lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3cc(-c4cc[nH]n4)ccc32)cc1
InChIKey: GHYMIQFEMWWEMC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.43, ALogP 3.54, HBA 4, HBD 3, PSA 81.25, QED 0.49
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOCc1ccncc1
InChIKey: RAMHPOWCPOPESQ-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 262.27, ALogP 1.71, HBA 6, HBD 0, PSA 83.08, QED 0.45
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2c1CSCC2
InChIKey: YITPIUACWIPKHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.49, ALogP 4.56, HBA 8, HBD 1, PSA 107.51, QED 0.66
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1cccc(C)c1
InChIKey: KDMKSEDLZSIPGI-RQZCQDPDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.35, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CN(C)c1ccc(C(=O)N(Cc2ccc(C(=O)NO)cc2)C(C)(C)C(=O)NCc2ccccc2)cc1
InChIKey: GNMMNZOLEVDAAD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 488.59, ALogP 3.61, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Oc2nc3cc(F)c(F)cc3n3cnnc23)cc1
InChIKey: NGEFIQKYZDOIKO-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 497.48, ALogP 4.47, HBA 8, HBD 1, PSA 107.71, QED 0.37
Compound (SMILES): COc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccn1
InChIKey: ZLOVQLWPDDOBBX-WAIKUNEKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 567.05, ALogP 2.99, HBA 9, HBD 3, PSA 138.8, QED 0.36
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)c3nnc(-c4cccc5c4ccn5C)o3)CC2)cc1
InChIKey: CVLMNKCALXCMJE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 415.5, ALogP 3.49, HBA 6, HBD 0, PSA 67.4, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: HLFXFFLLLWVJGK-KREBNATDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by biofilm interference assay
Measurement: Kd = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 712.65, ALogP -2.5, HBA 10, HBD 8, PSA 295.3, QED 0.09
Compound (SMILES): O=C(CC(CC(=O)NCc1ccccc1)c1ccc(Cl)cc1Cl)NO
InChIKey: RDRNDOZRQYURNN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.26, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)ccc1O
InChIKey: OYIPLAHDKDNEPE-XVNBXDOJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 427.89, ALogP 3.02, HBA 4, HBD 4, PSA 103.45, QED 0.41
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)O)nn3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: ULYZOXPTGWTZKW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 487.92, ALogP 2.65, HBA 8, HBD 3, PSA 129.61, QED 0.47
Compound (SMILES): C[C@@H](O)CNC(=O)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: IYMHHGQELWDGCF-MRXNPFEDSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.48, ALogP 4.5, HBA 4, HBD 2, PSA 65.46, QED 0.57
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc([C@H](C)c2ccccc2)n1
InChIKey: VGUKTEKHFHLCSV-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.49, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1c(OC[C@@H](C)COc2ccc(C(=O)O)c(Cl)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: QAMRUFJWWNIXOZ-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 448.94, ALogP 5.77, HBA 5, HBD 2, PSA 93.06, QED 0.47
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccc(F)cc4)[C@@]2(C)C3)cc1
InChIKey: OKSBJDWRTWWCNM-AFESJLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.51, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCC(F)(F)CC3)nc(N3CCC(F)(F)CC3)c2cc1OC.O=C(O)C(F)(F)F
InChIKey: QOBRLMXVROVOTM-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 101.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 428.43, ALogP 4.12, HBA 6, HBD 0, PSA 50.72, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3c(C(C)C)nnc23)cc1
InChIKey: QDDMJURMBLDTJO-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 524, ALogP 5.66, HBA 8, HBD 1, PSA 107.71, QED 0.29
Compound (SMILES): O=C1N=C(NN2Cc3ccccc3N=C2c2ccccc2)S/C1=C/c1ccccc1
InChIKey: XQCILAPTRWINLK-RCCKNPSSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 65.63 nM (pChEMBL 7.179999828338623)
Descriptors: MW 410.5, ALogP 4.76, HBA 5, HBD 1, PSA 57.06, QED 0.63
Compound (SMILES): CC1(O)CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIKey: GEXUGPKENYAXCD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 508.04, ALogP 6.09, HBA 7, HBD 2, PSA 66.85, QED 0.34
Compound (SMILES): COc1ccc(C)cc1-c1nc(C)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[nH]1
