lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(C)N(CC)/C(=N\N=C(/C)c2cc3ccccc3oc2=O)C1
InChIKey: BMKMNIYHCFBKMM-VUYAUAEQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TLC
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.43, ALogP 3.48, HBA 6, HBD 0, PSA 84.47, QED 0.34
Compound (SMILES): Nc1cccnc1N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: LYPFTOMNPDGATJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of cIAP2 fused MALT1 (unknown origin) expressed in HEK293 cells assessed as suppression of NF-kB activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 348.81, ALogP 3.31, HBA 4, HBD 2, PSA 71.25, QED 0.89
Compound (SMILES): Cc1ccc(-c2ccccc2)cc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1
InChIKey: UTVHBHGNARQRMH-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.45, ALogP 4.96, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: CJQGLLUJIVNREL-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His6-SUMO-tagged SIRT2 (38 to 356 residues) expressed in Escherichia coli BL21 using H3K9AcWW as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by HPLC analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 581.87, ALogP 8.71, HBA 4, HBD 3, PSA 79.46, QED 0.1
Compound (SMILES): Cc1nc2c(N)nc(NCc3ccccc3)nc2s1
InChIKey: LCFLUTLCEWLMIC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241,385 from human A2A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 271.35, ALogP 2.59, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccc3)nc2)c2ccccc2O1
InChIKey: OVPOJSHGCBQPJW-XTIMDYPVSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.52, ALogP 3.06, HBA 6, HBD 2, PSA 79.62, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CCCc3ccccc3)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: ZGLKRNQYRQCDLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 674.81, ALogP 4.98, HBA 11, HBD 2, PSA 126.62, QED 0.18
Compound (SMILES): CNC(=O)c1nc(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)cnc1N
InChIKey: ZXWFXYNECDHLJA-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.44, ALogP 2.15, HBA 5, HBD 2, PSA 101.21, QED 0.86
Compound (SMILES): Cc1[nH]nc2c1C(c1ccccc1)c1c(nc3c(c1N)CCCC3)O2
InChIKey: OMYCYCMCFWGJPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 332.41, ALogP 3.86, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC#N)c1
InChIKey: WXIQGHCEJQTZKF-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human 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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.38, ALogP 2.99, HBA 3, HBD 2, PSA 81.99, QED 0.75
Compound (SMILES): CC(C)(C#Cc1c(Cl)cc(N2CCOc3ncnc(N)c3C2=O)cc1Cl)CC(=O)O
InChIKey: JZLKRVMGHRFITJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse 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 = 10 nM (pChEMBL 8)
Descriptors: MW 449.29, ALogP 3.26, HBA 6, HBD 2, PSA 118.64, QED 0.69
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4cccc(F)c4)CC3)c2)cc1
InChIKey: HEZVYNJVGLSNSY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 419.46, ALogP 3.68, HBA 4, HBD 1, PSA 75.87, QED 0.68
Compound (SMILES): COc1cc(-c2ccc3c(n2)[C@H](C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIKey: DREWJJJKWOJZQM-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP1 cells assessed as inhibition of MCP1-induced Akt phosphorylation at Ser-47 residue preincubated for 1 hr followed by MCP1 stimulation for 3 mins by FACS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.39, ALogP 3.64, HBA 7, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-FGZHOGPDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from recombinant human muscarinic M1 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): COc1cc(N2CCOc3ncnc(N)c3C2=O)ccc1C#CC(C)(C)CC(=O)O
InChIKey: VLPALRSKVABSQF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse 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 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 410.43, ALogP 1.96, HBA 7, HBD 2, PSA 127.87, QED 0.73
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](CCCCN)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: YXVPZXJPVYCMMG-HIXWXFOZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0525 nM (pChEMBL 10.279999732971191)
Descriptors: MW 4138.62
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)CCC[C@H]2S1(=O)=O
InChIKey: KUEMKDZBSBUMIV-OXQOHEQNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Binding affinity to human autoBACE2 using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins by HTRF assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.47, ALogP 2.62, HBA 6, HBD 3, PSA 124.48, QED 0.6
Compound (SMILES): Cc1c(S(=O)(=O)NC(C)(C)C)ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c1OC(F)F
InChIKey: NSAOHDFDPAPARQ-IYARVYRRSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 613.75, ALogP 5.51, HBA 7, HBD 3, PSA 134.69, QED 0.32
Compound (SMILES): COc1cc(-c2nnc(S(=O)(=O)N3CCC3)[nH]2)ccc1-c1cnc(OCC(C)C)c(Cl)c1
InChIKey: KHGMUIWVIUCUBB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells at holding potential of -50 mV followed by voltage step to -120 mV by PatchXpress electrophysiology assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 477.97, ALogP 3.62, HBA 7, HBD 1, PSA 110.3, QED 0.53
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCCC6)CC3)c2c1
InChIKey: YOZKDYTZTOXPRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 492.67, ALogP 5.58, HBA 5, HBD 2, PSA 84.97, QED 0.27
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: HLQOIFRHFGXHDY-AZOCGYLKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1025.22
Compound (SMILES): FC(F)(F)c1ccc(-c2c[nH]c3ccc(-c4cncc(OC5CCNCC5)n4)cc23)cc1
InChIKey: YRKXZCVFINEWAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 438.45, ALogP 5.44, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)nc2)c2ccccc2O1
InChIKey: VZUWLKKPSZQUHU-LCODYBDSSA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 433.51, ALogP 2.45, HBA 7, HBD 2, PSA 92.51, QED 0.64
Compound (SMILES): Cc1cccc(CN2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)c1
InChIKey: IKUNQLFLXBIGIL-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 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.52, ALogP 3.52, HBA 3, HBD 1, PSA 31.4, QED 0.85
Compound (SMILES): O=C(N[C@H]1CCOC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: VIYPRJAMPKULOX-XTIMDYPVSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 434.5, ALogP 1.91, HBA 7, HBD 2, PSA 88.85, QED 0.64
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccccc3[N+](=O)[O-])O2)cc1
InChIKey: MHPVZCRBXYMPDD-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 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 432.41, ALogP 1.66, HBA 8, HBD 1, PSA 148.28, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#N
InChIKey: QFHMUOZJQAMEOC-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human 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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 291.33, ALogP 1.61, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2cc(F)ccc2O1
InChIKey: KUYMSRXPCRSGHT-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 450.51, ALogP 3.2, HBA 6, HBD 2, PSA 79.62, QED 0.62
Compound (SMILES): C[C@@H](N[C@H]1CCCN(c2cccc(OC(F)(F)F)c2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: KOUIRXMKXKYCHY-QFZUCXBQSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in CHO cells assessed as increase in intracellular calcium mobilization after 1 hr by Fura-2 dye-based fluorescence assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.47, ALogP 6.06, HBA 3, HBD 1, PSA 24.5, QED 0.55
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1N1CCCCS1(=O)=O)c(O)c2=O
InChIKey: SPQKOMZYUIKCAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.52, ALogP 1.21, HBA 8, HBD 2, PSA 130.83, QED 0.67
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(N)cc4)c3c2)n1
InChIKey: AHTFFUBCDIKLDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 372.48, ALogP 3.85, HBA 5, HBD 3, PSA 82.86, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)CS(=O)(=O)F
InChIKey: PUAFVTOCEGSAJG-CQJMVLFOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 613.8, ALogP 1.71, HBA 7, HBD 5, PSA 176.56, QED 0.12
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)ncn1-c1ccccc1
InChIKey: HMVGILOURREGCW-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 presence 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): Cc1noc(C)c1-c1cc(O)cc(C(O)c2cccc(F)c2)c1
InChIKey: AEUXCRHXIFANPN-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.33, ALogP 3.88, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): NC1=NC(c2c(F)ccc(NC(=O)c3ccc(Br)cn3)c2F)(C(F)F)COC1
InChIKey: VIYMANLLXZUNSR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing human APP751 assessed as decrease in amyloid beta 40 levels after 24 hrs by MSD electrochemiluminescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.21, ALogP 3.22, HBA 5, HBD 2, PSA 89.6, QED 0.69
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3ccccc3C#N)CC2)ccc2c(C)cc(=O)oc12
InChIKey: NWIRGQYCKXNQHB-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 459.55, ALogP 4.16, HBA 7, HBD 0, PSA 86.78, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1
InChIKey: PBUFMZMUQKRGQZ-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 428.56, ALogP 3.14, HBA 4, HBD 4, PSA 125.14, QED 0.4
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(Br)cc3)CC2)c1
InChIKey: FJRATRZCKRHGNF-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 419.39, ALogP 3.98, HBA 3, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CC(F)(F)C2)c2ccccc12)C(F)(F)F
InChIKey: HCTASJAOJYRGPC-AWEZNQCLSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 605.65, ALogP 5.28, HBA 6, HBD 3, PSA 108.39, QED 0.29
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), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in CHO cells assessed as increase in intracellular calcium mobilization after 1 hr by Fura-2 dye-based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.49, ALogP 5.02, HBA 5, HBD 2, PSA 86.05, QED 0.43
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: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]GLP-1 from human GLP1R expressed in HEK293 cell membranes after 180 mins by microbeta counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 4123.6
Compound (SMILES): COc1ccccc1CCNCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
InChIKey: HACFRNKGCCKTCX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at adrenergic beta2 receptor in isolated guinea pig trachea assessed as inhibition of isoprenaline-induced bronchodilation incubated for 20 mins
