lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n(C(=O)c2coc(-c3ccccc3O)n2)n1
InChIKey: LSFRJUZPVSBZLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 283.29, ALogP 2.55, HBA 6, HBD 1, PSA 81.15, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccc3ccccc3n2)c(O)c1
InChIKey: MMODGRRBRUIVOP-JLHYYAGUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.42, ALogP 4.96, HBA 3, HBD 1, PSA 36.36, QED 0.72
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3ccccc3)ccc12
InChIKey: XHRMOFUFRKUMNE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.34, ALogP 2.74, HBA 6, HBD 0, PSA 97.37, QED 0.54
Compound (SMILES): Fc1cccc(/C=N/n2c(S)nnc2-c2ccccc2)c1
InChIKey: BQXZWCHKNUPJFM-LICLKQGHSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.35, ALogP 3.26, HBA 5, HBD 1, PSA 43.07, QED 0.6
Compound (SMILES): O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: OAAZMUGLOXGVNH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 341.45, ALogP 1.94, HBA 3, HBD 2, PSA 60.77, QED 0.88
Compound (SMILES): Nc1cc(-c2c[nH]c3c(Cl)cccc23)ccn1
InChIKey: IJCFALFAHZAFAU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 243.7, ALogP 3.47, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): CC1(C(=O)N2CCC(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)COC1
InChIKey: WHYFVDGJAPZVRH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 419.53, ALogP 3.98, HBA 3, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): FC(F)(F)c1nncn1C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: DZFUPZUTRUTINK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 569.62, ALogP 4.52, HBA 10, HBD 1, PSA 100.88, QED 0.33
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCC6(CCN(C)C6)C5)c(C)c4)nc32)C1
InChIKey: FDDRAKJBCBUOAW-HJYWNDIWSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 642.78, ALogP 5.17, HBA 8, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnsc2)C3=O)ccc2c1COC2=O
InChIKey: VTSFSHDICXCEIS-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.53, ALogP 2.67, HBA 7, HBD 1, PSA 82.97, QED 0.76
Compound (SMILES): COc1ccc(CN2C[C@@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)CC[C@@H]3Oc3c(NC(=O)C4CC4)cccc3C2=O)cc1
InChIKey: DMWQBZWFGVNANA-DFHRPNOPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 610.13, ALogP 4.81, HBA 6, HBD 1, PSA 105.25, QED 0.41
Compound (SMILES): COc1ccccc1/C=C/c1cc(=O)c(O)cn1C
InChIKey: YKRMCVZZHVPJRO-BQYQJAHWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs under dark condition by thioflavin-T based fluorometric assay
Measurement: IC50 = 12480 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.29, ALogP 2.27, HBA 4, HBD 1, PSA 51.46, QED 0.92
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: BCSQVUXITOSZGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 394.52, ALogP 3.34, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C(NCC(=O)N1Cc2ccccc2C1)Nc1ccc2cnccc2c1
InChIKey: WYAUPVUPVHYGLL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.39, ALogP 2.9, HBA 3, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): C#CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2[nH]cnc12
InChIKey: CACBKDPCTWIDGM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using PKTPKKAKKL-NH2 as substrate
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 344.36, ALogP 0.76, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): Cc1ccc2c(Sc3cccc(C(=O)O)n3)c(C)n(-c3cnn(C)c3)c2c1
InChIKey: MBAOKDCORYOFPP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.46, ALogP 4.23, HBA 6, HBD 1, PSA 72.94, QED 0.58
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)nc2sccc21
InChIKey: HBXYAEFHJNPIJS-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.32, ALogP 2.89, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2ccc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: YJNABEPRKICIQG-QMMMGPOBSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 441.38, ALogP 2.6, HBA 9, HBD 3, PSA 151.19, QED 0.43
Compound (SMILES): CC(C)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: QFRXYVHBUZCNBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 315.42, ALogP 1.7, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): O=C(C[C@]1(O)CC[C@@H](Cc2ccc(F)cc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: KQKYIUVHVBZFBO-FVUUGDKNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.43, ALogP 3.75, HBA 4, HBD 3, PSA 95.33, QED 0.61
