lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](Oc1ncc(C#N)cn1)C2
InChIKey: CZYSZPKHECVEPV-OAHLLOKOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 342.36, ALogP 2.4, HBA 7, HBD 0, PSA 100.41, QED 0.72
Compound (SMILES): CC(C)c1cc(NCCO)nnc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MTRVRUYLXCMTJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.49, ALogP 2.7, HBA 5, HBD 3, PSA 87.14, QED 0.73
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIKey: GQFOKGFPRLQWMC-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 453.55, ALogP 3.61, HBA 4, HBD 1, PSA 81.66, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)CCSc2nnc(Cc3csc(NC(=O)c4ccccc4)n3)o2)c1C
InChIKey: ILJHQWSBACOHHA-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Campylobacter pylori urease preincubated for 5 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 48160 nM (pChEMBL 4.320000171661377)
Descriptors: MW 493.61, ALogP 5.11, HBA 8, HBD 2, PSA 110.01, QED 0.31
Compound (SMILES): O=S1(=O)NC(Nc2cccc3[nH]ncc23)=Nc2c1cc(Cl)c(F)c2O
InChIKey: UAHVXIUTSRUJDU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human flag-tagged CD73 Thr376Ala mutant (1 to 552 residues) assessed as reduction in conversion of AMP to adenosine incubated for 10 mins followed by AMP addition measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.78, ALogP 2.45, HBA 6, HBD 4, PSA 119.47, QED 0.52
Compound (SMILES): CCCNC1=C(C)C(=O)c2c(/C=C/S(=O)(=O)c3ccccc3)cccc2C1=O
InChIKey: SCTUJUBXCLBCKH-WYMLVPIESA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA deltaN24 mutant transpeptidation activity using abz-LPATG-dnp as substrate preincubated for 10 mins followed by substrate addition measured every 2 mins for 20 mins by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.48, ALogP 3.78, HBA 5, HBD 1, PSA 80.31, QED 0.81
Compound (SMILES): Cc1[nH]nc2c1C(c1cc([N+](=O)[O-])ccc1Cl)c1c(nc3c(c1N)CCCC3)O2
InChIKey: QDELEYYBLZIYHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.85, ALogP 4.42, HBA 6, HBD 2, PSA 119.96, QED 0.37
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnn1-c1ccccc1
InChIKey: OGFQDQHOSNPXSV-NOZRDPDXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 525.69, ALogP 2.78, HBA 7, HBD 1, PSA 88.93, QED 0.45
Compound (SMILES): c1ccc2c(c1)N=C(c1cc3ccccc3o1)CC(c1c[nH]c3ccccc13)S2
InChIKey: CNWDFCYLBXMCSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 394.5, ALogP 7.27, HBA 3, HBD 1, PSA 41.29, QED 0.34
Compound (SMILES): CCOc1ccccc1Cn1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: BJQXDOZVRLIJAP-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 404.47, ALogP 1.44, HBA 7, HBD 4, PSA 130.4, QED 0.35
Compound (SMILES): CN1C(=O)CCc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCC4)c3)cc21.Cl
InChIKey: NTXGSXOFQMYYMX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.56, ALogP 5.11, HBA 3, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: PRUHOTLHZSHYAO-OZDPOCAXSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 596.77, ALogP 1.66, HBA 6, HBD 6, PSA 185.51, QED 0.11
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c(Cl)c2C(F)F)s1
InChIKey: HCDHFTDPQRUZKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 592.17, ALogP 6.1, HBA 6, HBD 3, PSA 108.39, QED 0.33
Compound (SMILES): O=C1C=C[C@@H](CO)OC1
InChIKey: LRTANEYMDBHAMB-LURJTMIESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in C57BL/6 mouse bone marrow derived macrophages assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr followed by nigericin addition measured after 1 hr by ELISA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 128.13, ALogP -0.5, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCCN(C)C
InChIKey: SQGKIZOKXYNXMK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 419.6, ALogP 3.3, HBA 6, HBD 2, PSA 63.58, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC(N)=O
