lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
InChIKey: GZDUDIFYOWVYPG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.46, ALogP 2.58, HBA 7, HBD 1, PSA 88.83, QED 0.72
Compound (SMILES): O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1cc(Cl)ccc1Cl
InChIKey: YUCYGMHGNFEUAG-ZBJSNUHESA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 421.31, ALogP 4.43, HBA 4, HBD 2, PSA 78.76, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3oc4ccc(-c5ccc(OC)nc5)cc4c32)c1
InChIKey: KJAYLUIGQDTAQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ADP-gloassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.46, ALogP 4.93, HBA 6, HBD 1, PSA 86.36, QED 0.39
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCOc2cccc(O)c2)cc1
InChIKey: XLBWPNVCDZGWTN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.64, ALogP 6.63, HBA 6, HBD 1, PSA 73.58, QED 0.23
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)C1CC1C
InChIKey: BXAUFJXUGUHNJK-HIKJHPNQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 744.75, ALogP 2.42, HBA 11, HBD 6, PSA 268.18, QED 0.04
Compound (SMILES): COc1ccc(-c2c(-c3ccc([N+](=O)[O-])cc3)noc2C)cc1
InChIKey: FJDFHWJSDVFRJU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.31, ALogP 4.23, HBA 5, HBD 0, PSA 78.4, QED 0.53
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1Br)[C@H](CC)C(=O)N2C
InChIKey: RNXOOIKKTWPAOS-RUZDIDTESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 593.57, ALogP 5.95, HBA 7, HBD 1, PSA 73.83, QED 0.35
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)sc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: HXLZHXBLBJSXOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 395.52, ALogP 5.36, HBA 4, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CN1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@@H](C4CC4)C3)c2)C1
InChIKey: QFRIGJQJVRCBFQ-OAHLLOKOSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 523.46, ALogP 2.09, HBA 7, HBD 1, PSA 100.43, QED 0.62
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(Sc4ccccc4)ccc3s1)CCNC2
InChIKey: CBIMWGKFKIANTO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.74, ALogP 6.15, HBA 7, HBD 3, PSA 66.05, QED 0.27
Compound (SMILES): Fc1cnccc1-c1cc(N2CCCCC2)c2ccncc2n1
InChIKey: LISUUPFCXVRDGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 308.36, ALogP 3.82, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): CCOc1ccc2[nH]c(SCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)nc2c1
InChIKey: NKKAMUQXVHRNQH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 462.62, ALogP 4.76, HBA 7, HBD 1, PSA 71.86, QED 0.36
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ncccn2)c2ccc(Cl)cc12
InChIKey: AUCYHZNDSLNMLG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.81, ALogP 2.9, HBA 6, HBD 1, PSA 77.24, QED 0.56
Compound (SMILES): COc1ccc(CCCNc2cc(Cl)ccc2-n2cncn2)cc1OC
InChIKey: JWPZKNKCBMPDDI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.86, ALogP 3.98, HBA 6, HBD 1, PSA 61.2, QED 0.61
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HKKAVRKWAPSUIL-RPKABKIDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1536.67
Compound (SMILES): COCC1CCCCN1CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: SYZQKVLKQALKMA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.65, ALogP 3.9, HBA 8, HBD 2, PSA 79.38, QED 0.54
Compound (SMILES): Cc1ccc(F)c(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)c1
InChIKey: MMIBBLLLJSFRLU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.44, ALogP 3.66, HBA 6, HBD 2, PSA 95.06, QED 0.53
Compound (SMILES): Cc1ccc(C)n1-c1ccccc1C(=O)NS(=O)(=O)c1ccccc1
InChIKey: FWDWGHJBSGNVHA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.43, ALogP 3.21, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): C=C(F)C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: RZHOAFIHCFUPIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 517.61, ALogP 4.81, HBA 8, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): COc1cc(CCn2cnc3ccc(-c4cn[nH]c4C)cc3c2=O)cc(OC)c1
InChIKey: DUUJSMLVHYPUNZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.44, ALogP 3.35, HBA 6, HBD 1, PSA 82.03, QED 0.55