Compound (SMILES): COc1ccc(C2C(C#N)=C(NC(=O)CN3CCOCC3)Oc3c2c(=O)oc2ccccc32)c(OC)c1
InChIKey: QFSMQUYPCTZUKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 503.51, ALogP 2.52, HBA 9, HBD 1, PSA 123.26, QED 0.51
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(CC1CC1)C3
InChIKey: KGQCLTUHOICIST-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP addition measured after 30 mins by IMAP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.95, ALogP 3.58, HBA 7, HBD 0, PSA 55.43, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: HBBRGOGEVKOPOU-OQDYUIEKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 554.71, ALogP 4.26, HBA 6, HBD 3, PSA 135.79, QED 0.46
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: LBCOXJIBVAALCA-LQJZCPKCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 192.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 785.31, ALogP 6.07, HBA 5, HBD 5, PSA 148.74, QED 0.13
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(N(C)c3cccc(C)c3)ncn2)c1
InChIKey: PQHGUXUTWMYRTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.48, ALogP 3.2, HBA 6, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): CN[C@H](C)Cc1ccc(OC)cc1
InChIKey: UGFMBZYKVQSQFX-SECBINFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity at SERT in rat synaptosomes assessed as release of [3H]HT after 5 mins by liquid scintillation counting method
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 179.26, ALogP 1.85, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): CN(C/C=C/c1ccccc1C(F)(F)F)Cc1ccc2c(c1)CCO2.Cl
InChIKey: DLXKVPKASHGTHR-CVDVRWGVSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.38, ALogP 4.79, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3C)ccn2)c1
InChIKey: HGVKJLDGONBKCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 395.49, ALogP 4.38, HBA 6, HBD 3, PSA 91.93, QED 0.41
Compound (SMILES): Cc1ccc(CNc2c(C#N)cc(-c3ccc(CN(C)C)cc3)c3nncn23)s1
InChIKey: MVXMVVXFUZEBBV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 402.53, ALogP 4.31, HBA 7, HBD 1, PSA 69.25, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3C(=O)O)nc2c1
InChIKey: KEQAKWJWFRNYOD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 3, HBA 5, HBD 3, PSA 104.31, QED 0.59
Compound (SMILES): Cc1ccc([C@H](C)n2nnc3cnc4ccc(-c5ccnc(C)c5)cc4c32)cc1
InChIKey: XMGLDSGFTZRJFY-KRWDZBQOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 379.47, ALogP 5.27, HBA 5, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2SC(F)(F)F)c(Cl)c1
InChIKey: QJBGQCNRNKWSNE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 390.81, ALogP 5.55, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(OCCSSCCO)cc1.O=CO
InChIKey: WPALLNAXHWNGCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 510.12, ALogP 5.04, HBA 7, HBD 2, PSA 70, QED 0.22
Compound (SMILES): CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TWZNIUKPPRAQCW-FBFQPVLYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 414.67, ALogP 6.53, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C
InChIKey: HYRKAAMZBDSJFJ-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 33560 nM (pChEMBL 4.46999979019165)
Descriptors: MW 434.5, ALogP 2.32, HBA 6, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)c(C)c3)ncc2Cl)c1
InChIKey: BFBFWHVADNJHTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 553.02, ALogP 5.99, HBA 7, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): C=CC(C)(C)c1cc(O)c2oc3c(O)c4c(cc3c(=O)c2c1O)C=CC(C)(C)O4
InChIKey: JORRWKBAWGOFDA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B pre-incubated for 10 mins before pnitrophenyl phosphate substrate addition and measured every 30 secs for 10 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.42, ALogP 4.71, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCO)c3cc(C(=O)O)ccc32)cc1
InChIKey: UAWNWEKUHVKKKM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cytosolic phospholipase alpha-2 using 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycerol as substrate after 60 mins by UV-HPLC method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 507.63, ALogP 5.85, HBA 6, HBD 2, PSA 105.83, QED 0.18
Compound (SMILES): Cc1cc(I)ccc1Nc1cc2nonc2cc1C(=O)O
InChIKey: VHZKANGNYMDTKA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 395.16, ALogP 3.58, HBA 5, HBD 2, PSA 88.25, QED 0.66