InChIKey: NLQQVCNZVHZKAD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.53, ALogP 4.83, HBA 4, HBD 1, PSA 72.05, QED 0.68
Compound (SMILES): CC(C)C(C(=O)NC1CCN(S(C)(=O)=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: FQZOQFZJWVWQME-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.61, ALogP 3.61, HBA 4, HBD 2, PSA 99.34, QED 0.54
Compound (SMILES): CCC(C)NC(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WFUIXHLNJVJPQY-BIKAOLTESA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to MMSET (973 to 1203 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 by ITC analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.5, ALogP -0.63, HBA 11, HBD 6, PSA 194.66, QED 0.28
Compound (SMILES): CN(C)c1ncc(I)c(-c2cnn3ncccc23)n1
InChIKey: UHCYHIJCJMPYSP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 366.17, ALogP 1.86, HBA 6, HBD 0, PSA 59.21, QED 0.65
Compound (SMILES): O=C(c1ccc(Sc2cccc(OC(F)(F)F)c2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: XUIUHJOWKQIHBN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 519.52, ALogP 6.32, HBA 5, HBD 1, PSA 66.84, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1cc(C)cc(C(=O)O)c1
InChIKey: HHWKACYDEUTABY-UIEKRSGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 675.85, ALogP 2.51, HBA 9, HBD 8, PSA 220.18, QED 0.1
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UAOJABQTKZYSHG-AIQXTLEGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 802.72, ALogP 0.39, HBA 7, HBD 10, PSA 263.2, QED 0.03
Compound (SMILES): COc1cc2c(N3CCN(C(=O)c4cccc(F)c4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: CLPSNYJVSHPTIP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 536.65, ALogP 3.67, HBA 8, HBD 0, PSA 74.27, QED 0.38
Compound (SMILES): COCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: CXGKBNKHRCBMSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase L100I mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.47, ALogP 5.65, HBA 7, HBD 1, PSA 97.86, QED 0.35
Compound (SMILES): Cc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(C)cc(O)cc2O)cc1.[Br-]
InChIKey: JZRKJOREKKZNTD-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol as substrate preincubated for 2 mins followed by substrate addition by UV-Vis spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.65, ALogP 6.54, HBA 4, HBD 2, PSA 70.64, QED 0.17
Compound (SMILES): Cc1c(CCN2CC3(CCN(c4nccn5ccnc45)CC3)NC2=O)c(=O)oc2cc(OCC(C)c3ccccc3)ccc12
InChIKey: CCKUVBBQUSQHOB-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 592.7, ALogP 4.93, HBA 8, HBD 1, PSA 105.21, QED 0.25
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: BQQPGJQMRMUCFZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.52, ALogP 2.94, HBA 9, HBD 2, PSA 113.45, QED 0.48
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CC[C@@H](F)[C@@H]2Cc2ccccc2)[nH]1
InChIKey: NZIMJPCYKSLDOJ-MSOLQXFVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 357.43, ALogP 2.37, HBA 4, HBD 1, PSA 48.57, QED 0.91
Compound (SMILES): Cc1[nH]c(C(=O)N(c2nc3ccc(C(=O)O)cc3s2)C(C)C)c(Cl)c1Cl
InChIKey: VIVDPWOYADDJAN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 412.3, ALogP 4.99, HBA 4, HBD 2, PSA 86.29, QED 0.63
Compound (SMILES): COc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: KNSDKKULYXMREW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.45, ALogP 1.8, HBA 7, HBD 2, PSA 105.95, QED 0.75
Compound (SMILES): COc1cccc(-c2nnc(SSc3nnc(-c4cccc(OC)c4)[nH]3)[nH]2)c1
InChIKey: HGQNMSOZDGNPKX-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 584.95 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.5, ALogP 4.07, HBA 8, HBD 2, PSA 101.6, QED 0.44
Compound (SMILES): CC1(F)CN(c2nccc(-c3cnn4ncccc34)n2)C1
InChIKey: GFJUOOCHDYUHCJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 284.3, ALogP 1.73, HBA 6, HBD 0, PSA 59.21, QED 0.72
Compound (SMILES): O=S(=O)(CC1CCCC1)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
InChIKey: RMFRXMYBYCUYFU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.54, ALogP 4.2, HBA 5, HBD 1, PSA 75.19, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc(CNc3ccc(C(=O)NO)cc3)n(-c3ccccc3)n2)cc1
InChIKey: LLYCUYLVFISFSX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 223.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 399.45, ALogP 3.97, HBA 6, HBD 3, PSA 92.07, QED 0.34