Compound (SMILES): CN[C@@H](CC(N)=O)c1nc2cc(C(C)(C)C)ccc2[nH]1
InChIKey: WEXZHUVMIBMOLU-LBPRGKRZSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 274.37, ALogP 2, HBA 3, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(C#N)c4)ccc3s1)CCNC2
InChIKey: GCKITMXVPXCTDS-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 517.68, ALogP 4.77, HBA 8, HBD 3, PSA 99.07, QED 0.28
Compound (SMILES): COc1c(O)cc2cc1C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)C[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)N2
InChIKey: JEUQLXDDLTYVHW-DMHCTVTRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 48 hrs by fluorescence polarization assay
Measurement: IC50 = 8.381 nM (pChEMBL 8.079999923706055)
Descriptors: MW 562.7, ALogP 4.48, HBA 8, HBD 4, PSA 149.57, QED 0.39
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1cccc(Oc2cc(CN)ncn2)c1.Cl
InChIKey: FRHHLQHDSZWRAF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 350.4, ALogP 0.5, HBA 7, HBD 2, PSA 124.27, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCC(C)(C)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: NBMOCMAAJASMAA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.44, ALogP 2.35, HBA 6, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: FQFSVISRXNTSGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 341.37, ALogP 2.55, HBA 5, HBD 2, PSA 104.69, QED 0.75
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: BQFUFRJUGDYITB-CDIODLITSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 883.02, ALogP 7.59, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIKey: OASOWVSDFOIYRU-IUGSOHPGSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): Nc1ncnn2c(-c3cccc(S(N)(=O)=O)c3)cc(-c3ccnn3C3CCCCC3)c12
InChIKey: PIRYFPOBOXBFIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.53, ALogP 2.99, HBA 8, HBD 2, PSA 134.19, QED 0.5
Compound (SMILES): O=C(Nc1ccc(OCc2n[nH]c(=O)o2)cc1)c1cc(Br)c(Br)[nH]1
InChIKey: MDBVRJPHZAXLBU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 458.07, ALogP 3.05, HBA 5, HBD 3, PSA 113.01, QED 0.54
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCCc2ccccc2)ccc1CN
InChIKey: CYEYRTLTAZPJTL-UPVQGACJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.59, ALogP 2.44, HBA 7, HBD 2, PSA 115.37, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CC(C(O)CC2c3ccccc3-c3cncn32)C1
InChIKey: JBPRNRPMVKPCEG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 3.07, HBA 5, HBD 1, PSA 67.59, QED 0.92
Compound (SMILES): COc1ccc(-c2c(Oc3ccccc3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: NBUUVZMWPIDFKZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.54, ALogP 6.82, HBA 5, HBD 1, PSA 68.62, QED 0.28
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)nc2)n2nc(C(C)(F)F)nc2n1
InChIKey: HDLFZCDEGAWEFX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli by DCIP staining-based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.27, ALogP 3.7, HBA 6, HBD 1, PSA 68, QED 0.72
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCCN(C)C)cc21
InChIKey: WUXZMRFBJMJKPK-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.54, ALogP 4.28, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): C=C(C)COc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIKey: CXTWLHJYTSWJTQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 311.3, ALogP 1.96, HBA 5, HBD 2, PSA 116.07, QED 0.82
Compound (SMILES): CC(Oc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1)C1CC1
InChIKey: PIBBGQXUWFPWDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 400.48, ALogP 3.86, HBA 5, HBD 2, PSA 90.13, QED 0.68
Compound (SMILES): Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
InChIKey: PLTUYQPTAZNZMJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 497.4, ALogP 5.71, HBA 4, HBD 2, PSA 62.81, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccon1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccc(F)cc1)CCO2
InChIKey: PHYPYVRRSNXCAJ-RYGJVYDSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 543.51, ALogP 5.59, HBA 6, HBD 1, PSA 84.67, QED 0.42