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2sc(I)cc21
InChIKey: YTELMAJGZZTDHS-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.23, ALogP 4.1, HBA 3, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1C1CC1
InChIKey: SPISXQLWDSIXOK-WBMJQRKESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 341.27, ALogP 3.36, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN(C)Cc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)n(C)c3nccc(Cl)c23)cc1
InChIKey: MFBXIXRWJZIPEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.05, ALogP 5.37, HBA 5, HBD 0, PSA 27.54, QED 0.39
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3ccncc3)c12
InChIKey: YCJXNLCGFHCKTI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 368.39, ALogP 4.63, HBA 4, HBD 2, PSA 79.12, QED 0.49
Compound (SMILES): CCCC[C@@H](CCCC(=O)NO)NC(=O)CCCCC(=O)Nc1ccccc1
InChIKey: ZYFVLHYHXNFROE-KRWDZBQOSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.51, ALogP 3.54, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): COc1cccc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCN3CCOCC3)c12
InChIKey: LZLPTOVFLVGMLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.58, ALogP 3.68, HBA 5, HBD 1, PSA 55.73, QED 0.75
Compound (SMILES): COc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1
InChIKey: RIRXMHQEWQHWPO-NUHJPDEHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 303.25, ALogP 0.76, HBA 5, HBD 4, PSA 130.08, QED 0.55
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)n1
InChIKey: DQWXMMVZOTWDOM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 366.33, ALogP 3.69, HBA 6, HBD 0, PSA 71.27, QED 0.7
Compound (SMILES): O=C(O[C@H](CF)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: RMUFIRWXQYJQGM-CLWVCHIJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.33, ALogP 3.69, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OC(F)(F)F)cc1)n2CCN1CCOCC1
InChIKey: POYHLMDCMWFDGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 514.55, ALogP 5.32, HBA 7, HBD 0, PSA 65.55, QED 0.32
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(Cn2cccc2CN(C)C)cc1)c1ccccc1
InChIKey: GLUMYTOKEOPXCT-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 167.51 nM (pChEMBL 6.78000020980835)
Descriptors: MW 506.61, ALogP 5.32, HBA 6, HBD 2, PSA 75.6, QED 0.25
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccccc1
InChIKey: OZDNVEFIVHLBGQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of recombinant human C-terminal His-tagged PHGDH (1 to 533 residues) expressed in Escherichia coli assessed as reduction in NADH formation using 3-phosphoglycerate as substrate in presence of NAD+ by resorufin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 235.31, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NC/C=C/CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2F)c1
InChIKey: KKJIMDAMMQSFSZ-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 557.45, ALogP 5.37, HBA 5, HBD 2, PSA 87.9, QED 0.36
Compound (SMILES): CC(C)(C)n1nc(Nc2cccc(Cl)c2)c2c(N)ncnc21
InChIKey: GOBSWYSUEYZTQX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 316.8, ALogP 3.56, HBA 6, HBD 2, PSA 81.65, QED 0.76
Compound (SMILES): O=c1c(Cc2ccccc2)c[nH]c2c(-c3ccccn3)cnn12
InChIKey: NSEGTDJUUQGMNZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro15-1788 from GABA-Aalpha1beta2gamma2 receptor (unknown origin) expressed in cell membranes after 1 hr
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 302.34, ALogP 2.68, HBA 4, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3ccco3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: IVDMCFNZRMBUFA-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 519.61, ALogP 4.96, HBA 7, HBD 1, PSA 83.61, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccco4)cc3n2)C[C@H](C)O1
InChIKey: MFZWCDCACTYPKX-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 2203 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.5, ALogP 3.4, HBA 8, HBD 0, PSA 63.86, QED 0.67
Compound (SMILES): CCc1cnn2c(NCc3cccnc3)cc(-c3ccc(-c4ccc(CO)cc4)cc3)nc12
InChIKey: OLJUDWHOXBBTTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.53, ALogP 5.13, HBA 6, HBD 2, PSA 75.34, QED 0.37
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCCCOCCCCc2ccccc2)C1