Compound (SMILES): CC(C)CCCN1C(=N)N([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C[C@H]1[C@@H](C)O
InChIKey: RYHHZOHHLGFDBC-GDMSQXPWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 531.83, ALogP 4.35, HBA 4, HBD 4, PSA 92.92, QED 0.3
Compound (SMILES): CC(Oc1ccc2c(c1)N(CCc1ccc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)cc1)CCO2)C(F)(F)F
InChIKey: QXJJZPBASLTISC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 562.61, ALogP 5.04, HBA 6, HBD 1, PSA 84.94, QED 0.39
Compound (SMILES): O=C(CCCCCONC(=O)c1ccc2ccccc2n1)NO
InChIKey: BCYYHAWIHKEKFQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal GST-fusion tagged HDAC2 expressed in baculovirus infected insect cells using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 317.35, ALogP 1.96, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CCCCNc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: NBIOGGWEVWYBFI-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 504.68, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.43
Compound (SMILES): O=C(NC[C@@H](O)CF)c1cccc2c1CCN2c1cc(Cc2ccc3occc3c2)ccn1
InChIKey: LIXIVUDDNQRTCC-FQEVSTJZSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.49, ALogP 4.17, HBA 5, HBD 2, PSA 78.6, QED 0.45
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(N[C@H]3CC[C@H](N)CC3)c2)ncc1C(F)(F)F
InChIKey: YDVWTCPBOQWSCS-XYPYZODXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.42, ALogP 3.23, HBA 8, HBD 4, PSA 124.57, QED 0.6
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](OC)CC2)n([C@@H](CO)c2ccccc2)n1
InChIKey: SBUMKVHLQAZKMK-BXWFABGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.48, ALogP 1.51, HBA 6, HBD 3, PSA 105.48, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1C1CCNC1
InChIKey: WNILBSDGWPWQSU-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 551.69, ALogP 4.16, HBA 5, HBD 3, PSA 103.43, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2CCN3Cc2ccccc2)C1
InChIKey: DVIJBQYVTIZOAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 465.64, ALogP 4.86, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(C(F)(F)F)nc2)n3C)C1
InChIKey: LCAMWSYZLZOTEU-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 419.41, ALogP 2.87, HBA 7, HBD 1, PSA 88.83, QED 0.7
Compound (SMILES): O=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2cccc(Cl)c2)n1
InChIKey: YXUHLIOHHAIAQS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 395.67, ALogP 5.52, HBA 3, HBD 1, PSA 55.12, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccccc3OC)o1)CC2
InChIKey: CKQMSSUMVWQLMZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 393.44, ALogP 4.17, HBA 5, HBD 0, PSA 61.14, QED 0.65
Compound (SMILES): Cc1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: TUZBUPDGVWNVJX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.72, ALogP 3.93, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCc1cccc(CC)c1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: HKMLHQAJUHMDAH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 517.09, ALogP 7.56, HBA 5, HBD 0, PSA 51.96, QED 0.27
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C(=O)OC)[C@H]2Cc1c[nH]c2ccccc12
InChIKey: GVVCNCGISRDSJX-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 394.47, ALogP 4.48, HBA 4, HBD 1, PSA 63.79, QED 0.69
Compound (SMILES): Cc1cc(-c2nc3c(s2)CCCC3)c2ncn(C)c(=O)c2c1
InChIKey: KJDIBANYLSOXJO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 311.41, ALogP 3.24, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3cccc(Cl)c3F)cc2c1
InChIKey: XFTFNEJKQLOOCK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 317.75, ALogP 4.64, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OCCCC(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: XESGVNRXVFMDQD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 602.66, ALogP 7.61, HBA 7, HBD 1, PSA 104.43, QED 0.11
Compound (SMILES): NC(=O)C1CN(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2O1
InChIKey: SJEUMHCJTFUQLY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 313.31, ALogP 1.85, HBA 5, HBD 1, PSA 98.7, QED 0.69
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: HXIJRRHSUDWRPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 413.49, ALogP 4.04, HBA 8, HBD 0, PSA 77.28, QED 0.43
Compound (SMILES): Cc1c(COc2ccc(Cl)cc2Cl)cccc1C(=O)O