Compound (SMILES): CC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OKVFYCSQWCMGLT-MHWRWJLKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 389.39, ALogP 1.85, HBA 6, HBD 2, PSA 149.47, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: CSESBSPSYYLYMN-UHFFFAOYSA-N
Target: Sulfotransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P50225
Assay: Inhibition of SULT1A1 (unknown origin) expressed in baculovirus infected Sf9 cells incubated for 15 mins using para-nitrophenol as substrate by TLC analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 257.31, ALogP 3.68, HBA 4, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCOc3ccc(C)cc3)cc2)c1
InChIKey: NECDUGZIDZSJDT-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63001
Assay: Inhibition of Rac1 activation in mouse NIH/3T3 cells lysates pre-incubated for 1 hr before addition of Rac activator stimulation by immunoblot analysis based pull-down assay relative to control
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.55, ALogP 4.22, HBA 6, HBD 2, PSA 102.96, QED 0.46
Compound (SMILES): COc1cc(F)ccc1CN1CCN(c2ncc(C#N)cc2NC(=O)c2cn(C)nc2OC)CC1
InChIKey: ZXHXJDIIYXTVLB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.52, ALogP 2.42, HBA 9, HBD 1, PSA 108.54, QED 0.55
Compound (SMILES): N#CN1CC[C@H](N2CCN(c3cccc(-c4ccncc4)c3)S2(=O)=O)C1
InChIKey: KJBFWQZSCZJFDI-SFHVURJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 369.45, ALogP 1.67, HBA 5, HBD 0, PSA 80.54, QED 0.77
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4ccccc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IOHIRGQGISLEQR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 485.57, ALogP 3.66, HBA 8, HBD 1, PSA 101.18, QED 0.42
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(C4CCC(N)CC4)cc3n2)cc1Cl
InChIKey: IBUKERPWBNURIH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 385.9, ALogP 4.66, HBA 5, HBD 1, PSA 61.78, QED 0.71
Compound (SMILES): COc1cc(NC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc(OC)c1
InChIKey: LHVVSTSLUJRTNK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.48, ALogP 4.45, HBA 6, HBD 2, PSA 102.68, QED 0.42
Compound (SMILES): Clc1cccc(CC2(COc3cccnc3)CCCNC2)c1
InChIKey: LYNAALWPKVUCHQ-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 316.83, ALogP 3.73, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cn1
InChIKey: UASTUMWZTCHFKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.31, ALogP 3.29, HBA 9, HBD 0, PSA 100.98, QED 0.5
Compound (SMILES): CCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: RNXBQIJUOJFKHW-ISDWHQCUSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of purified human proteinase 3 using MeOSuc-AAPV-MCA as substrate by fluorescence based assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1493.69
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cccc(F)c21
InChIKey: JJUZCLHHBIPRDH-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.4, ALogP 4.48, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CCCC(C(F)(F)F)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: RMTFKVQQWWDVDP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.39, ALogP 2.17, HBA 5, HBD 1, PSA 83.88, QED 0.84
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)C2c2ccccc2OCCO)cc1
InChIKey: VUUMTNDPPWQPTP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 512.52, ALogP 4.5, HBA 8, HBD 2, PSA 122.33, QED 0.31
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c2n(c(=O)n(O)c1=O)CCCN2
InChIKey: JMXLXNINVIRWGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.31, ALogP 0.13, HBA 7, HBD 3, PSA 105.36, QED 0.69
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cncc2C(N)=N1
InChIKey: OBLWDHIBZWAGSY-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.39, ALogP 2.18, HBA 7, HBD 2, PSA 121.98, QED 0.71
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccccc5)cc4)c12)COC3
InChIKey: IBEHMDLKZKJDBE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 385.43, ALogP 3.21, HBA 6, HBD 2, PSA 95.06, QED 0.56
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CCCC3)cc1
InChIKey: DQBAQLBXYGRJMA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK2/CyclinA expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c4c3CCC4)sc2n1