InChIKey: KPQQZVGMKIYWDG-SSEXGKCCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 519.77, ALogP 6.89, HBA 5, HBD 1, PSA 48.19, QED 0.18
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(F)F)c1O
InChIKey: YBYYXPLVAYECOJ-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 394.83, ALogP 3.66, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(Br)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: YDDKRKCQSIKAJD-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.29, ALogP 3.9, HBA 5, HBD 0, PSA 64.31, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)c(F)c3)c(C#N)c2)cc1
InChIKey: YRPAMHASZWVSJP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 459.89, ALogP 4.9, HBA 5, HBD 2, PSA 108.29, QED 0.54
Compound (SMILES): CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIKey: JLARKAUCJBQEDP-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 424.44, ALogP 1.66, HBA 7, HBD 2, PSA 122.8, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(N)N2C(=O)CCC(=O)N2C1c1ccccc1O
InChIKey: KALILMBKRIYSJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition measured after 2 mins by enzyme-immunoassay
Measurement: IC50 = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.33, ALogP 0.55, HBA 6, HBD 2, PSA 113.17, QED 0.78
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)oc2c1ccc1ccccc12
InChIKey: WVXXGHGWOGRKTE-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 26.09 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.2, ALogP 5.38, HBA 2, HBD 0, PSA 30.21, QED 0.43
Compound (SMILES): O=C(NCC(=O)N1CCC(F)(F)CC1)Nc1ccc2cnccc2c1
InChIKey: ZSAKADIRZYZMJW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 348.35, ALogP 2.61, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): COc1ccc2nc(NCCc3c[nH]c4ccccc34)nc(Nc3ccc4[nH]ncc4c3)c2c1
InChIKey: KEACMMNJVPQPFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 449.52, ALogP 5.39, HBA 6, HBD 4, PSA 103.54, QED 0.26
Compound (SMILES): CC(C)n1nc(-c2cc(-c3cccnc3)on2)c(C(N)=O)c1N
InChIKey: ZVLAQFGLVVJRBT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 3395 nM (pChEMBL 5.46999979019165)
Descriptors: MW 312.33, ALogP 1.86, HBA 7, HBD 2, PSA 125.85, QED 0.76
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCN(C)CC3)n2)n[nH]1
InChIKey: PIIIUZIYBYEEAV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 465.59, ALogP 2.9, HBA 9, HBD 3, PSA 114.96, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O
InChIKey: QSTDEEQYDKLIQV-RNTNRNDHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Agonist activity at mouse glucagon receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 4582.12
Compound (SMILES): Cc1cc(O)c(CN(C)C)c2c1C(=O)/C(=C/c1ccccc1)O2
InChIKey: QDXUHNUSENKIPU-YBEGLDIGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.36, ALogP 3.38, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): C[C@H](O)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: ISQZMGYHUDJDRI-NRUITVPNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 432.5, ALogP 6.22, HBA 5, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): CN(CCc1ccc(Br)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: DRIHQKATVUWZLY-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 379.31, ALogP 2.29, HBA 5, HBD 2, PSA 74.07, QED 0.83
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3c(F)cc(F)cc3C(=O)N2)CC1
InChIKey: PHQOJSGMGNECIY-SNDJDQCESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Cathepsin Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide. Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DDT 5 mM. Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat LSubstrate (20 uM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem). Z=Benzyloxycarbonyl. AMC=7-Amino-4-Methyl-Coumarin. Final volume: 100 uL. Excitation 360 nm, Emission 465 nm. Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 487.89, ALogP 3.46, HBA 5, HBD 2, PSA 100.45, QED 0.63
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN(C)C)cc(C(F)(F)F)c3)ccc21
InChIKey: TZIWJRRYZAJZHK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 469.51, ALogP 4.93, HBA 5, HBD 1, PSA 61.36, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(Br)cc3)CC2)cc1
InChIKey: MUAHHQCNAJUYRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 453.36, ALogP 1.86, HBA 5, HBD 2, PSA 95.74, QED 0.72
