lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc2c(OCCCCNC(=N)N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1OCCCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1OCCCCNC(=N)N)C2.Cl.Cl.Cl.Cl
InChIKey: FWPHQNSLJDXGMD-UHFFFAOYSA-N
Target: Toll-like receptor 4/MD-2/CD14 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08571
Assay: Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling preincubated for 30 mins followed by LPS stimulation measured after overnight incubation by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1101.58
Compound (SMILES): CN1Cc2cc(-c3ncc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIKey: ACEHDIHDHPOJNX-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 498.54, ALogP 4.54, HBA 6, HBD 1, PSA 92.26, QED 0.44
Compound (SMILES): COc1ccc(N2C(=O)C3CN(C)C4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIKey: KDAWBOVUSUFITH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 390.4, ALogP 1.56, HBA 6, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): COC(=O)CCCCCCC(=O)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: HXRVDWPBUXNKMR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 604.76, ALogP 4.55, HBA 10, HBD 1, PSA 125.79, QED 0.23
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1
InChIKey: DMNINFHJFPFPIZ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 494.48, ALogP 4.29, HBA 7, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: UAUYZMMVMZJHKB-RUZDIDTESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled lingand from human N-terminal 6x polyHis-tagged RORgammat LBD (261 to 494 residues) expressed in Escherichia coli BL21 after 20 mins by TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 482.55, ALogP 4.38, HBA 4, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: QUIWHXQETADMGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.52, ALogP 4.35, HBA 6, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIKey: XTGLAQYHMSHHIW-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.45, ALogP 2.12, HBA 6, HBD 1, PSA 70.69, QED 0.89
Compound (SMILES): CC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: XTJBTJMEXZEGIF-XIKOKIGWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: AlphaScreen Assay: The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. Biochem. 2003, 314, 260-265), with the following modifications: Typically 3 or 4 nM ADAMTS-4 or 2.1 nM ADAMTS-5 is incubated with 80 nM 43-mer peptide substrate+/- inhibitors (1% final DMSO concentration) for 3 hours at room temperature in a white non-binding surface 96 well plate (Corning 3990). Inhibitors are serially diluted 3-fold and tested at final starting concentrations of up to approximately 100 uM. The assay is then quenched with a cocktail containing EDTA (62.5 mM), 50 mM Tris(hydroxymethyl)aminomethane (Tris), (pH 7.5), 10 mM calcium chloride, 100 mM sodium chloride, 0.2% Brij 35 (main component of polyoxyethylene (23) lauryl ether), 0.1% Bovine Serum Albumin (BSA), BC3 monoclonal antibody hybridoma supernatant (1:2000 final dilution), streptavidin conjugated donor beads and anti-mouse IgG conjugated acceptor beads.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.4, ALogP 2.38, HBA 3, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2cccc(C(F)(F)F)c2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: UBUINLZAVPGKNX-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 629.99, ALogP 6.11, HBA 7, HBD 3, PSA 113.6, QED 0.28
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4ccc(F)cn4)c23)no1
InChIKey: MJSATGHBUPFMQD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.36, ALogP 2.5, HBA 8, HBD 2, PSA 107.68, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2cc(N)cc3ncnn23)cc1
InChIKey: ZKHPNASIRYLBNH-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 235.25, ALogP 1.85, HBA 5, HBD 1, PSA 80, QED 0.7
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(C(F)(F)F)ncc23)cc1F
InChIKey: PYVHWBPRXXCCKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 314.22, ALogP 4, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1C#N
InChIKey: ILEUVDWYQJSKJA-ABAIWWIYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 366.38, ALogP 1.71, HBA 8, HBD 2, PSA 138.98, QED 0.82
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1[N+](=O)[O-])[C@H]1CCNC1