InChIKey: ILPSPIMQHZJXNK-ZRBLBEILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 603.12, ALogP -0.39, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): COC(=O)c1ccc(C(=O)NCC(/C=C/c2ccccc2)OC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIKey: KMWCEIGFZGPZQX-CAOOACKPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 487.51, ALogP 3.93, HBA 7, HBD 1, PSA 108, QED 0.36
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)c1
InChIKey: DXFPBPVKCXWOMF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.45, ALogP 3.4, HBA 4, HBD 2, PSA 105.91, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(CN2CCOCC2)c1
InChIKey: SODAOOIXXFPPAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 288.35, ALogP 2.5, HBA 5, HBD 1, PSA 58.73, QED 0.94
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(N(C)S(C)(=O)=O)c(F)c2)CC1
InChIKey: YJOUFWKDHSVLGQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 530.59, ALogP 4.29, HBA 5, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CCC[C@H]2S1(=O)=O
InChIKey: SFRFSUMBDAYLDH-VQIMIIECSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to human BACE1 catalytic domain using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by HTRF assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.91, ALogP 2.67, HBA 5, HBD 3, PSA 115.25, QED 0.66
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)C(c3ccccc3)C2)c1
InChIKey: MDEZNVSENVPZNZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 484.59, ALogP 5.97, HBA 3, HBD 1, PSA 31.4, QED 0.46
Compound (SMILES): Cl.Cl.O=C(Nc1cnc2ccccc2c1)c1ccc(-c2ccccc2)c(CN2CCCCC2)c1
InChIKey: IDHNSNNOXCAKHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.54, ALogP 6.14, HBA 3, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2N)nn1)C(=O)NO
InChIKey: DIKDIXAIUVPKCX-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 375.43, ALogP 0.63, HBA 7, HBD 5, PSA 147.19, QED 0.26
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)[C@@H](C)CC
InChIKey: MZBHKBILTGBWBD-NAXWVEBKSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 677.89, ALogP 5.33, HBA 5, HBD 5, PSA 142.42, QED 0.09
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1ccc(C(F)(F)F)nc1
InChIKey: IAFXYBQUVZBTAG-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.33, ALogP 3.47, HBA 4, HBD 2, PSA 65.46, QED 0.64
Compound (SMILES): O=C(O)/C(S)=C/c1c(Cl)cccc1Cl
InChIKey: OQAWURWKJZBNRX-YWEYNIOJSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 249.12, ALogP 3.35, HBA 2, HBD 2, PSA 37.3, QED 0.62
Compound (SMILES): CCn1nc(-c2ccccc2)c2sccc2c1=O
InChIKey: SLOUVYYGRGJBBM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 2665 nM (pChEMBL 5.570000171661377)
Descriptors: MW 256.33, ALogP 3.14, HBA 4, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): Brc1ccc2oc(C3=Nc4ccccc4SC(c4c[nH]c5ccccc45)C3)cc2c1
InChIKey: CIFWBEDKRGQXSU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.39, ALogP 8.03, HBA 3, HBD 1, PSA 41.29, QED 0.28
Compound (SMILES): COc1cc(O)c2c(c1C(C)=O)OC(C)(C)C=C2
InChIKey: QWDBLAFTHZKKSX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 248.28, ALogP 2.79, HBA 4, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1nc3ccc(C(F)(F)F)cc3[nH]1)C2
InChIKey: BQJAGPXVCDLLEF-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.31, ALogP 3.22, HBA 4, HBD 3, PSA 81.25, QED 0.48
Compound (SMILES): CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](C(=O)C(C)C)(C(=O)C3=C2O[C@H](C(C)(C)O)C3)[C@]1(C)CCC(=O)C(C)C
InChIKey: WROKLQGREWQMKH-SZCGILKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 10880 nM (pChEMBL 4.960000038146973)
Descriptors: MW 568.8, ALogP 6.89, HBA 6, HBD 1, PSA 97.74, QED 0.22
Compound (SMILES): CC(C)COc1ncc(-c2cc(F)c(-c3nnc(S(C)(=O)=O)[nH]3)cc2F)cc1Cl
InChIKey: QOORPFJEFSLXFI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells clamped to holding potential yielding 20 to 50% inactivation assessed as reduction in peak sodium current by PatchXpress electrophysiology assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.88, ALogP 3.9, HBA 6, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=S)Nc1ccc(F)cc1)(C3)C2
InChIKey: DXRWZLZNULEOSL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 332.49, ALogP 4.86, HBA 1, HBD 2, PSA 24.06, QED 0.76
