lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)[C@H]1CCOC1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: LIWAJZABLZTPLL-DOEKTCAHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 632.78, ALogP 1.33, HBA 9, HBD 2, PSA 137.95, QED 0.3
Compound (SMILES): FC(F)(F)c1ccnc(NC2CCNCC2)c1
InChIKey: LHUHSNIYAGFCJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd = 989000 nM (pChEMBL 3)
Descriptors: MW 245.25, ALogP 2.26, HBA 3, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): C[C@@H](N[C@H]1CCCN(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: QBQBXEMKPWRLDT-KJHBKDRRSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH (1 to 84 residues) production in presence of Cacl2 by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 374.48, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): COc1ccc2ccccc2c1C1c2c(n[nH]c2C)Oc2nc3c(c(N)c21)CCCC3
InChIKey: VOAWRSAQXWYEAL-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 = 11350 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.49, ALogP 5.02, HBA 5, HBD 2, PSA 86.05, QED 0.43
Compound (SMILES): COc1ccccc1C1CC(c2cc3ccccc3o2)=Nc2ccccc2S1
InChIKey: DVNAYPFKCCRMBK-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 385.49, ALogP 6.8, HBA 4, HBD 0, PSA 34.73, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2cccc([N+](=O)[O-])c2)nn1)C(=O)NO
InChIKey: XOPIICWCRSIVQC-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.42, ALogP 0.95, HBA 8, HBD 4, PSA 164.31, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: URFOXXOWTXCCIV-HIXWXFOZSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 4123.6
Compound (SMILES): COc1ccccc1CCNCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
InChIKey: HACFRNKGCCKTCX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from adrenergic beta1 receptor in Wistar rat cortex incubated for 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 419.48, ALogP 3.53, HBA 6, HBD 2, PSA 80.93, QED 0.32
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(N(C)C)nc4)cccn3n1)C2
InChIKey: JTZXPIQSOSMKQQ-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.51, ALogP 3.04, HBA 8, HBD 1, PSA 76.17, QED 0.55
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(Cc1ccc(-c3ccccc3)cc1)CC(C(=O)O)C2=O
InChIKey: WCAKRNHRTODWJW-HSTJUUNISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase subunit GyrA/GyrB supercoiling activity using relaxed pBR322 DNA incubated for 15 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.57, ALogP 4.19, HBA 6, HBD 2, PSA 96.1, QED 0.47
Compound (SMILES): Cc1cccc(F)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: OJZHUSZOIDQJKZ-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 505.6, ALogP 2.64, HBA 6, HBD 2, PSA 94.86, QED 0.48
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCc1ccnc(N)c1
InChIKey: NSRYVENXPHKFFN-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 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.6, ALogP 3.57, HBA 7, HBD 3, PSA 99.25, QED 0.3
Compound (SMILES): O=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1
InChIKey: CZOPBHFGGXCMCI-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by fluorescence polarization assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 448.53, ALogP 4.34, HBA 6, HBD 1, PSA 75.42, QED 0.44
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCC1CCNCC1
InChIKey: BVPYMBDFKWACIV-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 431.61, ALogP 3.35, HBA 6, HBD 3, PSA 72.37, QED 0.39
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cc(C(=O)O)ccc4F)c3c2)n1
InChIKey: FSVMVFNAUYVDDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.46, ALogP 4.1, HBA 5, HBD 3, PSA 94.14, QED 0.42
Compound (SMILES): CN(C)CCCN(C)c1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: FRWQFENAPABQKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.51, ALogP 5.7, HBA 4, HBD 1, PSA 48.05, QED 0.39
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1C1CCCC1
InChIKey: HGDUEYLUDLIIKW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 7.45, HBA 3, HBD 2, PSA 81, QED 0.27
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(CN2CCCC2)c1
InChIKey: AZXLQZRYJYKHRF-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 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 272.35, ALogP 3.26, HBA 4, HBD 1, PSA 49.5, QED 0.93
Compound (SMILES): Cc1ccc(-c2c[nH]c3ccc(-c4cncc(NCCN(C)C)n4)cc23)cc1
InChIKey: NHWNYDXOYLBMJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.49, ALogP 4.57, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): N#CC1(C(=O)N2CC[C@@H](CN3C(=O)C4(CC4)N=C3c3ccc(-c4ccc5occc5c4)cc3)C2)CC1
InChIKey: SKEFRAXCEDZKOL-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 478.55, ALogP 4.37, HBA 5, HBD 0, PSA 89.91, QED 0.54
Compound (SMILES): CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(S(=O)(=O)CCOCc2ccc(C#N)cc2)n1-c1ccc(F)cc1
InChIKey: NCYAPTBJAWKGTG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHOK1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 572.49, ALogP 6.51, HBA 6, HBD 0, PSA 84.98, QED 0.21
Compound (SMILES): CC(=O)Nc1c2c(nc3cccc(N4CCN(CCCCc5c[nH]c6ccc(C#N)cc56)CC4)c13)CCCC2
InChIKey: KZAZYFSRRHJPAS-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 = 93.37 nM (pChEMBL 7.03000020980835)
Descriptors: MW 520.68, ALogP 5.57, HBA 5, HBD 2, PSA 88.05, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1
InChIKey: PDYAMQHTGHCSMX-HXUWFJFHSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.5, ALogP 3.6, HBA 3, HBD 4, PSA 108.07, QED 0.45
Compound (SMILES): Cl.Cl.O=C(Nc1ccc2[nH]ncc2c1)c1ccc(-c2ccccc2)c(CN2CCCCC2)c1
InChIKey: IMNINDUDZZZGAO-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 410.52, ALogP 5.47, HBA 3, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2cccnc2)nn1)C(=O)NO
InChIKey: OPHOSGZROTWAMJ-AWEZNQCLSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 361.41, ALogP 0.44, HBA 7, HBD 4, PSA 134.06, QED 0.4
Compound (SMILES): COc1ccc(-c2cn3cc(-c4ccco4)ccc3n2)cc1OC
InChIKey: NDGKVBFHJMJHQS-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 320.35, ALogP 4.28, HBA 5, HBD 0, PSA 48.9, QED 0.56
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3cccnc3)CC2)c1
InChIKey: JIJBNIDXXFLZNZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.48, ALogP 2.61, HBA 4, HBD 1, PSA 44.29, QED 0.87
Compound (SMILES): C=CCN(CC=C)C(=S)SCC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: TZVUJUJPHWEORC-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 = 14110 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.5, ALogP 4.07, HBA 4, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): Cc1cccc(C)c1Cn1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: YFIWEKQOHPMODI-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.47, ALogP 1.66, HBA 6, HBD 4, PSA 121.17, QED 0.4
Compound (SMILES): CS(=O)(=O)NC1CCN(CCCN2CCCc3c(ccnc3Nc3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: WGXRDTYAAXPNNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 540.52, ALogP 3.92, HBA 6, HBD 2, PSA 94.64, QED 0.53
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3csc4ccccc34)SC2=S)CC1
InChIKey: VDFSMKSSWLQDMI-YBEGLDIGSA-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 432.6, ALogP 2.38, HBA 7, HBD 1, PSA 55.89, QED 0.59
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: BAMWYPCZJUTPAE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 405.5, ALogP 2.63, HBA 5, HBD 1, PSA 75.43, QED 0.71
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(C)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)C(C)C)CCSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OGPLMHBEJNWTFU-FZZBWBKVSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of human His-tagged YAP (50 to 171 residues) interaction with human GST-tagged TEAD1 (194 to 411) expressed in Escherichia coli BL21(DE3) incubated for 30 mins measured by SPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2019.95
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21
InChIKey: UGDFYGPIWKIVNH-MOPGFXCFSA-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 416.57, ALogP 2.53, HBA 6, HBD 2, PSA 79.62, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: WBBLXLACEVDRFZ-HXUWFJFHSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 538.05, ALogP 2.85, HBA 7, HBD 2, PSA 104.09, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=S)Nc1cccc(F)c1)(C3)C2
InChIKey: QGMVKKBWMIVJLR-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 332.49, ALogP 4.86, HBA 1, HBD 2, PSA 24.06, QED 0.76
Compound (SMILES): Cl.O=C1/C(=C/c2ccncc2)Cc2ccc(O)cc21
InChIKey: AEZSXYCRZSEFFX-RRAJOLSVSA-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 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 237.26, ALogP 2.61, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): O=S(=O)(CC1CC1)c1nnc(-c2cc(F)c(-c3cnc(Oc4ccccc4C(F)(F)F)c(Cl)c3)cc2F)[nH]1
