lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)ncnc32)CC1
InChIKey: CJBVZAGKNUADLH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.55, ALogP 1, HBA 8, HBD 0, PSA 56.56, QED 0.7
Compound (SMILES): O=C(O)C[C@H]1CCCN(C[C@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: YBQLZPRLWZZECJ-UZLBHIALSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 542.51, ALogP 5.3, HBA 8, HBD 2, PSA 125.72, QED 0.31
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@H]1COCCN21
InChIKey: FFFOZOQSDJISHN-JSGCOSHPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 368.44, ALogP 1.11, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(-c5ccsc5)cc4)n3C)CC2)CC1
InChIKey: RVQUGXAQXRVIGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 573.83, ALogP 7.08, HBA 8, HBD 0, PSA 46.42, QED 0.16
Compound (SMILES): COc1cccnc1C1CCN(C2CC3(CCN(c4cnccn4)C3)C2)CC1
InChIKey: QJQFINRCDXFYRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human Muscarinic acetylcholine receptor M2 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 7350 nM (pChEMBL 5.133999824523926)
Descriptors: MW 379.51, ALogP 3.12, HBA 6, HBD 0, PSA 54.38, QED 0.81
Compound (SMILES): CNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccccc1
InChIKey: OKQBAEDMKCFVFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length HIV1 reverse transcriptase using RNA-DNA duplex HTS-1 substrate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 290.28, ALogP -0.25, HBA 6, HBD 4, PSA 116.22, QED 0.58
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: IUBFXROFEOCTGQ-GVXRKXQCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 404.47, ALogP 2.06, HBA 8, HBD 4, PSA 136.1, QED 0.41
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)N(C)N(C)C#N
InChIKey: XHBRHGRXSUUCGR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S expressed in Escherichia coli
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 456.57, ALogP 2.69, HBA 6, HBD 1, PSA 110.58, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCCC2
InChIKey: OXCDOCRTKZVFBZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 409.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): Cc1c(C(=O)N2CC3CCC(C2)C3(O)C(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RAKBPNXTYOBFAT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.39, ALogP 1.29, HBA 7, HBD 2, PSA 108.52, QED 0.63
Compound (SMILES): COc1cccc2c1C/C(=C\c1ccccc1)C2=O
InChIKey: XNRXQKNFGNBLAM-JLHYYAGUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in rat striatal membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccccc3Cl)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: JQTMLIVIXOCARX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 34450 nM (pChEMBL 4.460000038146973)
Descriptors: MW 439.95, ALogP 3.02, HBA 6, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
InChIKey: QEEHFLKQODURKT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) incubated for 40 mins in presence of ATP by ELISA
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 690.66, ALogP 3.3, HBA 11, HBD 2, PSA 159.35, QED 0.25
Compound (SMILES): CN(Cc1cc(=O)c(O)co1)c1cccc(F)c1
InChIKey: NBANWDIOOBWCTI-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 249.24, ALogP 2.12, HBA 4, HBD 1, PSA 53.68, QED 0.9
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCN(C)CC2)ccc1C
InChIKey: NLNKYGYNCGYYSC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human U937 cells using H-Gly-Phe-AFC as substrate preincubated for 4 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 571.73, ALogP 4.56, HBA 9, HBD 2, PSA 85.44, QED 0.36
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: MXAUHQFRBMWDEY-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.52, ALogP 2.84, HBA 6, HBD 1, PSA 97.54, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3ccc(C(=O)O)cc3c2=O)cc1
InChIKey: SZPQUXUZTPEXGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 12.42 nM (pChEMBL 7.909999847412109)
Descriptors: MW 389.35, ALogP -0.28, HBA 7, HBD 3, PSA 169.39, QED 0.55
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: FXMFZVNEZQXTHI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 433.46, ALogP 4.74, HBA 4, HBD 0, PSA 56.57, QED 0.6
Compound (SMILES): Cc1cc(-c2cnn3c(NCCN4CCOCC4)cc(Oc4cccc(F)c4)nc23)ccc1C(=O)NC1CC1
InChIKey: JNOGLIZMJJRCIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) preincubated for 10 mins followed by addition of BFC as substrate measured after 10 mins in presence of NADP by fluorescence analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 530.6, ALogP 4.27, HBA 8, HBD 2, PSA 93.02, QED 0.33
Compound (SMILES): Cn1cncc1-c1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: ANMZNMDSWZJYNP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.39, ALogP 3.21, HBA 5, HBD 2, PSA 72.08, QED 0.44
Compound (SMILES): CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3ncn4c3CCc3cc(C(F)(F)F)ccc3-4)n2)C(=O)OC1(C)C
InChIKey: RSLRQYWIVRQHJO-NYHFZMIOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADPH by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 514.55, ALogP 5.71, HBA 7, HBD 1, PSA 85.17, QED 0.47
Compound (SMILES): CCC(CC)CN(CCCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIKey: COZZRXOIMLBLRS-BKFWDETESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 443.63, ALogP 3.53, HBA 4, HBD 2, PSA 86.87, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C2)N3CC(F)(F)F)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIKey: LSTCXMJIBTZYAD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.38, ALogP 1.21, HBA 6, HBD 2, PSA 102.91, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cc(Cl)cc(Cl)c3)n2)n(C2CCCCC2)n1
InChIKey: DHVFJHCNWZYIEY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 2122 nM (pChEMBL 5.670000076293945)
Descriptors: MW 434.33, ALogP 4.3, HBA 7, HBD 1, PSA 90.52, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3cc(F)ccc3N)cc2)c1
InChIKey: CCSXAKMPEDGUEQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.62, ALogP 5.24, HBA 4, HBD 3, PSA 104.53, QED 0.25
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2cnn(-c3nc4sccc4c(=O)[nH]3)c2C)CC1
InChIKey: DGFLLVQNXWVXCX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.48, ALogP 2.63, HBA 7, HBD 1, PSA 107.67, QED 0.73
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCOCC4)cc3OCCO)nc2N1C(C)C
InChIKey: IJDPNONZYDDAHT-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 868.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 530.6, ALogP 2.61, HBA 9, HBD 3, PSA 129.15, QED 0.45
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3cncn31)CC2
InChIKey: LHCDUQIDNIJMRZ-WMQCIHAUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by NFK green reagent based assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.39, ALogP 3.62, HBA 4, HBD 1, PSA 61.84, QED 0.74
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCO3)CC2)n1
InChIKey: YWLYLZBGUFBPHR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 404.95, ALogP 2.73, HBA 6, HBD 2, PSA 83.3, QED 0.74
Compound (SMILES): COC(C)(C)CC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
InChIKey: GDXMDKRKEIKPLW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 423.34, ALogP 3.53, HBA 5, HBD 2, PSA 82.17, QED 0.74
Compound (SMILES): C=C=C[C@H]1CC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: MEXPNMGWMKCEES-WOVMCDHWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 316.4, ALogP 5.56, HBA 2, HBD 0, PSA 30.21, QED 0.46
Compound (SMILES): COc1ccc(-n2c(C(F)F)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1
InChIKey: XQFHGMGKZMZFTF-YBTHPKLGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 435.84, ALogP 4.18, HBA 6, HBD 0, PSA 56.07, QED 0.6
Compound (SMILES): Fc1cnccc1-c1ccnc2[nH]ccc12
InChIKey: IKSVOVRMDGWNBK-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 213.22, ALogP 2.76, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC(C)(C)C)c(Cc3ccccc3)c1COC2
InChIKey: DGSGGVHCJIUDSQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.51, ALogP 4.66, HBA 5, HBD 0, PSA 39.94, QED 0.61
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(N(C)C)cc4)n3C)CC2)CC1
InChIKey: RNNAVTSFWMMVQG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 12137 nM (pChEMBL 4.920000076293945)
Descriptors: MW 534.77, ALogP 5.42, HBA 8, HBD 0, PSA 49.66, QED 0.27
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc([C@H]4C[C@H]5CC[C@@H](C4)N5)cc3F)sc2n1
InChIKey: MZJGXZMZNQQNAN-BCDXTJNWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.57, ALogP 4.3, HBA 5, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): CCCCCCCOCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIKey: GJAXQWMETRTSDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 4.31, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): O=C(O)CCCC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: XMYKAXWWYDHXAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of human GAL4-fused RORgammaT LBD expressed in human HEK293T cells incubated for 16 to 20 hrs by steady-glo luciferase assay