Compound (SMILES): Cl.O=C1/C(=C/c2cccnc2)Cc2ccc(O)cc21
InChIKey: YOQDYURLBRACHJ-WXIWBVQFSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin)-induced adhesion of BCECF fluorescence-labeled human U937 cells to human HT-29 cells measured at 3 hrs post TNFalpha stimulation
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 237.26, ALogP 2.61, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CC(C)COc1ncc(-c2cc(F)c(-c3nnc(S(=O)(=O)CC4CC4)[nH]3)cc2F)cc1Cl
InChIKey: YAKUACDRCDWUNN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells clamped to holding potential yielding 20 to 50% inactivation assessed as reduction in peak sodium current by PatchXpress electrophysiology assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 482.94, ALogP 4.68, HBA 6, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): CC(CC(=O)N1CCC(O)(C(C)n2cnn3cccc3c2=O)CC1)c1ccccc1
InChIKey: XOTYOXIRFGNVPF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rh110 as substrate by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.5, ALogP 2.6, HBA 6, HBD 1, PSA 79.84, QED 0.7
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCCn3cnc4ccccc43)cc2)S1
InChIKey: PXKNQYRSNVTRNQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of recombinant human N-terminal GAL4-DBD fused PPARgamma LBD expressed in reporter cells measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 367.43, ALogP 3.01, HBA 6, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: LZCHTDQRMCSDSE-ODGPQVTHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.52, ALogP 3.06, HBA 6, HBD 2, PSA 79.62, QED 0.65
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc(/C=C/C(=O)N2CCN(CCN)CC2)cc1
InChIKey: QYXRXTFVXOBQAQ-VMPITWQZSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 455.63, ALogP 1.68, HBA 6, HBD 3, PSA 91.45, QED 0.3
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC34CC(C(=O)O)(C3)C4)nc2CC2CCCCC2)c2ccccc12
InChIKey: IXZNFUVIMHGHCV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 595.79, ALogP 5.9, HBA 6, HBD 3, PSA 125.46, QED 0.3
Compound (SMILES): CC(C)(C#Cc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1)CC(=O)O
InChIKey: MFWZSPMQCLLWEH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 378.43, ALogP 3.2, HBA 6, HBD 2, PSA 110.69, QED 0.79
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC(C)(c5ccccc5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21
InChIKey: WJTQIMFAFSZXSH-LWMFVPLKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Fatty Acid Synthase (FASN) Inhibition Scintillation Proximity Assay: In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate through a series of reactions by the FASN protein, which contains 7 functional domains and carries out 7 enzymatic reactions to ultimately produce 3H-palmitate. The assay principle is based upon the fact that 3H-acetyl-CoA is hydrophilic and the end product, 3H-palmitate is hydrophobic. The hydrophobic 3H-palmitate binds to scintillation proximity assay (SPA) imaging beads (resulting in light emission from the imaging beads) whereas the hydrophilic 3H-acetyl-CoA does not bind to the imaging beads (and therefore does not result in light emission from the imaging beads).10 μL assay buffer (100 mM KH2PO4 pH 7.5, 1 mM DTT) (20 μL in blanks) was added to a 384-well white Opti Plate plate (Perkin Elmer). 0.9 μL test compound (at concentrations of 30 μM, 10 μM, 3 μM, 1 μM, 0.30 μM, 0.10 μM, 0.03 μM and 0.01 μM)/DMSO and 10 μL hFASN enzyme (full length, 300 ng, purified in house) or 10 μL assay buffer was added to the wells. Then 10 μL 450 μM NADPH (Sigma N7505), 18.75 μM [3H]-acetyl-CoA (Perkin Elmer NET-290L), 150 μM malonyl-CoA (Sigma M4263) were added, mixed and incubated at room temperature for 60 minutes. The reaction was stopped by adding 20 μL Streptavidin coupled imaging beads (25 mg/ml). After incubation for 30 minutes at room temperature in the dark, the 384 well plate was centrifuged at 1500 rpm for 3 minutes and was measured after at least 24 hrs by the