InChIKey: DYPQDNPTUWXVHI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.16, ALogP 4.58, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccccn3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: GEACXKRVVUPMHJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 476.98, ALogP 4.77, HBA 6, HBD 1, PSA 98.49, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIKey: MMBIBRVQSWUFDI-IWPPFLRJSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 397.48, ALogP 2.84, HBA 6, HBD 2, PSA 83.92, QED 0.83
Compound (SMILES): CCCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2cnccn2)CC1
InChIKey: DFMYDUBUZCTXJZ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 365.46, ALogP 1.69, HBA 6, HBD 1, PSA 101.07, QED 0.84
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: OUNWKMVWDHVXRC-HRNNMHKYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 517.72, ALogP 6.14, HBA 6, HBD 2, PSA 83.28, QED 0.39
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)NCC#N)cc3s2)c(Cl)c1Cl
InChIKey: IIGBANOVZFEHJC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.27, ALogP 3.75, HBA 5, HBD 3, PSA 110.67, QED 0.57
Compound (SMILES): COCc1cc2cc(C)cc(-c3nn4ccnc4s3)c2o1
InChIKey: HEZFBRXFSGVWMR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 299.36, ALogP 3.66, HBA 6, HBD 0, PSA 52.56, QED 0.58
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)Nc4cccc5cccnc45)CC[C@]3(C)CC[C@]12C
InChIKey: YMFJLBYTNNKIKG-XJNOSGGDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 634.82, ALogP 8.34, HBA 6, HBD 2, PSA 105.59, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(CO[C@H]3C[C@@H](N=C=S)C3)on2)cc1
InChIKey: JJHNWOPOZPHZPC-XBXGTLAGSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 316.38, ALogP 3.5, HBA 6, HBD 0, PSA 56.85, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: SMYVVJLREYNLQH-ACTFIFLWSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 261.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.54, ALogP 0.55, HBA 6, HBD 2, PSA 117.34, QED 0.59
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCN2C4CCC2c2cc(ccc24)-c2cnc1[nH]2)CC3
InChIKey: ZRNGPLNAAMNQKM-NLBIUBODSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 557.78, ALogP 6.25, HBA 5, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(Cc3cccc(Br)c3)o2)C[C@@H]1O
InChIKey: ZHYGWRCVOBRNRJ-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.42, ALogP 2.43, HBA 9, HBD 3, PSA 157.64, QED 0.34
Compound (SMILES): Cc1cnc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: CBTXNDXNHJRLKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.43, ALogP 2.61, HBA 5, HBD 1, PSA 76.49, QED 0.91
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3Cl)n1)CN(C)CC2
InChIKey: XWAWQRWYMRJBSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 438.92, ALogP 3.71, HBA 7, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): Cn1c(SCCCCCC(=O)Nc2ccccc2N)nnc1-c1ccncc1
InChIKey: ZTUDEIWRPCQIEU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 40180 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.52, ALogP 3.75, HBA 7, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): O=C(Nc1cc2c(cn1)[nH]c1cc(-c3cccnc3)ccc12)C1CC1
InChIKey: ZQVFCYHBYNYFIV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 4.13, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C(NC[C@@H](F)CO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(Cl)c2)ccn1
InChIKey: FLSHHSZKGRQXQP-LJQANCHMSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 457.91, ALogP 4.22, HBA 4, HBD 2, PSA 65.46, QED 0.56
Compound (SMILES): CCCCCCC[C@@H]1NC(=O)[C@@H]2CSCCCSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)NCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N2
InChIKey: GMYHLYYDPRAGER-XVPUUEGOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to recombinant human KRAS G12D mutant incubated for 0.5 hrs by ELISA
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1333.62
Compound (SMILES): C[C@H]1C[C@]2(O)O[C@@]1(C)C=C1CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]12
InChIKey: TUEHRHZAFVMRFF-INAMJSSCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 304.47, ALogP 4.67, HBA 2, HBD 1, PSA 29.46, QED 0.66
Compound (SMILES): CCCNc1cc(-c2ccc3c(c2)c(C)cn3CCCN(C)C)nc(S(C)(=O)=O)n1
InChIKey: XZPWSRZYECJXHD-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 429.59, ALogP 3.58, HBA 7, HBD 1, PSA 80.12, QED 0.52
