lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccc(F)cc2)on1
InChIKey: CLKIYKLNZSHXSS-JVWAILMASA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.75, ALogP 5.33, HBA 6, HBD 1, PSA 91.28, QED 0.25
Compound (SMILES): Cc1cc(=O)n(C)nc1N1CCC2(CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)C1=O
InChIKey: OTPKPZNHJKFHHF-FQEVSTJZSA-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 466.54, ALogP 1.62, HBA 8, HBD 1, PSA 104.97, QED 0.68
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)F)cc2)n1
InChIKey: KLPJBSUBJNVPFZ-YGRLFVJLSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 377.35, ALogP 2.43, HBA 7, HBD 2, PSA 115.19, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(F)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: AALXHEPRLHLNCZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 617.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 493.32, ALogP 5.39, HBA 7, HBD 2, PSA 94.6, QED 0.39
Compound (SMILES): CN(C)Cc1cn(Cc2ccc(/C=C/C(=O)NO)cc2)c2ccccc12
InChIKey: VIXAJOMLPJWKPN-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.43, ALogP 3.27, HBA 4, HBD 2, PSA 57.5, QED 0.41
Compound (SMILES): CCOc1ccc(F)c2c1B(O)O[C@@H]2CN
InChIKey: DMAVCLMJKGWOIF-MRVPVSSYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 225.03
Compound (SMILES): N=C(NCCCOc1ccc(F)cc1)NCCCOc1ccc(F)cc1
InChIKey: BXCVIIKEIHXJKJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [125I]-IPAG from sigma1 in human MDA-MB-468 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.41, ALogP 3.32, HBA 3, HBD 3, PSA 66.37, QED 0.34
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1F
InChIKey: HWZREYUQBINYFF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal STS assessed as formation of E1 preincubated for 30 mins followed by addition of E1S as substrate measured after 20 mins by ELISA
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 429.4, ALogP 3.35, HBA 6, HBD 2, PSA 106.69, QED 0.61
Compound (SMILES): CCCCCc1ccc(/C=C/C(=O)Nc2cccc3c(=O)cc(-n4cnnn4)oc23)cc1
InChIKey: UZYOEXTZSUWONH-BUHFOSPRSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]ICI from cysteinyl leukotriene receptor 1 in Hartley guinea pig lung membrane after 30 mins by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.48, ALogP 4.15, HBA 7, HBD 1, PSA 102.91, QED 0.33
Compound (SMILES): COC(OC)C1=C[C@@]2(CC=C(C)C)C(=O)O[C@H]2C1
InChIKey: GACCQQMPKZGHGJ-SMDDNHRTSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using 4-methylumbelliferyl oleate as substrate after 30 mins by fluorometric method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 252.31, ALogP 2.2, HBA 4, HBD 0, PSA 44.76, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCN1CCN(Cc2ccccc2)CC1
InChIKey: LSEGQAWAGKQQAG-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 567.77, ALogP 5.78, HBA 5, HBD 0, PSA 45.25, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)c1
InChIKey: AGHAYWBGPRMHAE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 503.63, ALogP 5.26, HBA 7, HBD 3, PSA 87.75, QED 0.29
Compound (SMILES): COc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: PWGGLSDTFYJKIA-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 355.35, ALogP 0.46, HBA 8, HBD 1, PSA 91.56, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CN1Cc1ccccc1)C2
InChIKey: UQDADZYITBDQEY-CXUHLZMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.4, ALogP 3.25, HBA 4, HBD 0, PSA 38.54, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC1)O2
InChIKey: HQDIPBXSTFWZRD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 571.58, ALogP 5.02, HBA 7, HBD 2, PSA 117.28, QED 0.35
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(C#N)cc(-c3cccc(C(=O)O)c3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: NHBRBNPKSVTAMZ-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.48, ALogP 3.98, HBA 6, HBD 3, PSA 148.81, QED 0.56
Compound (SMILES): CN(CCCNc1cc(=O)oc2ccccc12)C(=O)C(C)(C)C
InChIKey: BLJYGHCMILVGNV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 316.4, ALogP 3.1, HBA 4, HBD 1, PSA 62.55, QED 0.68
Compound (SMILES): COc1ccc2cccc(CCNC(C)=O)c2n1
InChIKey: JOEAUASPZYBRHH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CN(C/C=C/c1ccc2ccccc2c1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: AAFLALHGLJLQLG-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 329.44, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): C=CC(=O)NCc1cccc(-c2cc3c(-c4[nH]c(-c5ccccc5)nc4-c4ccc(F)cc4)ccnc3[nH]2)c1