InChIKey: YYUFYBCQBQJBKR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 435.6, ALogP 3.06, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): O=C1N(CCS(=O)(=O)c2ccccc2)Cc2cc(Cl)ccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1
InChIKey: CBZGSNVJMULVBV-NYDCQLBNSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 571.1, ALogP 5.66, HBA 5, HBD 0, PSA 76.04, QED 0.29
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC(C)=O)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: CQSSSZPEGKPOOV-MWKAPQDYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor-1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 442.51, ALogP 2.78, HBA 8, HBD 1, PSA 94.17, QED 0.32
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)c(C)cc4n3CCOC)ccc21
InChIKey: OHCPIAVGSMNZKZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 427.5, ALogP 5.48, HBA 5, HBD 1, PSA 69.28, QED 0.39
Compound (SMILES): COc1cccc(N[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)c1
InChIKey: XRWPMSSCPKNFEZ-ICBNADEASA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity at recombinant human Galectin 1 expressed in Escherichia coli BL21 incubated for 5 mins by fluorescence anisotropy assay
Measurement: Kd = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 446.35, ALogP 3.01, HBA 7, HBD 4, PSA 91.18, QED 0.54
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN[C@@H]2C
InChIKey: IMMIVNXGYHHNPS-QWHCGFSZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.62, ALogP 4.34, HBA 7, HBD 3, PSA 78.94, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DVOPLOZNMYNSFQ-FUYGJAMISA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 3620.08
Compound (SMILES): OC(COc1ccccc1OC(F)(F)F)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: XJRSCYLFDATJCC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 36.71 nM (pChEMBL 7.429999828338623)
Descriptors: MW 545, ALogP 6.07, HBA 5, HBD 1, PSA 54.82, QED 0.41
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: YYPCMHMJIQOTMJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 462.86, ALogP 5.8, HBA 5, HBD 1, PSA 56.51, QED 0.39
Compound (SMILES): NCCCCO[C@H]1[C@H](O)[C@H](OCc2ccccc2)COCCCc2cccc(O)c2C(=O)OC[C@@H]1NC(=O)Cc1c[nH]c2ccccc12
InChIKey: ASFVRFFSISMECP-IVXDXFGKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 659.78, ALogP 3.79, HBA 9, HBD 5, PSA 165.36, QED 0.12
Compound (SMILES): COc1ccc(-c2c3ccc(OC)cc3c3c4c(ccc(-c5ccc(O)cc5)c24)C(=O)O[C@H]3c2ccc(O)cc2)cc1
InChIKey: KRWCSZOZLFKQCR-DHUJRADRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) by preincubated for 30 mins before substrate addition and measured after 60 mins by IMAP TR-FRET phosphodiesterase evaluation assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 554.6, ALogP 8.02, HBA 6, HBD 2, PSA 85.22, QED 0.17
Compound (SMILES): Cc1nc(N)nc(N[C@@H](C)c2nc3ccn(C)c3cc2N2CCNCC2)c1C#N
InChIKey: NKZNDGULUHLORP-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 391.48, ALogP 1.71, HBA 9, HBD 3, PSA 120.71, QED 0.61
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: ZKEJUNBGGJXXPG-GOTSBHOMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Reversible inhibition of Trypanosoma cruzi cruzipain
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 505.56, ALogP 4.1, HBA 5, HBD 3, PSA 80.19, QED 0.35
Compound (SMILES): O=C(O)CCCCCCCNn1nnc2ccccc21
InChIKey: XRQULSHHDALTQA-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate incubated for 5 mins followed by NADPH addition and measured after 20 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 276.34, ALogP 2.4, HBA 5, HBD 2, PSA 80.04, QED 0.69
Compound (SMILES): Cc1cc(-n2cc(C(=O)N3CCC(C(F)(F)F)CC3)c(C)n2)[nH]c(=O)c1
InChIKey: VLSVRASOIUODFK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.36, ALogP 2.59, HBA 4, HBD 1, PSA 70.99, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIKey: DPYNEHMOKFPPLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.52, ALogP 4.6, HBA 4, HBD 1, PSA 49.74, QED 0.56
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C6CCC6)CC5)cc4)n[nH]c3n2)c1Cl
InChIKey: WJPJDXKGUPYLEE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 581.5, ALogP 5.88, HBA 7, HBD 2, PSA 95.61, QED 0.28