Compound (SMILES): Cc1cc(/C=C/C(=O)O)ccc1Oc1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: OPODJWBURLUCON-QDEBKDIKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 418.47, ALogP 6.18, HBA 5, HBD 3, PSA 86.99, QED 0.34
Compound (SMILES): CNCCCc1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: ZTTVVSIEPMOZBM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.43, ALogP 2.78, HBA 4, HBD 2, PSA 74.73, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: ODWMQJJKTIPUHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 376.38, ALogP 3.2, HBA 8, HBD 2, PSA 107.1, QED 0.57
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4cscn4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: GGJRQTMZUKEDHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 461.55, ALogP 3.08, HBA 8, HBD 1, PSA 109.72, QED 0.5
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1cccs1
InChIKey: OHHXVAUXRCEPKR-JKALPCAWSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.46, ALogP 3.7, HBA 4, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)cc1
InChIKey: PMCDPFBWLZTRFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 506.62, ALogP 3.03, HBA 7, HBD 6, PSA 157.91, QED 0.13
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1ccc(F)cc1F
InChIKey: XBXVHMUWQHALDH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.31, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N(CCO)Cc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: DNBSUQSPTAHHNH-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 480.56, ALogP 4.79, HBA 6, HBD 2, PSA 101.24, QED 0.46
Compound (SMILES): Cc1cc(=O)n(-c2ccc(Br)cc2F)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: ZZLDMFNJWUDFMZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 18.24 nM (pChEMBL 7.739999771118164)
Descriptors: MW 552.34, ALogP 5.5, HBA 6, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): Nc1cc(-c2ccccc2)nc2c1C(=O)NCC2
InChIKey: ZCZIXDVPZOGIBE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 239.28, ALogP 1.62, HBA 3, HBD 2, PSA 68.01, QED 0.79
Compound (SMILES): O=C1C(O)=C(C(c2ccccc2F)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21
InChIKey: YKWMCZRXOOZIGR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha expressed in baculovirus infected insect cells assessed as reduction in enzyme-meditaed supercoiled pRYG DNA substrate relaxation in presence of buffer containing DTT after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.4, ALogP 4.66, HBA 6, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)cc2)c(O)c1
InChIKey: JEBRPMPVMMRWQZ-BIAOHPHYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 517.59, ALogP 5.11, HBA 8, HBD 3, PSA 117.5, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2C(=O)OC)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: AFTQCYDPUNDXBS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.44, ALogP 2.83, HBA 10, HBD 1, PSA 102.35, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCNC(=N)N)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SBHHAJOLSBKKBX-JWKNPDOPSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1960.38
Compound (SMILES): C/C1=C/CC/C(=C/Cc2cc(O)ccc2O)C(=O)OC(C)(C)[C@H](O)CC1
InChIKey: ZTMOTIPXGPJJIE-QVLUEJROSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of HMG-CoA reductase in pig liver microsomes using HMG-CoA as substrate preincubated for 5 mins followed by NADPH addition measured after 15 mins by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.45, ALogP 3.77, HBA 5, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cn4)CC3)c2c1
InChIKey: AWESTPFEDDQGKF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 2957 nM (pChEMBL 5.53000020980835)
Descriptors: MW 491.52, ALogP 6.52, HBA 4, HBD 2, PSA 69.83, QED 0.3
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCN3CCOCC3)C(=O)C12C
InChIKey: VOALGZAIBGMPPG-NBVRZTHBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.52, ALogP 1.88, HBA 9, HBD 3, PSA 125.4, QED 0.25
Compound (SMILES): CCN(CC)c1nc(Nc2ccc3ncsc3c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: UMBVKEUAYHSHHU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.41, ALogP 4.94, HBA 8, HBD 1, PSA 76.06, QED 0.49
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)CCc2c[nH]c3ccccc23)c(O)c2ccccc21
InChIKey: FVGHAVDDSAWUFV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.45, ALogP 2.6, HBA 5, HBD 4, PSA 116.22, QED 0.37