lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: IXTVZIHDEVZCRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.95
Compound (SMILES): COc1nc([S+](C)[O-])ncc1COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: STAKLLCRBBMLPP-RZNTYIFUSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 514.38, ALogP 2.94, HBA 9, HBD 1, PSA 124.91, QED 0.35
Compound (SMILES): CCC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: HSSWSZWMLOODPR-BDTNDASRSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 575.69, ALogP 1.36, HBA 8, HBD 4, PSA 167.03, QED 0.28
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCNCC5)ccn4)[nH]c3c2)n1
InChIKey: FQLDODIEEKFQOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 390.45, ALogP 2.47, HBA 8, HBD 3, PSA 107.79, QED 0.48
Compound (SMILES): CC/N=C1/S/C(=C\c2cc(OC)c(O)cc2Br)C(=O)N1C
InChIKey: JFROOMDKUMAFJY-IPOPBVSGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 371.26, ALogP 3.09, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): Cc1ccc(CCNC(=O)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: VGSUOUAUICWLIO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.44, ALogP 4.69, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(O)CCO)cc21
InChIKey: AOIWYHXSXGWTED-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 402.49, ALogP 3.76, HBA 5, HBD 3, PSA 78.51, QED 0.44
Compound (SMILES): COc1ccc(Cn2cc(C)c3c(Oc4cc(CN)ncn4)cccc32)cn1.O=C(O)C(F)(F)F
InChIKey: LUKCVWRYMLZFEL-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 375.43, ALogP 3.44, HBA 7, HBD 1, PSA 88.08, QED 0.56
Compound (SMILES): COc1cccc(S(=O)(=O)/C=C/c2ccc(Cl)cn2)c1
InChIKey: NTALIKZDXZAUIK-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): Cn1ncc2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)cc21
InChIKey: SHFYYHYMUMQCLT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 404.47, ALogP 2.05, HBA 5, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): O=C(c1ccccn1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: CWBLKBNCFMSXMO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.43, ALogP 2.89, HBA 4, HBD 0, PSA 65.87, QED 0.84
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCN1CCOCC1
InChIKey: VQQZZEYBDRJYEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 589.59, ALogP 4.96, HBA 8, HBD 1, PSA 99.22, QED 0.28
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4CCOC4=O)cc3)n2C)c(Cl)c1Cl
InChIKey: GEAFNBUWOPGKBC-BSOCMFCZSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 509.41, ALogP 4.37, HBA 6, HBD 1, PSA 94.47, QED 0.52
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(-c4ccccc4O)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: UZGCZNNDSWMUKZ-XUTJKUGGSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 483.62, ALogP 5.74, HBA 8, HBD 4, PSA 113.91, QED 0.28
Compound (SMILES): COc1nc2ccc(C#N)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccnc1OC
InChIKey: FHJFOPAQVGZAKG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp electrophysiology assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 496.61, ALogP 4.8, HBA 7, HBD 1, PSA 91.5, QED 0.36
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(=O)NC)cc4)nc3c2)CC1
InChIKey: PWXZDAKDUSEPIY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.98, ALogP 4.22, HBA 5, HBD 1, PSA 91.84, QED 0.57
Compound (SMILES): O=c1cc(N2CCN(C3CCc4ccccc43)CC2)[nH]c(=O)[nH]1
InChIKey: MAGXXKTYNHPZIU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 312.37, ALogP 0.87, HBA 4, HBD 2, PSA 72.2, QED 0.86
Compound (SMILES): COc1ccc(C)c2c1C(=O)O[C@H](C)C2
InChIKey: PUHAIJJCXSKQQD-MRVPVSSYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.24, ALogP 2.11, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CC(=O)N/C(=C\c1ccc(O)cc1)C(=O)O
InChIKey: RNFZUWVUKNMVLO-POHAHGRESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate measured after 30 mins
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 221.21, ALogP 0.95, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: HQPCEGFPSLPSKP-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.39, ALogP 6.59, HBA 3, HBD 1, PSA 65.53, QED 0.35