LEADseeker, measuring emission using a 610±20 nm pass filter. (Bays, N. W., et al., A simplified scintillation proximity assay for fatty acid synthase activity: development and comparison with other FAS activity assays, J. Biomol. Screen., 2009, pp 636-642, Vol. 14(6).)Raw data generated by the instrument were normalized to % Controlmin values, which were calculated as: % Controlmin=100*(x−mLC)/(mHC−mLC)where mLC and mHC were the means of the low control wells and high control wells on the plate, after manual exclusion of outliers. A plot of Controlmin versus test compound concentration was fitted to a 4-parameter logistic curve using a non-linear least squares regression method. From the plot, an IC50 (concentration at which 50% inhibition is achieved) was calculated. pIC50 values were calculated as −log(IC50), when IC50 is expressed in molar units.
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 531.66, ALogP 5, HBA 5, HBD 0, PSA 70.8, QED 0.35
Compound (SMILES): CC1=C(CSC(=S)N2CCN(C(C)C)CC2)C(=O)c2ccccc2C1=O
InChIKey: BHZMHUYXRNAXJS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.56, ALogP 3.43, HBA 5, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): COc1ncccc1-c1cnn2ccc(N3CCN(C(=O)OC(C)C)CC3)nc12
InChIKey: GOOYSJIWTIHOGW-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 396.45, ALogP 2.47, HBA 8, HBD 0, PSA 85.09, QED 0.67
Compound (SMILES): Nc1c2c(nc3cccc(N4CCN(CCCCc5c[nH]c6ccc(Cl)cc56)CC4)c13)CCCC2
InChIKey: HZBICZZSJMLONN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 488.08, ALogP 5.98, HBA 4, HBD 2, PSA 61.18, QED 0.33
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccncc2)c1
InChIKey: NTJVDTVFWACWNU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 296.33, ALogP 3.14, HBA 5, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): O=C(NC1CCOCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: PADCBPOFYJCNLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.5, ALogP 2.94, HBA 6, HBD 1, PSA 68.62, QED 0.69
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3cnccn3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: DPUIIQSELQWYOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 436.51, ALogP 3.08, HBA 8, HBD 0, PSA 88.77, QED 0.3
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIKey: PXPWJULYAIBUJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.41, ALogP 1.66, HBA 8, HBD 1, PSA 148.28, QED 0.56
Compound (SMILES): COc1cc(-c2ccc3c(n2)CN(c2cnn(CC#N)c2)C3=O)cnc1OC
InChIKey: GJYZEKGSGNPMLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.38, ALogP 2.04, HBA 8, HBD 0, PSA 106.16, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(C)=O)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DYAVJUMLONUWEK-LJVLLLNMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of FITC-GPMQSpTPLNG-OH binding to Plk1 PBD (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 78.42 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1635.52
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)C2c2ccc(Cl)cc2)cc1
InChIKey: RGGPASSYMGEWMZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 491.93, ALogP 5.31, HBA 6, HBD 1, PSA 93.14, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccccc2CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QFLOUMLKTQRCOG-HKITYUSYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human liver vasopressin V1a receptor expressed in HEK293 cell membrane after 1 hr by scintillation counting method
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1096.34
Compound (SMILES): C/C(=N\N=C1\CCC(=O)N1C)c1cc2ccccc2oc1=O
InChIKey: PBVMKEANTDXHJA-CEKGWZEMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by TLC
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 297.31, ALogP 2.17, HBA 5, HBD 0, PSA 75.24, QED 0.48
Compound (SMILES): COc1ccccc1Nc1ncc(F)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1
InChIKey: GNUXXWKKCHYOLW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.42, ALogP 4.26, HBA 5, HBD 2, PSA 90.13, QED 0.67