Compound (SMILES): Cn1c(CCc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)nc2ccccc21
InChIKey: CDVKXZZMXRYSNX-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.45, ALogP 6.02, HBA 3, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): CCN1C(=O)N(C(=O)NC2CC3CCC(C2)N3C)C2C=CC=CC21
InChIKey: QLWCPWPLVQDXCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibition of 5-HT4 receptor (unknown origin)
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.43, ALogP 1.94, HBA 3, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): O=C(Nc1cc(F)c2nc(N3CCOCC3)ccc2c1)C1CCC1
InChIKey: XHCQBUGGYVZPRA-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 329.38, ALogP 2.95, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3cncc(OC)c3)cc21
InChIKey: ANZSBXBQBSMHBR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 478.55, ALogP 5, HBA 6, HBD 2, PSA 89.27, QED 0.34
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SNBATUQBFXAPQV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.47, ALogP 2.18, HBA 7, HBD 1, PSA 97.52, QED 0.53
Compound (SMILES): CC1=C[C@@H]2/C=C(\C)CC[C@@H](O)C(=O)[C@H]3[C@H](C(=O)[C@]24C(=O)N[C@@H](CC(C)C)[C@@H]4[C@@H]1C)[C@H]1O[C@@H]3c2c(O)c(O)c(O)c(C)c21
InChIKey: KQRAUHDTXGNMBP-BGLLXYPUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins followed by substrate addition and measured every 1 min
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.69, ALogP 4.07, HBA 8, HBD 5, PSA 153.39, QED 0.2
Compound (SMILES): N[C@@]1(C(=O)O)CN(C[C@H]2CCCCN2)C[C@@H]1CCCB(O)O
InChIKey: XALRSRWVBVPEPE-SCRDCRAPSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 313.21
Compound (SMILES): CC(=O)c1cccc(Nc2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: PETKPQNYZSODLC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.44, ALogP 5.42, HBA 6, HBD 1, PSA 71.95, QED 0.31
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)Nc1ccccc1
InChIKey: GKMJPZFBSIGJHE-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.23, ALogP 1.91, HBA 4, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c(F)cc(O)cc1F)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: MTGSOEVXAGMOAH-KNPWEDGTSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 962.07, ALogP -1.63, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): CCCCn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: UHEHQSWAPGZRHJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 493.57, ALogP 4.04, HBA 8, HBD 1, PSA 99.63, QED 0.31
Compound (SMILES): C=C(CN(C)C)C(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: FVECKDIACHPELI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 490.63, ALogP 4.1, HBA 8, HBD 1, PSA 89.51, QED 0.41
Compound (SMILES): COc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2c1cnn2C(CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: LQMIVBUWRNTAET-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 588.03, ALogP 7.22, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): CCc1cc(C(O)Cc2ccccc2)c2cn[nH]c2c1
InChIKey: BEACLDDGZYSAGK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferric state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 266.34, ALogP 3.4, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: QYCGSVUGPNGYQQ-GQZPPLQUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged N-terminal GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells after 30 mins in presence of gamma-[32p-ATP] binding assay
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 460.48, ALogP 4.42, HBA 7, HBD 2, PSA 117.97, QED 0.21
Compound (SMILES): O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1cc(Br)c[nH]1
InChIKey: AFACNZCWWHVATI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human A375 cells assessed as reduction in L-Kyn level measured after 48 hrs by HPLC analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.29, ALogP 4.11, HBA 3, HBD 2, PSA 62.71, QED 0.52
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1OCCOCCOCCOc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: UDJAUEAQNLTAJO-UIOOFZCWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 564.72, ALogP 2.65, HBA 10, HBD 4, PSA 119.9, QED 0.15