InChIKey: DQUIBOWQEHTHRO-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 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 513.58, ALogP 6.9, HBA 3, HBD 3, PSA 86.46, QED 0.2
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: GNTAXZMHSFRNIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 2 mins followed glutamate addition measured by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 341.32, ALogP 3.21, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(F)(F)F)cn3)ncn2)c1
InChIKey: HDKFTQRXXMMAAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.41, ALogP 3.29, HBA 7, HBD 3, PSA 108.9, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ncccc1-c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIKey: HBTMNBRVFBALKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by flux assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 468.54, ALogP 4.01, HBA 7, HBD 2, PSA 123.75, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: XPOIVNVEXHJMNH-AUNFYEFLSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 491.45, ALogP 3.45, HBA 8, HBD 7, PSA 180.69, QED 0.15
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc(-c3ccc4[nH]ccc4c3)s2)c1)c1ccc(F)cc1F
InChIKey: GLAMXVOIFUNVGB-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 467.52, ALogP 6.04, HBA 4, HBD 2, PSA 74.85, QED 0.33
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)nc1
InChIKey: UTPPSMUUXGKWBH-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 535.65, ALogP 4.84, HBA 9, HBD 2, PSA 131.34, QED 0.25
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c4cccnc34)c2cc1OC
InChIKey: KLNLRFCCWQKZJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotin substrate incubated for 1 hr by HTRF method
Measurement: IC50 = 17.85 nM (pChEMBL 7.75)
Descriptors: MW 569.93, ALogP 7.3, HBA 7, HBD 2, PSA 107.49, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QOSUQVBNAGEWTM-SQIBDWRESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 1032.26
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: LDDKAYGLGQWILO-INIZCTEOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide as substrate after 3 hrs by Alphascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.34, ALogP 1.74, HBA 3, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1Br)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIKey: XUKFVAIDUAFVSW-YDALLXLXSA-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 444.29, ALogP 1.44, HBA 6, HBD 3, PSA 108.88, QED 0.53
Compound (SMILES): COC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C
InChIKey: RDIHPXYAMGYXKA-ALCCZGGFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as MDM2-pre mRNA exon skipping after 4 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.17, ALogP 3.09, HBA 5, HBD 1, PSA 81.04, QED 0.68
Compound (SMILES): NC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: GUDSBGCNSIMLIH-LOLKONATSA-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 581.48, ALogP 5.52, HBA 4, HBD 4, PSA 113.32, QED 0.33
Compound (SMILES): C[C@@H](O)[C@H](NC1COCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: SUXLTDHEYHXMTR-HPTJLLMFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.55, ALogP 1.33, HBA 7, HBD 4, PSA 103.29, QED 0.29
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1N(C)C
InChIKey: PCWGFTJRFDORDP-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 504.7, ALogP 6.65, HBA 6, HBD 1, PSA 53.01, QED 0.17
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: OSHRLMBZRPMAQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.42, ALogP 4.72, HBA 4, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): CCc1nc(N)cc(OC)c1-c1ccc2c(c1)N(CCCOC)CCC2
InChIKey: JKYNYYBZOWKPAQ-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.48, ALogP 3.69, HBA 5, HBD 1, PSA 60.61, QED 0.77
Compound (SMILES): CCOCC1CN(C(=S)SSC(=S)N2CCCOC(COCC)C2)CCCO1
InChIKey: LUSSBOFLOZPZGV-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 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 468.73, ALogP 3.19, HBA 8, HBD 0, PSA 43.4, QED 0.43
Compound (SMILES): COc1ccc(Cn2cnc3sc4c(c3c2=O)CCC(NC2CCOCC2)C4)c2ccccc12
InChIKey: FEOHOYKQRWEOAW-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 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.61, ALogP 4.29, HBA 7, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): CCC(=O)NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: LVZHFNMWTHPKKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 461.57, ALogP 5.64, HBA 5, HBD 3, PSA 82.7, QED 0.22