InChIKey: ARCUVPSLBZWKRK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 570.93, ALogP 6.46, HBA 6, HBD 1, PSA 97.83, QED 0.26
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccccc21
InChIKey: AEUZLDSGYXKDAO-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.43, ALogP 2.66, HBA 7, HBD 1, PSA 110.06, QED 0.63
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCCOC(c3ccccc3)c3ccc(C(F)(F)F)cc3)cc2)S1
InChIKey: HESVXOUMBGSLJG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of recombinant human FFAR1 expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium flux measured after 20 secs for 100 secs by FLIPR assay
Measurement: EC50 = 11330 nM (pChEMBL 4.949999809265137)
Descriptors: MW 501.53, ALogP 5.78, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): N#Cc1ccc(O[C@@H]2[C@@H]3CC(=O)[C@@H]3C[C@H]2N2CCC[C@@H](N)C2)cc1
InChIKey: ZHFFQIKHYAWUBX-OAIGWWADSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.41, ALogP 1.71, HBA 5, HBD 1, PSA 79.35, QED 0.91
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2cc(Cl)ccc2O1
InChIKey: NAONRRZGNCDMJJ-RJHJHSSFSA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.97, ALogP 3.71, HBA 6, HBD 2, PSA 79.62, QED 0.6
Compound (SMILES): COC(C)(C)/C=C/C[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C3=C(O[C@H](C(C)(C)O)C3)[C@@]1(C(=O)C(C)C)C2=O
InChIKey: CYXSZGQGRZPZSF-IFMSNOOTSA-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 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 582.82, ALogP 7.26, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc(OCC(=O)NC2CCN(CCN)CC2)cc1
InChIKey: QNNSRJUSOTYXFV-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.65, ALogP 1.49, HBA 7, HBD 4, PSA 109.47, QED 0.29
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CCOC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21
InChIKey: MUYLYGDFLYUIJG-COBFLCELSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 497.6, ALogP 3.25, HBA 6, HBD 0, PSA 80.03, QED 0.54
Compound (SMILES): CC1=C(CSC(=S)NCc2ccccn2)C(=O)c2ccccc2C1=O
InChIKey: FMLZVVZQJNTBIR-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 368.48, ALogP 3.59, HBA 5, HBD 1, PSA 59.06, QED 0.83
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCC[N+](C)(C)C)cc1.[I-]
InChIKey: DAZYYOOCMSQRCP-UHFFFAOYSA-M
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (M1 to L801 residues) PHD2/3 deletion mutant (unknown origin) demethylation activity preincubated for 10 mins followed by peptide addition measured after 3 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.54, ALogP 5.48, HBA 3, HBD 0, PSA 39.44, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)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](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O)C(=O)O
InChIKey: FRCOQHMQIMYAGG-FWTLDDLOSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.224 nM (pChEMBL 9.649999618530273)
Descriptors: MW 4692.36
Compound (SMILES): N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: MUDCSDZFYFJVTN-OWOJBTEDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.94, ALogP 4.59, HBA 3, HBD 2, PSA 69.24, QED 0.37
Compound (SMILES): COc1ccccc1C(O)c1cc(O)cc(-c2c(C)noc2C)c1
InChIKey: CYLYSMPUMNAUQD-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 325.36, ALogP 3.75, HBA 5, HBD 2, PSA 75.72, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2c(C)cccc2Cl)cc1C#Cc1cnc2ccccc2c1
InChIKey: ZQOBVMHBVWNVBG-UHFFFAOYSA-N
Target: BCR/ABL1 (CHIMERIC PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of BCR-ABL E255V mutant phosphorylation in mouse BaF3 cells incubated for 4 hrs by immunoblotting analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 453.93, ALogP 4.98, HBA 3, HBD 2, PSA 71.09, QED 0.33
Compound (SMILES): Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: QMHBAHUWFWDGDO-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 467.66, ALogP 5.63, HBA 4, HBD 2, PSA 61.18, QED 0.36
Compound (SMILES): CN1C(=O)CCc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCOCC4)c3)cc21.Cl
InChIKey: RHNMCBHIVQVZRT-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 455.56, ALogP 4.35, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): N#CCNC(=O)[C@H](CC1CC1)NC(=O)c1ccc(F)cc1
InChIKey: ILNQQBJMSHRGQJ-ZDUSSCGKSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 289.31, ALogP 1.36, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): S=C(NCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZKQUPMKECRYQAG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 530.89, ALogP 6.19, HBA 2, HBD 4, PSA 48.12, QED 0.19