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(Br)c2)CC1
InChIKey: AZQCSMUIKUPNQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 577.47, ALogP 4.89, HBA 5, HBD 2, PSA 91.4, QED 0.49
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1cccc(Nc2ccc3nccc(-c4ccncc4)c3n2)c1
InChIKey: OCPQIXXNFHDULP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length human ERG expressed in HEK293 cells assessed as reduction in tail current at holding potential of -70 mV after 6 to 7 mins by IonWork patch clamp method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.55, ALogP 4.91, HBA 6, HBD 2, PSA 96.87, QED 0.35
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(C)c4)cccn3n1)C2
InChIKey: LSUDCLLQEMZTFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc(-c4ccncc4)cc3)cc2)C1
InChIKey: LMBJYFYBQXYQJB-OAQYLSRUSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 490.61, ALogP 4.8, HBA 4, HBD 0, PSA 65.87, QED 0.5
Compound (SMILES): NC1=N[C@@](c2cccc(NC(=O)c3ccc(Br)cn3)c2)(C(F)F)COC1
InChIKey: ICJYNQVYBWGPSY-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425.23, ALogP 2.94, HBA 5, HBD 2, PSA 89.6, QED 0.79
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: YCEOZSZHHSXWOQ-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 550.67, ALogP 3.54, HBA 10, HBD 3, PSA 114.44, QED 0.28
Compound (SMILES): Cc1nc2c(N)nc(NCCc3ccccc3)nc2s1
InChIKey: YSKUWASMFFERQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 285.38, ALogP 2.63, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CCOc1cccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)c1
InChIKey: MMIMORBOAOCHNQ-KRWDZBQOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 404.47, ALogP 1.44, HBA 7, HBD 4, PSA 130.4, QED 0.35
Compound (SMILES): S=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: SDCKTNYEQQLVGV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 344.57, ALogP 4.39, HBA 1, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): CC#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: PIQNSFSNNZIAAH-UGKPPGOTSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522.19, ALogP -2.11, HBA 12, HBD 7, PSA 264.37, QED 0.14
Compound (SMILES): O=C(O)/C(S)=C/c1c(F)cccc1Cl
InChIKey: CSCODCXROAAURC-YWEYNIOJSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 232.66, ALogP 2.83, HBA 2, HBD 2, PSA 37.3, QED 0.61
Compound (SMILES): C[C@@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12
InChIKey: ZTTPIMYWVRADFY-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.49, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.52
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCCc1ccnc(N)c1
InChIKey: AFYMTJMYJUBIQQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.63, ALogP 3.96, HBA 7, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCOCC2)nn1
InChIKey: ZLZNAGFOYXQFBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 1.87, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): COc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIKey: SBNVUFMJQUOIKN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human CDK7/cyclin H/MNAT1 after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.48, ALogP 3.77, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(Cl)nc2)c2ccccc2O1
InChIKey: PRURFLSEMNZQKH-GHFFVFNYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.89, ALogP 2.92, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): Cc1nc(N2Cc3cccc(C(=O)NO)c3C2)[nH]c1C
InChIKey: APXXOQCOOOYNJR-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 272.31, ALogP 1.67, HBA 4, HBD 3, PSA 81.25, QED 0.57
Compound (SMILES): CC(C)c1cc(NC2CCCC2)nnc1C(=O)NC1CCCCC1
InChIKey: UVSWVHPDYKIEBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.48, ALogP 4.02, HBA 4, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(Cl)c3c(c2)CN([C@H](C)C2CC2)C3=O)s1
InChIKey: SDQPODDUDFEPDG-SNVBAGLBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 389.91, ALogP 4.48, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: JLBJRGXLGBBLLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 465.51, ALogP 3.8, HBA 8, HBD 0, PSA 106.13, QED 0.16