InChIKey: WORXBYMTUUTCOI-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 409.4, ALogP 1.19, HBA 7, HBD 3, PSA 139.13, QED 0.43
Compound (SMILES): O=C(NC12CCC(C(=O)O)(CC1)CC2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: GFHXXZFENCYUAR-KIPSGEISSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 614.54, ALogP 6.07, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: DIDFJEDPZQLIJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 447.6, ALogP 6.19, HBA 5, HBD 1, PSA 49.77, QED 0.23
Compound (SMILES): c1ccc(N2CCN(CCCN3c4ccccc4Sc4ccccc43)CC2)cc1
InChIKey: TXNYNDRBZGKOBC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.58, ALogP 5.5, HBA 4, HBD 0, PSA 9.72, QED 0.56
Compound (SMILES): COc1cc(=O)n(C)nc1-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
InChIKey: FGHFGGPXZCJQNL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 401.44, ALogP 2.62, HBA 7, HBD 1, PSA 99.52, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NCc1cccc(-c2cccs2)c1
InChIKey: LIBCJKPMHVGRLL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 578.7, ALogP 7.35, HBA 5, HBD 2, PSA 47.61, QED 0.23
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccc(Br)cc3)c2C(=O)O)CO1
InChIKey: OMEPRGYJHMWZNI-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.38, ALogP 4.19, HBA 5, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3C)C=C1C(N)=O)C2
InChIKey: ZPTWYAMVKNUYLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.52, ALogP 3.77, HBA 5, HBD 1, PSA 81.86, QED 0.72
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1cccc(F)c1
InChIKey: QJTLYJXTHUXHBF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 284.33, ALogP 2.44, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): CCCCCCOCC#CCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: AXSRNTFPRJTIJN-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 543.55, ALogP 3.08, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: LKIHTCVFROKIHC-DRODSASKSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1100.42
Compound (SMILES): Cc1nccnc1OCCC1CCOC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)cc4)cc3)CC2)C1.Cl.Cl
InChIKey: SOPDSMVHHJYLBM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 559.71, ALogP 5.61, HBA 7, HBD 1, PSA 94.01, QED 0.31
Compound (SMILES): CCCCC(O)(c1cncnc1Nc1ccc(F)cc1)C1CCN(S(C)(=O)=O)CC1
InChIKey: CFTMPALTDMJTEX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 436.55, ALogP 3.41, HBA 6, HBD 2, PSA 95.42, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(-c5ccccc5)nc4-c4ccc(F)cc4)c23)c1
InChIKey: KWUKSDIUXPBEQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 499.55, ALogP 7.22, HBA 3, HBD 3, PSA 86.46, QED 0.21
Compound (SMILES): CCc1nc(N)cc(C)c1-c1cccc2cc[nH]c12
InChIKey: DQMCHPXRFCGOSS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 251.33, ALogP 3.68, HBA 2, HBD 2, PSA 54.7, QED 0.73
Compound (SMILES): Cc1ccc(OCC2CN(C(=S)SSC(=S)N3CCCOC(COc4ccc(C)cc4)C3)CCCO2)cc1
InChIKey: PSMXFZDSXZLTJD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.87, ALogP 5.89, HBA 8, HBD 0, PSA 43.4, QED 0.3
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(F)cc5)C4)c3)nc2n(CCC)c1=O
InChIKey: BNVPJQDWXNJTPL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 493.54, ALogP 2.76, HBA 8, HBD 1, PSA 110.81, QED 0.41
Compound (SMILES): CNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: ZMHXVAQNZDUNOG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 429.91, ALogP 4.27, HBA 4, HBD 2, PSA 63.13, QED 0.48
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccccc3[N+](=O)[O-])n2)c1
InChIKey: NLOHMGLKEDWSDR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.41, ALogP 3.89, HBA 8, HBD 2, PSA 137.1, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCOC2)cc1F
InChIKey: CUKXCYUCHNHBBC-SNVBAGLBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.9, ALogP 3.57, HBA 6, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CCCCCCCC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: OVONKBKXQANZTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 329.4, ALogP 4, HBA 4, HBD 3, PSA 90.39, QED 0.5
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1C(F)(F)F
InChIKey: LVWLTSURGUEURL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.32, ALogP 4.61, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(CC3CCNCC3)c2n1
InChIKey: HAJKKQIGRJNJJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 453.11, ALogP 3.05, HBA 4, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)N/C(=N\C#N)NC1c1ccoc1
InChIKey: HAOTYDFJQFTPPW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes after 30 mins
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 274.28, ALogP 1.19, HBA 5, HBD 2, PSA 99.65, QED 0.63
Compound (SMILES): O=C(NCCCCN1Cc2cccc3cccc(c23)C1)c1ccc2ccccc2c1
InChIKey: ROHZXLLVAQCBEV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.52, ALogP 5.52, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CCN(Cc1cccs1)C(=O)c1cc2cc(C)ccc2[nH]1
InChIKey: XNYMKKMAWDKFGP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.41, ALogP 4.2, HBA 2, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): O=C(NCc1ccncc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: KQPKDNXDYQPRCJ-FPOVZHCZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 463.51, ALogP 3.65, HBA 6, HBD 2, PSA 81.71, QED 0.56
Compound (SMILES): CCCCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: ASMPCPCDXIODEP-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 504.68, ALogP 6.68, HBA 6, HBD 2, PSA 92.15, QED 0.27
Compound (SMILES): CCN1Cc2nc3ccc(C#N)cc3c(NCc3ccc(OC)c(Cl)c3)c2C1=O
InChIKey: CXMJWJJNVWXSJV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 406.87, ALogP 4.36, HBA 5, HBD 1, PSA 78.25, QED 0.68
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccc(F)cc2)OC1=O
InChIKey: HHZCHFPXOMLTJW-HJPURHCSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 459.36, ALogP 6.33, HBA 3, HBD 0, PSA 53.33, QED 0.53
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2cnc3cc(Cl)ccc3c2N2CCC(CO)CC2)c1
InChIKey: HKZHVRDHFXEJHG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from mGluR5 (unknown origin) measured after 60 mins
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.93, ALogP 3.94, HBA 6, HBD 1, PSA 94.29, QED 0.63
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccsc4)c(F)cc3C)cc1OC2
InChIKey: YYVYLQDOOYRDTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 516.55, ALogP 6.1, HBA 7, HBD 2, PSA 93.73, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(OC)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: FPSJNQAUAPWSQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 621.69, ALogP 4.96, HBA 8, HBD 3, PSA 131, QED 0.23
Compound (SMILES): CCN(Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O)Cc1ccccc1N(C)C
InChIKey: CIXOQJMFWVATNE-MUXKCCDJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 488.58, ALogP 5.11, HBA 7, HBD 1, PSA 71.47, QED 0.42
Compound (SMILES): C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](O)[C@@](C)(O)[C@H]3O)c21
InChIKey: OMDANBMKOUVKAG-WZNMFJNZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 508.52, ALogP 3.4, HBA 9, HBD 4, PSA 138.82, QED 0.24
Compound (SMILES): O=C(Cn1c(-c2nccs2)cc2ccccc21)NCc1ccccn1
InChIKey: DTRNDCUFERMFCI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 348.43, ALogP 3.48, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(F)cc3)n12
InChIKey: WUYMEQRUUQGMFZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 240.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 352.37, ALogP 3.12, HBA 7, HBD 0, PSA 70.13, QED 0.55
Compound (SMILES): CCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC)cc1
InChIKey: YTTWZMMUOYNEQY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.38, ALogP 2.71, HBA 4, HBD 2, PSA 83.56, QED 0.9
Compound (SMILES): NC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: OZNZDDRIRCWDJE-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 22530 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.46, ALogP 1.79, HBA 5, HBD 3, PSA 125.09, QED 0.35
Compound (SMILES): COc1ccccc1CNC1CCc2c(sc3ncn(Cc4ccc5ccccc5c4)c(=O)c23)C1
InChIKey: USKWJKMRGGZLSV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 481.62, ALogP 5.32, HBA 6, HBD 1, PSA 56.15, QED 0.36
Compound (SMILES): S=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IOUMFXYNKGJRCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 133.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 519.26, ALogP 7.25, HBA 4, HBD 3, PSA 61.87, QED 0.25
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cc(-c4ccccc4)no2)C3=O)ccc2c1COC2=O
InChIKey: RWPWIJKKWCFKJJ-DEOSSOPVSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 487.56, ALogP 3.87, HBA 7, HBD 1, PSA 96.11, QED 0.55