Measurement: EC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 573.51, ALogP 6.49, HBA 4, HBD 1, PSA 83.91, QED 0.3
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C)(O)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CNYGQWRJIVBBBN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.41, ALogP 1.68, HBA 7, HBD 2, PSA 108.52, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RBUPKERUNPUGFN-IBNYQJFYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1589.76
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)ccc21
InChIKey: UYIJGNNZVACBMR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.5, ALogP 5.48, HBA 5, HBD 1, PSA 69.28, QED 0.39
Compound (SMILES): CCCCCCC(=O)N1CCc2c(c(-c3ccc(C(C)(C)C(=O)O)cc3)nn2C)C1
InChIKey: XFBAMRWEUKVTJU-UHFFFAOYSA-N
Target: Serine palmitoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15269
Assay: Inhibition of SPT1 in human MCF7 cells assessed as suppression of 14C-serine incorporation into ceramide incubated for 2 hrs in presence of 4-HPR
Measurement: EC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.55, ALogP 4.3, HBA 4, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)N3CCCC3)c2C)n1
InChIKey: JLPGNXKBJPBBSR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.4, ALogP 1.44, HBA 5, HBD 1, PSA 83.88, QED 0.92
Compound (SMILES): CCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: WQFHHKMPQVRCRI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 465.04, ALogP 6.14, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: JBMMVEUBYWJFBW-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 476.69, ALogP 5.4, HBA 4, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CN1CCCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: CZIVVJNETCQZQP-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 491.6, ALogP 4.75, HBA 7, HBD 2, PSA 87.97, QED 0.37
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc3[nH]ncc3c2C[C@H]1C
InChIKey: CZDSGCCSLPSVEF-XWHIVXILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 389.5, ALogP 4.65, HBA 3, HBD 2, PSA 69.22, QED 0.62
Compound (SMILES): O=C(NCc1ncccc1C(F)(F)F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: WAUDQGHLPXWPLC-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 460.49, ALogP 3.7, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): Cc1ccc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)cn1
InChIKey: RNTZMCSYNSGBJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 393.44, ALogP 4.48, HBA 5, HBD 1, PSA 78.1, QED 0.54
Compound (SMILES): NC1CCN(C(=O)c2ncc(-c3ccc(S(N)(=O)=O)cc3)o2)CC1
InChIKey: AIYIMYJDUWTUFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 350.4, ALogP 0.55, HBA 6, HBD 2, PSA 132.52, QED 0.83
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(C#N)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BSKKVIMWYHJVQS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 434.49, ALogP 1.86, HBA 9, HBD 1, PSA 124.97, QED 0.52
Compound (SMILES): N#Cc1nccc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)n1
InChIKey: PHHWLTQSPHHXHE-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 396.4, ALogP 2.8, HBA 6, HBD 0, PSA 85.48, QED 0.8
Compound (SMILES): CCOc1cccc2cc(-c3nnc(NC(=O)c4ccccc4SC)o3)oc12
InChIKey: PVOIJRNALSYQOA-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.44, ALogP 4.86, HBA 7, HBD 1, PSA 90.39, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1OC
InChIKey: ACBZBWFKUGVGRC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 4.32 nM (pChEMBL 8.369999885559082)
Descriptors: MW 374.4, ALogP 3.89, HBA 5, HBD 2, PSA 89.13, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIKey: LTSUMTMGJHPGFX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 405.8, ALogP 5.64, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cn[nH]c1
InChIKey: OQPURSASCJWYEM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.45, ALogP 3.38, HBA 5, HBD 2, PSA 82.08, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1F
InChIKey: KZSXXKOXHVIXPZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: ZEOBTFZSWSYYJQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.59, ALogP 4.11, HBA 8, HBD 1, PSA 96.77, QED 0.42
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(C(N)=O)c2)c1
InChIKey: UYORQZGOIYHLTG-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.53, ALogP 2.3, HBA 5, HBD 4, PSA 141.83, QED 0.12
Compound (SMILES): CC1CN(C2=N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3S2)C1
InChIKey: PQTCEDXTCZZYGK-VVULQXIFSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 274.34, ALogP -1.15, HBA 7, HBD 3, PSA 85.52, QED 0.56
Compound (SMILES): O=c1nc(NCC(O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2cc(F)ccc2o1
InChIKey: NCLUNRIHYLBNFH-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.48, ALogP 2.61, HBA 8, HBD 2, PSA 94.73, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(N3CCOCC3)c(Cl)c2=O)cc1
InChIKey: DXYWITXYAOUFRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of membrane bound human CA 9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 370.82, ALogP 0.37, HBA 7, HBD 1, PSA 107.52, QED 0.84
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3cc(OS(=O)(=O)c4cccc5cnccc45)ccc3[nH]2)CC1
InChIKey: SDXOUOVUYZNJPR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 557.59, ALogP 4.81, HBA 8, HBD 1, PSA 148.39, QED 0.18
Compound (SMILES): Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc(C)c1Oc1ccncc1
InChIKey: KUDLEBZUOBVRGB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK2 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 429.45, ALogP 5.03, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ncc(C3CC3)s2)=C1n1nn[nH]c1=O
InChIKey: JQJHRZJLIRYDBY-NRFANRHFSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 592.5, ALogP 4.51, HBA 8, HBD 2, PSA 114.79, QED 0.29
Compound (SMILES): COC(CC(C)C)c1ccc2ccc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)c(P(=O)(O)O)c2n1
InChIKey: ABRZBKRUFDGIHD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human FLAG-tagged TCPTP (1 to 296) expressed in Escherichia coli using fluorescein diphosphate as substrate by fluorescence based method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 826.77, ALogP 8.64, HBA 7, HBD 4, PSA 167.89, QED 0.08
Compound (SMILES): COc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)c1
InChIKey: HBFNBIUDWKZWTH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM efflux pre-incubated for 30 mins before calcein AM addition and measured for 60 mins by microplate reader analysis relative to control
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 382.46, ALogP 4.96, HBA 2, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): CCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21
InChIKey: GZZXMLXPYYBSCY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain membranes after 120 mins by radioligand binding assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 452.57, ALogP 4.16, HBA 6, HBD 0, PSA 50.48, QED 0.36
Compound (SMILES): COc1ccc2oc(=O)n(CC(=O)c3ccc(OC)c(OC)c3)c2c1
InChIKey: JNKGBQZAOJRFDN-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.34, ALogP 2.5, HBA 7, HBD 0, PSA 79.9, QED 0.64
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)O.Cl.Cl
InChIKey: ARYBZHNTGZMQTD-CZQHAQTBSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.66, ALogP 4.86, HBA 3, HBD 5, PSA 128.3, QED 0.08
Compound (SMILES): C#CCOc1ccc(/C=N/Nc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: GAILAJLZKOIRAA-RSOFWHLMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 355.44, ALogP 4.57, HBA 4, HBD 1, PSA 46.51, QED 0.41
Compound (SMILES): O/N=C(\Nc1ccc(F)c(Br)c1)c1nonc1NCCOC1=NOCC1
InChIKey: OQLCWUGEPYQKME-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in HEK293 cells assessed as N-formylkynurenine formation by measuring kynurenine level incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 429.21, ALogP 2.38, HBA 9, HBD 3, PSA 126.39, QED 0.21
Compound (SMILES): C=C(c1ccc(OC)c(/C=C/C(=O)NO)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: YYPHEUCEVKWVAC-VQHVLOKHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins using fluorogenic substrate by fluorimetric assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 385.42, ALogP 3.3, HBA 6, HBD 2, PSA 86.25, QED 0.41
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)OC)c2)o1