Compound (SMILES): COc1cccc([C@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: JRVSFZKYQCETAH-HNNXBMFYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 332.4, ALogP 4.25, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): CN(C)CCOc1ccc(-n2ccc3cnc(N)nc32)cc1C#CC(C)(O)c1nccs1
InChIKey: ARMPPJOVFTTZIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.55, ALogP 2.66, HBA 9, HBD 2, PSA 102.32, QED 0.44
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc5cccnc45)ccc3s1)CCNC2
InChIKey: OSDHGPKBSKEBKP-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 543.72, ALogP 5.45, HBA 8, HBD 3, PSA 88.17, QED 0.21
Compound (SMILES): COc1cc(Nc2ccnc3cc(C#N)ccc23)cc(OC)c1OC
InChIKey: BLWQIEISIMYCHD-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to biotinylated human GAK (13 to 338 residues) expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 335.36, ALogP 3.88, HBA 6, HBD 1, PSA 76.4, QED 0.76
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1ccccc1
InChIKey: PUGXENIKUPHCAF-CYBMUJFWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.45, ALogP 3.43, HBA 7, HBD 2, PSA 104.87, QED 0.55
Compound (SMILES): COCc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: RAWNPQRYXIHMNE-WOUKDFQISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.38, ALogP -2.61, HBA 12, HBD 4, PSA 197.93, QED 0.4
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIKey: NSXWVLYZUZRLNB-YCMKEVRSSA-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 6.699999809265137)
Descriptors: MW 460.61, ALogP 3.53, HBA 7, HBD 3, PSA 107.07, QED 0.54
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC1CCCC1
InChIKey: NDCPMDXYZHOCAI-GFMRDNFCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 534.66, ALogP 4.13, HBA 7, HBD 1, PSA 83.58, QED 0.36
Compound (SMILES): N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)C1CCC(NCc2ncc3c(n2)OCC(=O)N3)CC1
InChIKey: OYTVSJBMPLZYQI-BCLQGDPASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated supercoiling of relaxed plasmid by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.51, ALogP 1.33, HBA 9, HBD 3, PSA 137.05, QED 0.49
Compound (SMILES): CNC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: NHLSOFMOYDDMIY-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.65, ALogP 3.57, HBA 7, HBD 3, PSA 98.41, QED 0.38
Compound (SMILES): CCn1cccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)c1=O
InChIKey: QSNPPNXTGAEJDN-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 492.58, ALogP 4.77, HBA 6, HBD 2, PSA 89.15, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2sc(CNCC3CCNCC3)cc2-c2ccc(CN)cc2)cc1
InChIKey: IQDAUHFKCFBSLX-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.69, ALogP 5.93, HBA 4, HBD 3, PSA 50.08, QED 0.42
Compound (SMILES): O=C(CCNCc1[nH]nc2c1CNC2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: PFPSHHWJWPMBKL-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 480.62, ALogP 2.51, HBA 9, HBD 5, PSA 119.65, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1
InChIKey: FBRUDUWSFUAEBM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 405.48, ALogP 4.08, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): O=C1NC(c2ccc(N3CCNCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: NSIAPKRSRWWHDI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 498.07, ALogP 5.14, HBA 6, HBD 3, PSA 64.6, QED 0.46
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2sccc12
InChIKey: WXAIGWJXXHEMHA-NWLBSPLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): c1ccc(-c2nc3ccc(N4CCC(N5CCCC5)CC4)nn3c2-c2ccncc2)cc1
InChIKey: ABTLUZBURGFKOA-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein as substrate after 2 hrs in presence of [33P]-ATP by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 424.55, ALogP 4.52, HBA 6, HBD 0, PSA 49.56, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccc(CN(c2ccc([N+](=O)[O-])c(Br)c2)n2cnnc2)c1
InChIKey: WEEKLVCMWOEOEO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 12.12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.2, ALogP 3.33, HBA 8, HBD 0, PSA 120.23, QED 0.44
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1
InChIKey: YNBUILPSIRWOEF-XCZPVHLTSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.64, ALogP 4.71, HBA 5, HBD 4, PSA 126.31, QED 0.2