Compound (SMILES): CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: HODOOWOVFQSXBB-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 4.6, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCO[C@@H]2c2ccccc2)cc1F
InChIKey: ILRYYTDUGVPGAN-FOIQADDNSA-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 482, ALogP 5.32, HBA 6, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc4c(c3)OCO4)nc12
InChIKey: JBXDGAQNOCHRLQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.54, ALogP 3.67, HBA 9, HBD 1, PSA 91.38, QED 0.58
Compound (SMILES): COc1ccc(SCc2cnc([S+]([O-])Cc3c(F)cc(C(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: VMTHVKWNTMZOGP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.59, ALogP 5.61, HBA 7, HBD 1, PSA 96.64, QED 0.2
Compound (SMILES): Cc1ccccc1-c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: QKWACRDGRWNVRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 336.82, ALogP 5.96, HBA 1, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccc(F)cc2)cc1
InChIKey: XTLZOYVEZYSKKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 41980 nM (pChEMBL 4.380000114440918)
Descriptors: MW 549.54, ALogP 3.67, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): CC(=O)SCC(Cc1ccc2c(c1)OCO2)C(=O)NCC(=O)OCc1ccccc1
InChIKey: IVBOFTGCTWVBLF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Galphai2 assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 429.49, ALogP 2.71, HBA 7, HBD 1, PSA 90.93, QED 0.61
Compound (SMILES): Fc1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: GAFLGDWTDAGPGU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MV4-11 cells assessed as reduction in cell viability after 72 hrs by alamar blue assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.37, ALogP 2.78, HBA 8, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: HZQXIXYRBJLEEQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 549.68, ALogP 4.57, HBA 8, HBD 4, PSA 141.48, QED 0.14
Compound (SMILES): CCN1Cc2nc3ccc(Cl)cc3c(NCc3ccc(OC)c(Cl)c3)c2C1=O
InChIKey: PSLIYZXVRBZMDB-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.31, ALogP 5.14, HBA 4, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): CCn1c(=O)n(-c2ccccc2C)c(=O)c2cc(C(=O)C3C(=O)CCCC3=O)ccc21
InChIKey: QTNUUZSOJHCTAI-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli BL21(DE3) using HPPA as substrate after 10 mins by UV-Vis spectrometric analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.45, ALogP 2.6, HBA 7, HBD 0, PSA 95.21, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc3c(cc2F)ncc2ncc(=O)n(C4CCN(CC#N)CC4)c23)cn1
InChIKey: YNVTUKTUCZBFHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 428.47, ALogP 3.61, HBA 7, HBD 0, PSA 87.7, QED 0.37
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: WOQTXQOMVPEQHH-XOBRGWDASA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 422.29, ALogP 4.77, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): C=CCN(CCc1ccc(O)cc1)CCc1cccc(O)c1.Cl
InChIKey: PPXYTOGYFZLRDQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 297.4, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4cccc(OC)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: SCYYONMILQDCAM-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 = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 621.69, ALogP 4.96, HBA 8, HBD 3, PSA 131, QED 0.23
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)cc2)CC1
InChIKey: HVJBCODDQCCKCO-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 393.58, ALogP 5.68, HBA 2, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C(O)c1ccc(Cl)cc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZGUKYBLBXPGELO-XDHUDOTRSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in HEK293 microsomes assessed as reduction in PGE2 production using PGH2 as substrate after 2.5 mins by LC-MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523, ALogP 6.19, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): COc1ncc(-c2ccc3ncc(NCc4ccc(C(F)(F)F)cc4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LYUOQRYMKFUUCQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 630.6, ALogP 7.02, HBA 7, HBD 2, PSA 102.44, QED 0.17
Compound (SMILES): Cc1cc(-c2nn3c(-c4ccccn4)nnc3s2)c2ccccc2n1
InChIKey: SRLYFJCZRCLSBJ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 344.4, ALogP 3.77, HBA 7, HBD 0, PSA 68.86, QED 0.49