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(OC)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](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: PUNYDJZGIIMRPF-WPUQGRPTSA-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 = 2109 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1825.89
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)C2c2ccccc2)cc1
InChIKey: XYPZYJIUWYCFNP-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.48, ALogP 4.65, HBA 6, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCN(c2ncccc2[N+](=O)[O-])C1
InChIKey: IUXNCGRUHMYCFX-JTQLQIEISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 308.34, ALogP 2.09, HBA 6, HBD 1, PSA 97.6, QED 0.68
Compound (SMILES): O=C(NCC(O)C(F)(F)F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: CTUIYDCKYYFCAL-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 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 446.43, ALogP 2.68, HBA 6, HBD 2, PSA 79.62, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)NC1(C#N)CC1
InChIKey: OMYBZQPKLXWLLC-AWEZNQCLSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.36, ALogP 2.14, HBA 3, HBD 2, PSA 81.99, QED 0.84
Compound (SMILES): Nc1cccnc1N1CCC(C(=O)Nc2ccc(-n3nccn3)c(Cl)c2)CC1
InChIKey: DECWMEUVVFELTP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 397.87, ALogP 2.75, HBA 7, HBD 2, PSA 101.96, QED 0.7
Compound (SMILES): CNC(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC2(C)C
InChIKey: QOZUICSVLJMIDW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.4, ALogP 0.64, HBA 7, HBD 3, PSA 122.55, QED 0.69
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1
InChIKey: WUPSCSBDGJQCQR-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 = 100 nM (pChEMBL 7)
Descriptors: MW 405.46, ALogP 5.79, HBA 3, HBD 2, PSA 81, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN([C@H]2CCOC2)S(C)(=O)=O)cc1OC
InChIKey: FGKXJGUBTVZIAF-AYRHNUGRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 641.81, ALogP 1.49, HBA 9, HBD 2, PSA 151.78, QED 0.28
Compound (SMILES): Cc1cccc(-c2c[nH]c3ccc(-c4cncc(NCCN(C)C)n4)cc23)c1
InChIKey: JWYMKPOZFIRRBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.49, ALogP 4.57, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)CS(=O)(=O)F
InChIKey: MGAGNLOPCIZNFW-ZJZGAYNASA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 597.76, ALogP 2.88, HBA 7, HBD 4, PSA 196.22, QED 0.06
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3n[nH]c4ccccc34)cc2)C1
InChIKey: KZHNVIJSQASLJE-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 453.55, ALogP 3.61, HBA 4, HBD 1, PSA 81.66, QED 0.64
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN([C@H]1CCOC1)S(C)(=O)=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XIDORPCJAFAKAX-AYRHNUGRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 626.75, ALogP 1.38, HBA 9, HBD 2, PSA 176.46, QED 0.22
Compound (SMILES): CCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: GVVRKSVDMPPUCC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-NPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 421.55, ALogP 3.06, HBA 6, HBD 3, PSA 113.08, QED 0.42
Compound (SMILES): Fc1ccc(NC(=S)NCCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: AVRJPCDWLCIQKO-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 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 332.49, ALogP 4.72, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): CCCN(CCC)C(=S)SCc1cc(OC)c2ccccc2c1OC
InChIKey: HPYQWJUDSGZAFU-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 = 15660 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.58, ALogP 5.5, HBA 4, HBD 0, PSA 21.7, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-JOCHJYFZSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc(OCC(=O)N2CCNCC2)cc1
InChIKey: LIRYRUVVBANVRT-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 416.55, ALogP 1.38, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): O=C(NC1CCN(c2nccc(Nc3ccc(F)cc3)n2)CC1)c1ccc(F)cc1
InChIKey: NEBBTDSNFRYMNZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 151.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.44, ALogP 3.9, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): CC(O)(CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1)C1CC1