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: XHBAUSPPWDKTQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.58, ALogP 3.99, HBA 3, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): CCN1CCN(c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: DPYNGTQCAJQNSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 6173 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.52, ALogP 0.43, HBA 10, HBD 1, PSA 132.36, QED 0.55
Compound (SMILES): CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)c1c[nH]c(C(N)=O)c1
InChIKey: BQMQLZXJTNCVAW-ISKFKSNPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.57, ALogP 1.64, HBA 4, HBD 5, PSA 153.18, QED 0.26
Compound (SMILES): CC(Oc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(C(F)(F)F)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-])C1CCOCC1
InChIKey: WTSXVWLDSXWNTC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 917.02, ALogP 9.38, HBA 11, HBD 2, PSA 169.23, QED 0.09
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2F)c2c(N)ncnc21
InChIKey: MGUCSMZMGMTIOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 570.6, ALogP 5, HBA 8, HBD 2, PSA 117.06, QED 0.3
Compound (SMILES): NC(=O)c1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
InChIKey: CPIXJBLUTUTAEN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.43, ALogP 3.27, HBA 4, HBD 3, PSA 117.94, QED 0.47
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: PAOCICWCXYFBRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.33, ALogP 5.5, HBA 2, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): C[C@@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1ccccc1
InChIKey: RVYQNGRWJSISOS-QMRFKDRMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS, 5% glycerol) containing hADAMTS-5 (0.5 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at Room Temperature (Excitation 485 nm, emission 530).
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 370.45, ALogP 1.49, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1cccc(F)c1
InChIKey: KQURLKTUDRWBJF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 446.43, ALogP 4.77, HBA 5, HBD 2, PSA 97.75, QED 0.42
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccc(Cl)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: TWOUPYQXZCJKOP-BWBFMJMBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 541.77, ALogP -0.18, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): CC(C)C1OC(=O)N(C2CC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: FAHNZDGABWTKJF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 4725 nM (pChEMBL 5.329999923706055)
Descriptors: MW 376.36, ALogP 4.02, HBA 6, HBD 2, PSA 87.58, QED 0.78
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(C(F)(F)F)nc(OCCO)c2C)nnc1-c1cn(C)nc1C(F)(F)F
InChIKey: HCFGOGOVSUWZQW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 533.43, ALogP 3.62, HBA 8, HBD 3, PSA 127.08, QED 0.4
Compound (SMILES): Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1cc(-c2ccccn2)c(C)s1
InChIKey: LPCZOMPPQPNCTF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of full length human PXR expressed in human HepG2 cells co-expressing luciferase of CYP3A4 promoter transcription assessed as increase of luciferase activity preincubated for 24 hrs followed by addition of luciferase substrate and measured by hPXR Gene reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.6, ALogP 6.41, HBA 6, HBD 1, PSA 68.01, QED 0.29
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5ocnc5c4)n3)cc2oc1=O
InChIKey: RGGNBGPNKXIKCZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 483.48, ALogP 4.17, HBA 10, HBD 1, PSA 123.59, QED 0.29
Compound (SMILES): COc1cc2c(NCc3ccc(-c4ccc(C(=O)NO)cc4)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: BWJYHTLDDPXNLS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 606.72, ALogP 7.07, HBA 8, HBD 3, PSA 109.09, QED 0.08
Compound (SMILES): O=C(NC1CCN(Cc2cccc(Br)c2)CC1)c1cc2cc([N+](=O)[O-])c(O)c(O)c2oc1=O
InChIKey: VCUBRKDDUIILMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.32, ALogP 3.27, HBA 8, HBD 3, PSA 146.15, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)C(C)C)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: MORBCDXMQHJDBS-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 404.43, ALogP 2.64, HBA 6, HBD 3, PSA 120.32, QED 0.64