Compound (SMILES): CCC(NC(=O)N1CC(=O)Nc2cccnc21)c1cccc(OC(F)(F)F)c1
InChIKey: IQWVMJBAWVBOCY-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 394.35, ALogP 3.6, HBA 4, HBD 2, PSA 83.56, QED 0.83
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3ccc(O)cc3)C(=O)[C@@]12C
InChIKey: MXAAUSMZBGOPAU-WGKDYUSESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.49, ALogP 3.11, HBA 8, HBD 4, PSA 133.16, QED 0.3
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC
InChIKey: VEAIZMGZBDEZQB-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 527.79, ALogP 6.31, HBA 5, HBD 2, PSA 66.73, QED 0.25
Compound (SMILES): CCCCCCCCS(=O)(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: CZCASYBVGNZRPU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 386.9, ALogP 4.82, HBA 5, HBD 0, PSA 73.58, QED 0.35
Compound (SMILES): CC(=O)N1C[C@H](C(=O)NO)[C@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: VYRWTBBBKYEYEH-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 498.56, ALogP 1.75, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): O=C(CC1(c2ccc(-c3ccc(F)cc3)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: FBTIGDUFOZJGFY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 435.54, ALogP 3.75, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): Cc1nc(C)c(/C=C2\CN(C(C)C)C/C(=C\c3nc(C)c(C)nc3C)C2=NO)nc1C
InChIKey: LIWQRRXPRWNTKR-VDEHPEQNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells preincubated for 10 mins followed by ATP addition measured after 1 hr by DELFIA/Time-Resolved fluorometry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.56, ALogP 4.14, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)C[C@@H]4C)cccc23)n1
InChIKey: UAKGPERAUAMZPO-DLBZAZTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation incubated for 2 hrs
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 503.61, ALogP 3.07, HBA 9, HBD 3, PSA 116.23, QED 0.35
Compound (SMILES): CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)C)CC2)c2ncccc2c1.Cl.Cl
InChIKey: GQRBFZDQTVSPPA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 432.63, ALogP 4.63, HBA 5, HBD 0, PSA 59.5, QED 0.55
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCOCC5)c(C)c4)nc32)C1
InChIKey: WIFRTVKXBSHILU-QHCPKHFHSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 589.67, ALogP 4.47, HBA 8, HBD 1, PSA 103.37, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: RBEXOIRQLSBDAF-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.48, ALogP 0.07, HBA 7, HBD 3, PSA 133.55, QED 0.62
Compound (SMILES): Cc1c(-c2cc(Nc3ccncn3)c(=O)n(C)c2)cccc1N1CCc2c(sc3c2CCCC3)C1=O
InChIKey: WCINCDRAPPDYJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.62, ALogP 5.04, HBA 7, HBD 1, PSA 80.12, QED 0.43
Compound (SMILES): CCCCOc1ccc(/C=N/n2c(S)nnc2CC)cc1
InChIKey: IHFLWQFUBKGCRG-LFIBNONCSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.42, ALogP 3.19, HBA 6, HBD 1, PSA 52.3, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCN)ccc2c1
InChIKey: YPGVWGQVQWWWMA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 498.54, ALogP 4.16, HBA 7, HBD 3, PSA 124.8, QED 0.35
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCCCC3)cc2N1
InChIKey: OPRPOGCTZWDVTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 330.47, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(O)c1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIKey: RKDPUWAQGCNFQQ-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 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.34, ALogP 4.6, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): N#Cc1c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2cc[nH]n2)C2CC2)nc(N)nc1C(F)F
InChIKey: FUUNPGDGABPGLU-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 501.86, ALogP 3.65, HBA 9, HBD 3, PSA 151.19, QED 0.36
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1
InChIKey: AXUMKHPDHMYHHU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 489.63, ALogP 4.27, HBA 8, HBD 4, PSA 114.1, QED 0.39
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(Cl)ccc2[nH]1
InChIKey: KBGPMARXCYWDPO-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.84, ALogP 3.73, HBA 5, HBD 2, PSA 84.08, QED 0.52
Compound (SMILES): Nc1cccc(C(c2cccnc2)C(O)c2cccnc2-c2cc(Cl)cc(Cl)c2)n1
InChIKey: IHBTZOMDMPJGFK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.33, ALogP 5.29, HBA 5, HBD 2, PSA 84.92, QED 0.44