Compound (SMILES): FC(CCN1CCc2ccccc2CC1)Cc1ccccc1
InChIKey: CXVLJOUFQITMLT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 297.42, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(N)=O)C(C)C)C(C)C
InChIKey: XJRWVKMHOGHVSH-WLOMFNLVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 2477.88
Compound (SMILES): OCCCCCN1CCCC1c1nc(-c2ccc3ccccc3c2)no1
InChIKey: XFLHXNSJGVOJTG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 351.45, ALogP 4.19, HBA 5, HBD 1, PSA 62.39, QED 0.65
Compound (SMILES): COc1ccc(-c2cnc(N)c(C(=O)NC3CCCCC3)n2)cc1OC
InChIKey: QDCOPVCFLIGWME-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 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 356.43, ALogP 2.81, HBA 6, HBD 2, PSA 99.36, QED 0.85
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc2ccccc2c1
InChIKey: WJAZEJBEXRUXAC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 9296 nM (pChEMBL 5.03000020980835)
Descriptors: MW 403.46, ALogP 4.86, HBA 4, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): Nc1ccc2oc(N3CCN(c4ccc(Br)cc4)CC3)nc2c1
InChIKey: YWLNNRGBGJWZNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 373.25, ALogP 3.5, HBA 5, HBD 1, PSA 58.53, QED 0.7
Compound (SMILES): COC(=O)c1ccc(-c2cnc3ncn(C(C)c4cc5cccnc5cc4C)c3n2)cc1F
InChIKey: VXNKSBIGYRUXLJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 441.47, ALogP 4.88, HBA 7, HBD 0, PSA 82.79, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2ccc(NS(=O)(=O)c3ccccn3)c3ncccc23)c1
InChIKey: XOESTEWXERVDDA-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.48, ALogP 4.11, HBA 6, HBD 1, PSA 90.41, QED 0.5
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3cc4cc(OC)ccc4s3)c3c(N)ncnc32)C1
InChIKey: HZPFRBXNIBOLLW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 405.48, ALogP 3.47, HBA 7, HBD 1, PSA 86.27, QED 0.53
Compound (SMILES): CCOc1cc2c(=O)oc(-c3ccccc3OC)nc2cc1OC
InChIKey: MICLUGCMNGFNIQ-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human KLK5 using S-2288 substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.34, ALogP 3.27, HBA 6, HBD 0, PSA 70.79, QED 0.72
Compound (SMILES): Oc1ccc(CCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: KKMZWWPFIDONQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 318.42, ALogP 4.47, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): COc1cccc(Cn2ccc3ccc(-c4ccc5cn(Cc6cccc(C(=O)O)c6)nc5c4)cc32)c1
InChIKey: UVXPDNIQDVSRSL-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 487.56, ALogP 6.46, HBA 5, HBD 1, PSA 69.28, QED 0.28
Compound (SMILES): CC(C)Cn1cc(NC(=O)NCCN2CCCCC2)c2ccccc2c1=O
InChIKey: AODUBUWOZSVIFF-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 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 370.5, ALogP 3.26, HBA 4, HBD 2, PSA 66.37, QED 0.82
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3CNC(=O)C3)cnc2c1
InChIKey: FFFSYPNETWQDNH-LLVKDONJSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 285.3, ALogP 0.86, HBA 4, HBD 2, PSA 80.32, QED 0.88
Compound (SMILES): COc1cccc2c1Oc1nc(-c3ccc(C)cc3)nc(SCC(=O)Nc3cccc(C(=O)O)c3)c1C2
InChIKey: MLSKDMIWJGIPFP-UHFFFAOYSA-N
Target: Uridine-cytidine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZX2
Assay: Inhibition of C-terminally His6-tagged human UCK2 expressed in Escherichia coli BL21(DE3) cells incubated for 15 mins before ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 513.58, ALogP 5.59, HBA 7, HBD 2, PSA 110.64, QED 0.21
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n2nc(CCc3ccnc(C(F)(F)F)c3)cc2n1
InChIKey: BHWJLGWNJPUSLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 429.38, ALogP 3.83, HBA 5, HBD 1, PSA 86.17, QED 0.49
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: KULCILVQAXSMEP-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 486.5, ALogP 6.9, HBA 4, HBD 1, PSA 59.29, QED 0.29