Compound (SMILES): CCn1c(C(=O)N(CCC#N)CCC#N)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: ACZGFJFGYLCXSH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.75, ALogP 6.51, HBA 6, HBD 1, PSA 102.28, QED 0.26
Compound (SMILES): COC(=O)C1=C(Nc2ccncc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: KVPDHFDQTRSNFW-ZROIWOOFSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 362.35, ALogP 2.39, HBA 7, HBD 2, PSA 106.2, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: VFMLNPCULIIUGW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 324.42, ALogP 3.27, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): CCCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: ASMAZLYZICSVTK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 426.63, ALogP 6.57, HBA 5, HBD 1, PSA 61.97, QED 0.27
Compound (SMILES): CCCCCc1nc2ccc(OCC(N)=O)cc2c(-c2ccccc2)c1CN
InChIKey: IXJFUSUUTSDHSM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 377.49, ALogP 3.96, HBA 4, HBD 2, PSA 91.23, QED 0.55
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCCC2)c(=O)c2cc(Cl)ccc12
InChIKey: YLUNZONQAXVOSD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 423.9, ALogP 3.76, HBA 6, HBD 0, PSA 64.43, QED 0.49
Compound (SMILES): Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
InChIKey: WXJJMJBXWVJLTL-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 242.27, ALogP 3.77, HBA 3, HBD 0, PSA 43.35, QED 0.56
Compound (SMILES): c1ccc(-n2nccc2-c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1
InChIKey: VVQZMIKHELEROZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 480.62, ALogP 5.45, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2cccc(F)c2)CC1
InChIKey: HGJIZBYDINSKQU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.45, ALogP 2.06, HBA 6, HBD 2, PSA 95.42, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: YRWTURPBKJMNJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 421.5, ALogP 1.42, HBA 5, HBD 3, PSA 107.77, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: RYXFMHAZXASROP-FVMQRRFMSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1042.39
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(S(N)(=O)=O)cc2)C1)c1cccc2ccccc12
InChIKey: VHEBWOMRMBCZCG-AEFFLSMTSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.53, ALogP 3.42, HBA 4, HBD 2, PSA 75.43, QED 0.69
Compound (SMILES): COc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NC1CCc2ccccc21)C3
InChIKey: PSJADNCFUGFBRC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 457.6, ALogP 4.65, HBA 6, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): Cn1c(=O)sc2cc(N)ccc21
InChIKey: STDGBEKVJJKVNB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 180.23, ALogP 1.18, HBA 4, HBD 1, PSA 48.02, QED 0.62
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(F)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](F)C3)CCC[C@@H]21
InChIKey: HCXWLNBKXOVFKI-LDBRAYGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 455.93, ALogP 3.27, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cc1[nH]c(C(N)=O)cc1-c1ccncc1
InChIKey: AVXCUBXPESXCQR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 201.23, ALogP 1.48, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1
InChIKey: GTQBHNFCIHILQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 314.34, ALogP 4.6, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C(=O)CC(C)C)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: OIALVHZBMOSPJD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 544.67, ALogP 2.6, HBA 7, HBD 2, PSA 129.14, QED 0.39
Compound (SMILES): Fc1ccc(Cn2cc(CNc3c4c(nc5ccc(Cl)cc35)CCCC4)nn2)cc1
InChIKey: BHHZBKOZJIYTDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 421.91, ALogP 5.16, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)CC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSCC(=O)N2
InChIKey: PDOMANRRVZTXHU-DZCXQCEKSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GST-tagged GRB7-SH2 domain (415 to 594 residues) expressed in Escherichia coli BL21(DE3) pLys after 60 to 80 secs in presence of 50 mM phosphate buffer by SPR assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1125.18
Compound (SMILES): COC(=O)CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: MINYCOUUSMPSIG-SXWKCWPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 468.43, ALogP 3.24, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12