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3cccs3)cc2)nc2ccccc21
InChIKey: DSKCSGOLOOOOJJ-HZHRSRAPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 384.46, ALogP 4.16, HBA 5, HBD 1, PSA 59.28, QED 0.32
Compound (SMILES): CC(C)NC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: NMNKHDCMGOTGHX-QNWVGRARSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.47, ALogP 4.18, HBA 3, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): Cc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1
InChIKey: AEWTUVCFHXKFQG-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccccc1Cl)c1ccc(C(=O)O)cc1
InChIKey: CUBQUXYQEPLYRU-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 431.28, ALogP 5.37, HBA 4, HBD 2, PSA 88.52, QED 0.55
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(Cc3ccncc3)c2n1
InChIKey: CRVYDEMLCUPEFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 447.06, ALogP 3.49, HBA 4, HBD 1, PSA 73.8, QED 0.63
Compound (SMILES): N#CC1=C(NC(=O)CN2CCOCC2)Oc2c(c(=O)oc3ccccc23)C1c1ccc([N+](=O)[O-])cc1
InChIKey: RPTOUDSBENUUTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.46, ALogP 2.41, HBA 9, HBD 1, PSA 147.94, QED 0.32
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(Cc1ccccc1)C3
InChIKey: VXDFTBUHLLVVCZ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP addition measured after 30 mins by IMAP assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.98, ALogP 4.37, HBA 7, HBD 0, PSA 55.43, QED 0.4
Compound (SMILES): COc1ccc([C@H]2CN(C3CCc4cccc(F)c43)C[C@@H]2N(C)C)cc1OC
InChIKey: IPQXECBKKVDKQZ-BPYOIECJSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.5, ALogP 3.86, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: BEQCCXANGRRZOT-OAHLLOKOSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 440.38, ALogP 2.84, HBA 6, HBD 2, PSA 102.02, QED 0.72
Compound (SMILES): CCOC(=O)CC1CCN(C(=O)CC(CC)NC(=O)c2ccc(C(=N)N3CCSC3)cc2F)CC1
InChIKey: PACNGEUJCLRLPB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human GP2b/3a interaction with human fibrinogen after 3 hrs by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 506.64, ALogP 3.25, HBA 6, HBD 2, PSA 102.8, QED 0.3
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2nccs2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: MFJLZSWPUNUKNF-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 724.33, ALogP 4.51, HBA 7, HBD 5, PSA 161.63, QED 0.16
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccccn2)CC1
InChIKey: YUQYTQCFRJWMTC-QHCPKHFHSA-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 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 507.59, ALogP 2.13, HBA 6, HBD 2, PSA 120.94, QED 0.36
Compound (SMILES): CN(C/C=C/c1cccc(Cl)c1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: IRFQOSKHBACYKT-WGCWOXMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.83, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2.[Br-]
InChIKey: IPIKMZLSILMHJW-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 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 450.94, ALogP 4.49, HBA 4, HBD 0, PSA 56.48, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccc(F)cc3)nn1)CC2
InChIKey: SUZRIUDERABYTE-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 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 531.59, ALogP 4.32, HBA 8, HBD 1, PSA 90.74, QED 0.33
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2Cl)n1)N1CCCOCC1
InChIKey: PKMMKCVGESYJCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 357.26, ALogP 3.98, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(Br)cc3c21
InChIKey: APRKBUZCLDEBSM-JTQLQIEISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.21, ALogP 4.49, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCC(C)(N)CC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: PKMWFIDMXWNNBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.89, ALogP 3.01, HBA 6, HBD 3, PSA 112.82, QED 0.62
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCBr)cc1OC2(C)C
InChIKey: KLFIJAPNCYROCE-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.4, ALogP 5.61, HBA 4, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1
InChIKey: FRJCLNHDXYBCDD-HNNXBMFYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.3, ALogP 1.67, HBA 7, HBD 2, PSA 121.93, QED 0.66
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(CO)CC1
InChIKey: HDTQKIHKZOCWNY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 363.39, ALogP 0.61, HBA 10, HBD 2, PSA 133.45, QED 0.54