Compound (SMILES): C=CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: UQUAUHSICWJZGH-GCSHOIHQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta3H]-androstenedione as substrate measured after 15 mins in presence of NADPH by liquid scintillation counting method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 324.46, ALogP 4.67, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc3c(c1)CCO3)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: MJXWQXHSOUXCNS-IACUBPJLSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480.53, ALogP 0.36, HBA 12, HBD 3, PSA 177.7, QED 0.44
Compound (SMILES): O=C(c1ccc(-c2nc3cc(Cl)ccc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: RDTFIRXDJIMLTB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.87, ALogP 2.96, HBA 5, HBD 1, PSA 86.88, QED 0.7
Compound (SMILES): Cc1c(-c2ccc(N3CCNCC3)cc2)cncc1-c1ccc2c(c1)CNC2=O
InChIKey: ZCLWKSOLVKDHKE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 384.48, ALogP 3.38, HBA 4, HBD 2, PSA 57.26, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](C)C(=O)O)c3ccccc23)cc1
InChIKey: IZJQDVYWSXTOGY-AWEZNQCLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 458.49, ALogP 3.01, HBA 6, HBD 3, PSA 133.24, QED 0.45
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)cc3n2)cc1Cl
InChIKey: CXSCIENFAQQOCS-REPLKXPHSA-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 513.04, ALogP 6.01, HBA 7, HBD 1, PSA 77.33, QED 0.45
Compound (SMILES): Cc1nc(-c2cccs2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: LGFIJPKTAOHEDU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.41, ALogP 3.86, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: VBYYSEVYNHFKHE-HYHYDALHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1833.18
Compound (SMILES): COCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2ccccc21
InChIKey: GQSCYKBEWZCIPW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.41, ALogP 2.54, HBA 6, HBD 0, PSA 58.28, QED 0.69
Compound (SMILES): Cc1cc2c(NC(=O)CCl)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: CEPRFGCNMNKYJF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 308.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.95, ALogP 4.59, HBA 6, HBD 2, PSA 81.07, QED 0.41
Compound (SMILES): O=C(c1ccccc1)N1CCn2nc(-c3ccc(F)cn3)cc2C1
InChIKey: SZBZBKMPUZKEJH-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 L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 322.34, ALogP 2.74, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1nocc1CNCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: TXKVRUCQFFYBJN-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 454.58, ALogP 3.48, HBA 9, HBD 3, PSA 104.97, QED 0.37
Compound (SMILES): O=C(c1ccc(-c2cc(F)c(F)c(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: KAOIHZYOBKLKIX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 543.47, ALogP 5.99, HBA 5, HBD 2, PSA 83.47, QED 0.18
Compound (SMILES): COC1CCCN(c2cc(-c3ccc(Cl)cc3)nc(Nc3cccc(OCCN4CCN(C)CC4)c3)n2)C1
InChIKey: POUXZBWKEWMAAE-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2 DX2 isoform (unknown origin) expressed in human A549 cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 537.11, ALogP 4.78, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccc(Cl)cc4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OOSMNBGIHKRHAT-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 = 10 nM (pChEMBL 8)
Descriptors: MW 504.94, ALogP 2.79, HBA 9, HBD 1, PSA 117.56, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIKey: SJIMBOWSQAUTPA-JNJJWWNZSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4409.93
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIKey: LAIYCRVPOJPNJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 553.76, ALogP 6.64, HBA 7, HBD 3, PSA 96.76, QED 0.18
Compound (SMILES): C[C@H]1OC2(CCN(CCc3ccccc3F)CC2)CN(c2cnccc2C(F)(F)F)C1=O
InChIKey: INCPDVXLHDEOLM-MRXNPFEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.46, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.66
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(F)c3)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: BBVHESYHLPTUQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 544.48, ALogP 2.37, HBA 12, HBD 2, PSA 168.45, QED 0.14
Compound (SMILES): Cn1cc(C(F)(F)F)nc1-c1ccc(OC[C@@H](O)CNCCOc2ccc(OCCCSSCCN)c(C(N)=O)c2)cc1
InChIKey: GMJGXEAJZMTGIE-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 643.75, ALogP 3.72, HBA 11, HBD 4, PSA 146.88, QED 0.11