Measurement: Kd = 21.43 nM (pChEMBL 7.670000076293945)
Descriptors: MW 419.48, ALogP 3.53, HBA 6, HBD 2, PSA 80.93, QED 0.32
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), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of mouse KLK7 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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 505.6, ALogP 2.64, HBA 6, HBD 2, PSA 94.86, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1
InChIKey: CZOPBHFGGXCMCI-JOCHJYFZSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 translation in human THP-1 cells by AlphaLISA assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.53, ALogP 4.34, HBA 6, HBD 1, PSA 75.42, QED 0.44
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 1426 nM (pChEMBL 5.849999904632568)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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), 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 = 1584.89 nM (pChEMBL 5.800000190734863)
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 = 3235.94 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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.49, ALogP 4.57, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): CC(=O)Nc1c2c(nc3cccc(N4CCN(CCCCc5c[nH]c6ccc(C#N)cc56)CC4)c13)CCCC2
InChIKey: KZAZYFSRRHJPAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 392.5, ALogP 3.6, HBA 3, HBD 4, PSA 108.07, QED 0.45
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 USP7 (unknown origin) using GST-Ub52-flag substrate incubated for 1 hr by fluorimetry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: Binding affinity to human GST-tagged TEAD1 (194 to 411) expressed in Escherichia coli BL21(DE3) by SPR assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
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 renin in human plasma by radioimmunoassay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
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), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of mouse KLK7 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.05, ALogP 2.85, HBA 7, HBD 2, PSA 104.09, QED 0.43
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells at holding potential of -50 mV followed by voltage step to -120 mV by PatchXpress electrophysiology assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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: Assay for Inhibition of ALK Tyrosine Kinase Activity: The inhibition of ALK tyrosine kinase activity can be demonstrated using known methods. For example, in one method, compounds can be tested for their ability to inhibit kinase activity of baculovirus-expressed ALK using a modification of the ELISA protocol reported for trkA in Angeles, T. S. et al., Anal. Biochem. 1996, 236, 49-55, which is incorporated herein by reference. Phosphorylation of the substrate, phopholipase C-gamma (PLC-γ) generated as a fusion protein with glutathione-S-transferase (GST) as reported in rotin, D. et al., EMBO J. 1992, 11, 559-567, which is incorporated by reference, can be detected with europium-labeled anti-phosphotyrosine antibody and measured by time-resolved fluorescence (TRF). In this assay, 96-well plate is coated with 100 μL/well of 10 μg/mL substrate (phospholipase C-γ in tris-buffered saline (TBS). The assay mixture (total volume=100 μL/well) consisting of 20 nM HEPES (pH 7.2, 1 μMATP (Km level), 5 nM MnCl2, 0.1% BSA, 2.5% DMSO, and various concentrations of test compound is then added to the assay plate. The reaction is initiated by adding the enzyme (30 ng/mL ALK) and is allowed to proceed at 37 degrees C. for 15 minutes. Detection of the phosphorylated product can be performed by adding 100 μL/well of EuN1 labeled PT66 antibody (Perkim Elmer # AD0041). Incubation at 37° C. for one hour, followed by addition of 100 μL enhancement solution (for example Wallac #1244-10). The plate is gently agitated and after thirty minutes, the fluorescence of the resulting solution can be measured (for example using EnVision 2100 multilabel plate reader from Perkin Elmer).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 388.43, ALogP 2.66, HBA 7, HBD 1, PSA 110.06, QED 0.63
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells at holding potential of -80 mV after 5 mins by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 1.71, HBA 5, HBD 1, PSA 79.35, QED 0.91
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 (L88 to G353 residues) ARID/PHD1/2/3 deletion mutant (unknown origin) demethylation activity preincubated for 10 mins followed by peptide addition measured after 4 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 394.54, ALogP 5.48, HBA 3, HBD 0, PSA 39.44, QED 0.26
Compound (SMILES): N=C(N)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: MUDCSDZFYFJVTN-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 0.017 nM (pChEMBL 10.770000457763672)
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 = 269.15 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 T315I mutant phosphorylation in mouse BaF3 cells incubated for 4 hrs by immunoblotting analysis
Measurement: IC50 = 1967 nM (pChEMBL 5.710000038146973)