InChIKey: AGHZUWVCNLHEBC-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.55, ALogP 2.98, HBA 8, HBD 3, PSA 147.41, QED 0.08
Compound (SMILES): COc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)CC1.O=C(O)C(F)(F)F
InChIKey: RQHCRIOCTYKNMG-ICSBZGNSSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Inhibition of FLAG-tagged CDK14 (unknown origin) expressed in human HEK293 cells assessed as blocking of CDK14 pulldown incubated for 4 hrs by biotinylated JNK-IN- based pull down assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 644.15, ALogP 2.96, HBA 8, HBD 4, PSA 165.83, QED 0.23
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccccn2)cc2c1cnn2C(C)C
InChIKey: RAHSOQYFNLKCMP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 443.55, ALogP 4.56, HBA 5, HBD 2, PSA 92.67, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2COCCCCCCCc3c(cnn3C)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
InChIKey: VYZYAEPKILNKBY-UIOOFZCWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human peripheral blood derived 20s immunoproteasome beta5 chymotrypsin-like activity using Suc-PAL-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 596.77, ALogP 2.7, HBA 7, HBD 4, PSA 143.45, QED 0.4
Compound (SMILES): O=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: QNWFSNMYFQZJJO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.52, ALogP 3.67, HBA 6, HBD 2, PSA 99.67, QED 0.44
Compound (SMILES): C[C@](O)(CN1CCc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: JUYBCLBCKNJJMB-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 373.81, ALogP 3.1, HBA 4, HBD 2, PSA 76.36, QED 0.86
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC(=O)O)CC2)n1
InChIKey: WNAJLDWZFORROB-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 378.86, ALogP 1.64, HBA 6, HBD 3, PSA 111.37, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: DCMDVFZIMQIMKS-BHBWVORQSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 412.33, ALogP -2.15, HBA 12, HBD 4, PSA 197.93, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CCCC3(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NXXXRHVYGWZHFU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.45, ALogP 1.46, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: SFAJGGFDBDWTMC-CEMLEFRQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 632.67, ALogP 2.63, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): COc1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: IXCKXAAJTCORGW-CHWSQXEVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.47, ALogP 1.12, HBA 9, HBD 1, PSA 98.86, QED 0.82
Compound (SMILES): CCN(CCCCOc1ccc(C(C)=O)c(O)c1)Cc1ccccc1
InChIKey: WUYSKQODHVACAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 341.45, ALogP 4.28, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cccnc12
InChIKey: VLVYYGZJOPTEHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 4.64, HBA 3, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): O=C1Nc2c(Br)cccc2S(=O)(=O)N1
InChIKey: UNWFVIMGKIDJKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 526.9 nM (pChEMBL 6.28000020980835)
Descriptors: MW 277.1, ALogP 1.27, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccc(Oc3ccccc3)cc2)c(=O)n1-c1ccccc1
InChIKey: CFKWJKZXGVUURM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Agonist activity at FGFR1 (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of (bFGF(FGF-2))by fluorescence complementation assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.37, ALogP 2.47, HBA 6, HBD 1, PSA 86.09, QED 0.6
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: JICFSNLJDHMEAM-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.46, ALogP 2.7, HBA 7, HBD 3, PSA 155.02, QED 0.11
Compound (SMILES): CN(CCOc1ccccc1)c1nc(-c2ccoc2)nc2ccccc12
InChIKey: OEDJYSNEHYQMML-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 345.4, ALogP 4.41, HBA 5, HBD 0, PSA 51.39, QED 0.52
Compound (SMILES): CCCc1nc(C)c2c(C)nc3sc(C)nc3n12
InChIKey: GCDISTYXSRWZLJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human GST-tagged PDE3A (484 to end residues) using cAMP as substrate measured after 60 mins
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 260.37, ALogP 3.22, HBA 5, HBD 0, PSA 43.08, QED 0.71
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: GCUYSCRDNLRJNF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.5, ALogP 3.82, HBA 4, HBD 1, PSA 58.36, QED 0.68