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(C(=O)N/N=C3\CCc4cccc(O)c43)cc2)c1
InChIKey: QPTPVHGLUOIKMY-NCELDCMTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.53, ALogP 3.29, HBA 7, HBD 3, PSA 126.32, QED 0.44
Compound (SMILES): CC(=O)NCc1ccccc1-n1c(C)nnc1C
InChIKey: FLTCDBPTYKZRMD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Binding affinity to N-terminally biotinylated human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by SPR analysis
Measurement: Kd = 3500000 nM (pChEMBL 2.4600000381469727)
Descriptors: MW 244.3, ALogP 1.52, HBA 4, HBD 1, PSA 59.81, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)cc1
InChIKey: OGLVKNFLOWCEEQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 409.49, ALogP 4.91, HBA 2, HBD 2, PSA 65.2, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCc2cccs2)oc2c1-c1[nH]ncc1CC2
InChIKey: AFHWVZGDEODZBO-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 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.38, ALogP 3.07, HBA 4, HBD 2, PSA 70.92, QED 0.78
Compound (SMILES): CN1CCc2ccc(OCCN3CCOCC3)cc2C1=O
InChIKey: BARGPITZCIHHKK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]-mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 290.36, ALogP 1.03, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): CCc1ccccc1Nc1nc(-c2sc(N)nc2C)cs1
InChIKey: PELOBQYHAYEFKV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.46, ALogP 4.46, HBA 6, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(Cl)c1
InChIKey: AWJVHWJCYHYRTJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.23, ALogP 6.55, HBA 4, HBD 1, PSA 72.19, QED 0.33
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C)(C)C#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SEJLWSYAQGAMTF-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 = 1 nM (pChEMBL 9)
Descriptors: MW 393.45, ALogP 1.92, HBA 7, HBD 1, PSA 112.08, QED 0.73
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LINKSTNVTLNRAZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 3 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 527.62, ALogP 4.1, HBA 5, HBD 2, PSA 107.02, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2ccccc2SCCS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: SMRBHKBLTVJVQT-UHFFFAOYSA-N
Target: Insulin receptor substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35568
Assay: Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 472.01, ALogP 3.44, HBA 7, HBD 1, PSA 98.13, QED 0.51
Compound (SMILES): O=C(OC1C[N+]2(CCCCOc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: JPYLPUMTIHRNCQ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 486.63, ALogP 4.93, HBA 4, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: ZJSNNCOPQMSPAR-ITKBPXBPSA-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1557.78
Compound (SMILES): COc1ccc(/C=C2/C(=O)c3ccccc3C2N2CCOCC2)cc1
InChIKey: QAPFGGKOBMNFLP-XMHGGMMESA-N
Target: Dual specificity protein phosphatase (SINGLE PROTEIN), Danio rerio
UniProt: Q7T2L8
Assay: Inhibition of Dusp6 in (Tg(Dusp6:d2EGFP)pt6) transgenic Zebrafish assessed as activation of FGF signaling treated at 24 hours post fertilization and measured after 6 hrs post dose by d2EGFP fluorescence based assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 335.4, ALogP 3.35, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H]2[C@@H]3CCCC[C@H]3C=C[C@@H]2C)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: GXFSFBUERZIVGX-WAGOLHKQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of human full length N-terminal His-tagged/C-terminal FLAG tagged FKBP51 expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 688.91, ALogP 6.64, HBA 8, HBD 0, PSA 86.77, QED 0.17
Compound (SMILES): Cc1ccccc1N1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIKey: RIXWIRWAEADUJU-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 376.81, ALogP 2.57, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): Cc1c(C(=O)N2CC(N3CC(C(F)(F)F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JEZYSVAEGQOWQX-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.38, ALogP 0.84, HBA 7, HBD 1, PSA 91.53, QED 0.68