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: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 467.66, ALogP 5.63, HBA 4, HBD 2, PSA 61.18, QED 0.36
Compound (SMILES): N#CCNC(=O)[C@H](CC1CC1)NC(=O)c1ccc(F)cc1
InChIKey: ILNQQBJMSHRGQJ-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human 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 = 4100 nM (pChEMBL 5.389999866485596)
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), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse 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 = 1166.7 nM (pChEMBL 5.929999828338623)
Descriptors: MW 530.89, ALogP 6.19, HBA 2, HBD 4, PSA 48.12, QED 0.19
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 = 2200 nM (pChEMBL 5.659999847412109)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human 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 = 140 nM (pChEMBL 6.849999904632568)
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 cIAP2 fused MALT1 (unknown origin) expressed in HEK293 cells assessed as suppression of NF-kB activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 HIV1 integrase strand transfer activity
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.4, ALogP 0.64, HBA 7, HBD 3, PSA 122.55, QED 0.69
Compound (SMILES): Cc1cccc(-c2c[nH]c3ccc(-c4cncc(NCCN(C)C)n4)cc23)c1
InChIKey: JWYMKPOZFIRRBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 597.76, ALogP 2.88, HBA 7, HBD 4, PSA 196.22, QED 0.06
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to wild-type human PIK3Cbeta (P118 to S1070 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58
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 = 1900 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: In Vitro Histone Deacetylase Assay I: The probe binding HDAC11 assay was performed using a time resolved fluorescence (TRF) assay format. Recombinant N-terminal GST tag full-length human HD AC 11 was expressed and purified from baculovirus in Sf9 insect cells (SignalChem, #H93-30G-1000). Each assay was performed in 1536 black well microplates (Corning, #3936) in a final volume of 8 μL in assay buffer containing 50 mM HEPES (pH 7.5), 50 mM KCl, 50 mM NaCl, 0.5 mM GSH (L-Glutathione reduced, Sigma #G4251), 0.03% BGG (0.22 μM filtered, Sigma, #G7516-25G), and 0.01% Triton X-100 (Sigma, #T9284-10L). 100 nL of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into respective wells of 1536 assay plates for a final test concentration range of 25 μM to 1.3 nM respectively. The final concentration in the assay of HD AC 11 and probe (a fluorescein labeled HD AC 11 inhibitor) was 2.5 nM and 20 nM respectively. 4 μL of 2× probe and 2× anti-GST Terbium (Cisbio, #61GSTXLB) was added to assay plates followed by 4 μL of 2×HDAC11. Plates were incubated for 16 hours at room temperature before time resolved fluorescence was read on the Envision (Excitation at 340 nm, and Emission at 485 nm and 535 nm, Perkin Elmer).Data from HD AC 11 Assays were reported as percent inhibition (inh) compared with control wells based on the following equation: % inh=1−((FLU−AveLow)/(AveHigh−AveLow)) where FLU=measured time resolved fluorescence. AveLow=average time resolved fluorescence of no enzyme control (n=32). AveHigh=average time resolved fluorescence of DMSO control (n=32). IC50 values were determined by curve fitting of the standard 4 parameter logistic fitting algorithm included in the Activity Base software package: IDBS XE Designer Model205. Data is fitted using the Levenburg Marquardt algorithm.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 159.4 nM (pChEMBL 6.800000190734863)
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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.51, ALogP 3.2, HBA 6, HBD 2, PSA 79.62, QED 0.62
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 4.7 nM (pChEMBL 8.329999923706055)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 433.56, ALogP 5.93, HBA 4, HBD 2, PSA 56.84, QED 0.33
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2c(C)cc(=O)oc12
InChIKey: FTXZVIKKXFTQEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 1147.48
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), 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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.52, ALogP 4.14, HBA 4, HBD 2, PSA 84.24, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1[C@H](C)c3ccc(OC)c(OC)c3CN1CC2
InChIKey: VRSRXLJTYQVOHC-ASSNKEHSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 20 mins by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.46, ALogP 3.94, HBA 5, HBD 0, PSA 40.16, QED 0.82
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(CN2CCCCC2)c1
InChIKey: DSZPHFRVHMOPEC-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 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 286.38, ALogP 3.65, HBA 4, HBD 1, PSA 49.5, QED 0.94
Compound (SMILES): C=Cc1ccc(CN2CC(C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cn1
InChIKey: TYSJYYZFVUZNJS-LCODYBDSSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.49, ALogP 2.91, HBA 5, HBD 2, PSA 74.69, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)Nc2ccc(C(=N)N)cc2)C2CCOCC2)cc1
InChIKey: XSKXVYZHSAFULW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 430.53, ALogP 1.99, HBA 5, HBD 4, PSA 134.37, QED 0.39