InChIKey: FNVRQJZWEFVUOH-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 3.03, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): CCC(NC(=O)c1cc(F)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: IADBLMLHTCHVGC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 412.39, ALogP 4.73, HBA 4, HBD 2, PSA 88.52, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccccc4OC)ccc2C)C3)ccc1C
InChIKey: VHUOKWVZXDPZPP-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 577.65, ALogP 5.8, HBA 7, HBD 3, PSA 128.79, QED 0.23
Compound (SMILES): FC(F)(F)c1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: IUFRFIKJXLLGHM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 859.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 538.67, ALogP 3.16, HBA 10, HBD 5, PSA 116.64, QED 0.23
Compound (SMILES): COc1cc2c(cc1-c1cnn(C)c1)CCCN2c1nn([C@H]2CCOC2)c2c1CN(C(C)=O)CC2
InChIKey: CFPOFCVHWUBDFT-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 476.58, ALogP 3.24, HBA 8, HBD 0, PSA 77.65, QED 0.58
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(S(C)(=O)=O)cc2)[C@@H](N(C)C)C1
InChIKey: NLDUIPOKJBPSQV-CTNGQTDRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 390.52, ALogP 3.07, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COCC(NC(=O)N1CC(=O)Nc2cc(C3CC3)cnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: VBLTXKIYSKSANS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 450.42, ALogP 3.71, HBA 5, HBD 2, PSA 92.79, QED 0.7
Compound (SMILES): Cc1ccc2c(C3CC(=O)NC3=O)c[nH]c2c1
InChIKey: CCSCNRCNVRRINB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 228.25, ALogP 1.61, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): S=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)Nc1ncc(Cl)s1
InChIKey: QSOAFXAKXAVTQH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.38, ALogP 5.95, HBA 6, HBD 3, PSA 74.76, QED 0.33
Compound (SMILES): CCCCCCCCc1ccc(CNCCCC(=O)O)cc1
InChIKey: WVFWUFRQHIHEHH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO cell membranes
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 305.46, ALogP 4.54, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Cc1cs/c(=N\C2CCCCC2)n1/N=C/c1cc(O)c(O)c(O)c1
InChIKey: BKHGWSRXPKXSQY-LDRVEFRDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-BID BH3 peptide binding to recombinant GST-tagged N-terminal/C-terminal truncated Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 5 mins by fluorescence polarization assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 347.44, ALogP 3.09, HBA 7, HBD 3, PSA 90.34, QED 0.59
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: LCWXTWXQACZEKA-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 556.66, ALogP 3.89, HBA 5, HBD 2, PSA 108.05, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)NC[C@]2(O)CO[C@H](CNC(=O)c3ccccc3Cl)[C@H]2O)cc1
InChIKey: CFKZQPHVPVTSEQ-OPYAIIAOSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 79700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 418.88, ALogP 1.3, HBA 5, HBD 4, PSA 107.89, QED 0.57
Compound (SMILES): O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: TURZYRGEJPLUDI-BGBDWYERSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 602.53, ALogP 5.79, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): COCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@H]2C[C@H]3OC(C)(C)OC[C@]34[C@@H]3[C@@H](CC[C@]4(O)C2)[C@@]2(O)CC[C@H](C(O)c4cn(Cc5ccc(F)cc5)nn4)[C@@]2(C)C[C@H]3OCOC)O[C@H]1C
InChIKey: QKIGKDWTIIZXBI-JEKCQUITSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 876.03, ALogP 4.37, HBA 16, HBD 3, PSA 183.7, QED 0.2
Compound (SMILES): O=C(Nc1ncc(Cl)s1)C(CC1CCOCC1)n1ncc2ccc(S(=O)(=O)C3CC3)cc21
InChIKey: VAMVPDUYFAYBLF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.03, ALogP 4.08, HBA 8, HBD 1, PSA 103.18, QED 0.53
Compound (SMILES): CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(C)ccc2C1=O.[Br-]
InChIKey: BVPKDGIKEZTIBZ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 3815 nM (pChEMBL 5.420000076293945)
Descriptors: MW 384.5, ALogP 4.44, HBA 2, HBD 0, PSA 38.02, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3cccc(Cl)c3)nn1)CC2
InChIKey: PJKSFPWVOULIEI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 22820 nM (pChEMBL 4.639999866485596)
Descriptors: MW 548.04, ALogP 4.84, HBA 8, HBD 1, PSA 90.74, QED 0.3