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CC(=O)NN3CCN(C)CC3)C2=O)cc1
InChIKey: LDXOEUDXAACPHR-PTNGSMBKSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.53, ALogP 1.47, HBA 6, HBD 1, PSA 55.89, QED 0.62
Compound (SMILES): O=S1(=O)N=C(Nc2cc(F)c3[nH]ccc3c2)Nc2c(O)cc(Cl)c(Br)c21
InChIKey: SJIBQJMNWMVZRU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human flag-tagged CD73 Thr376Ala mutant (1 to 552 residues) assessed as reduction in conversion of AMP to adenosine incubated for 10 mins followed by AMP addition measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 459.68, ALogP 4.01, HBA 5, HBD 4, PSA 106.58, QED 0.41
Compound (SMILES): COc1ccc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)c(OC)c1
InChIKey: NLBGRNZBLHWWNJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 = 31110 nM (pChEMBL 4.510000228881836)
Descriptors: MW 392.46, ALogP 3.88, HBA 6, HBD 2, PSA 95.28, QED 0.55
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccn12
InChIKey: SIEFDHTYPNIYLU-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.66, ALogP 2.24, HBA 7, HBD 1, PSA 88.41, QED 0.5
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)CCCCC[n+]1ccccc1.[Br-]
InChIKey: YMXKQXGOJVZLHR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues) ATPase activity expressed in Escherichia coli BL21-CodonPlus-RIL after overnight incubation by BioMol green dye-based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 4.11, HBA 6, HBD 4, PSA 128.57, QED 0.24
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCCN(C(=O)C5CC5)C4)cc3)ccc21
InChIKey: OPAJYYBMMXLCET-LJQANCHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 4.01, HBA 5, HBD 0, PSA 70.8, QED 0.55
Compound (SMILES): Clc1ccc(SSc2nccs2)cc1
InChIKey: VWPWGCSEEUQWCP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 259.81, ALogP 4.6, HBA 4, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): COc1cccc(C2CC(c3cc4ccccc4o3)=Nc3ccccc3S2)c1
InChIKey: SHQVXXXYCKKTGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 385.49, ALogP 6.8, HBA 4, HBD 0, PSA 34.73, QED 0.39
Compound (SMILES): CCn1nc(Cl)c2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: UVJRTECDQCPOJU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.91, ALogP 4.68, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): C#CCn1cc(N2Cc3nc(-c4cnc(OC)c(OC)c4)ccc3C2=O)cn1
InChIKey: UXCHQKTUBQWVTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 375.39, ALogP 2.15, HBA 7, HBD 0, PSA 82.37, QED 0.64
Compound (SMILES): COc1ccc(-c2cn3cc(C(=O)NCCc4ccc(O)cc4)cc(N)c3n2)cc1OC.Cl
InChIKey: RKFGMEAPBDTCCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.28, HBA 7, HBD 3, PSA 111.11, QED 0.41
Compound (SMILES): COc1cccc(C2OC(c3ccc(S(=O)(=O)NC(C)=O)cc3)=NN2C(C)=O)c1
InChIKey: CPEQGTWOIWIAFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 8952 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.44, ALogP 1.76, HBA 7, HBD 1, PSA 114.37, QED 0.79
Compound (SMILES): CCOc1ccc(Cc2ccc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: KOGRKDBRWPGZLP-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full-length human SGLT2 expressed in CHO cells assessed as decrease in [14C]-methyl alpha-D-glucopyranoside uptake after 1 hr by liquid scintillation counting method
Measurement: IC50 = 12.17 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.43, ALogP 0.9, HBA 7, HBD 5, PSA 119.61, QED 0.5
Compound (SMILES): COc1cccc(Cl)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: FCSCFWYIKCPJJF-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 538.05, ALogP 2.85, HBA 7, HBD 2, PSA 104.09, QED 0.43
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2=CCNCC2)c2ccc3cccnc3c21
InChIKey: JYUPQENJPIJLSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 389.48, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1cccc(C#N)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: FYUSOWPRMPEAQK-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 512.62, ALogP 2.37, HBA 7, HBD 2, PSA 118.65, QED 0.47