59, ALogP 2.85, HBA 9, HBD 6, PSA 189.85, QED 0.12
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
InChIKey: KBILTEUAXWLXKP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: LanthaScreen Activity Assay: Kinase reactions were carried out at room temperature with the following components: 1× kinase reaction buffer, 5 μg/mL (40 nM) Mps1 kinase, 200 nM AF-647 E4Y substrate, and 1 μM ATP (Km,app<1 μM). After one hour a preparation of EDTA (20 mM) and Eu-PY20 Tb-labeled antibody (4 nM) in TR-FRET dilution buffer was added. The final concentration of EDTA and Eu-PY20 in the reaction mixture is 10 mM and 2 nM respectively. The reaction mixture was incubated at room temperature for 30 minutes before being read on a plate reader configured for LanthaScreen TR-FRET.
Measurement: IC50 = 342.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 466.59, ALogP 3.31, HBA 8, HBD 2, PSA 94.06, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)cs2)CC1
InChIKey: YEGCCSKZPHGALE-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 450.6, ALogP 4.3, HBA 4, HBD 3, PSA 61.36, QED 0.53