InChIKey: YZIQRCMGQCJPAB-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 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 432.52, ALogP 2.92, HBA 6, HBD 2, PSA 79.62, QED 0.6
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2cc(C(F)(F)F)ccc2o1
InChIKey: ONXUVVDDBCZNTM-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 = 1 nM (pChEMBL 9)
Descriptors: MW 391.35, ALogP 4.22, HBA 5, HBD 2, PSA 78.6, QED 0.51
Compound (SMILES): CCCCNc1cc(C(C)C)c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn1
InChIKey: YIRUNGRUPPDHPT-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 370.54, ALogP 4.51, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2cccc(F)c2O1
InChIKey: NOABPQVUXAKQPZ-XWQVQCDNSA-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 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.51, ALogP 3.2, HBA 6, HBD 2, PSA 79.62, QED 0.62
Compound (SMILES): CCC(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccccc1
InChIKey: XMUNXIMVVHMCPT-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 = 50248 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.55, ALogP 5.36, HBA 1, HBD 2, PSA 24.06, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2nc(CC3CCCCC3)c(-c3ccc(S(=O)(=O)NC(C)(C)C)c4ccccc34)s2)cc1
InChIKey: SLMOKTWBUBMWJO-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 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 667.92, ALogP 6.89, HBA 7, HBD 2, PSA 122.3, QED 0.19
Compound (SMILES): Cc1[nH]nc2c1C(c1cccnc1)c1c(nc3c(c1N)CCCC3)O2
InChIKey: CJILKXHDHRCEFS-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 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 333.39, ALogP 3.26, HBA 5, HBD 2, PSA 89.71, QED 0.56
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(-c5ccccc5)cc4)c3c2)n1
InChIKey: ZNOHZAFAPWYALF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.56, ALogP 5.93, HBA 4, HBD 2, PSA 56.84, QED 0.33
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21
InChIKey: KYFZEWZCYBWMGN-SFHVURJKSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.57, ALogP 3.62, HBA 5, HBD 0, PSA 70.8, QED 0.58
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2c(C)cc(=O)oc12
InChIKey: FTXZVIKKXFTQEP-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.4, ALogP 5.2, HBA 6, HBD 0, PSA 62.99, QED 0.26
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCSSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: DQAHFXNORWIJPU-NKQBFHEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1147.48
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4C(C)C)C3)nc12
InChIKey: PPCFNAVIMUQHPB-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.49, ALogP 4.59, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: GVVQPWOGDUQQIP-KKASSDGMSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.76, ALogP 1.87, HBA 6, HBD 6, PSA 182.43, QED 0.16
Compound (SMILES): Cc1cc(CN2CCOCC2)ccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: JTOAKYPOVGNGDU-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.52, ALogP 4.14, HBA 4, HBD 2, PSA 84.24, QED 0.5
Compound (SMILES): c1coc(-c2ccc3nc(-c4ccco4)cn3c2)c1
InChIKey: VZMLEJMFQJTUSD-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 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 250.26, ALogP 3.85, HBA 4, HBD 0, PSA 43.58, QED 0.54
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(CCCc1ccccc1)CC(C(=O)O)C2=O
InChIKey: IYAYGXLYWHDHIR-KKFHFHRHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase subunit GyrA/GyrB supercoiling activity using relaxed pBR322 DNA incubated for 15 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 455.53, ALogP 2.96, HBA 6, HBD 2, PSA 96.1, QED 0.59
Compound (SMILES): O=C(CCN1CCN(C(=O)OCc2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: GTFVEZZORVMSHM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) assessed as decrease in choline release
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.44, ALogP 2.65, HBA 6, HBD 1, PSA 95.85, QED 0.63
Compound (SMILES): Clc1cccc(Cn2cc(C3=CCNCC3)c3ccc4cccnc4c32)c1
InChIKey: SJNBBQFPXXWBOK-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 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.89, ALogP 5.27, HBA 3, HBD 1, PSA 29.85, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1[C@H](C)c3ccc(OC)c(OC)c3CN1CC2
InChIKey: VRSRXLJTYQVOHC-ASSNKEHSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 24090 nM (pChEMBL 4.619999885559082)
Descriptors: MW 369.46, ALogP 3.94, HBA 5, HBD 0, PSA 40.16, QED 0.82