lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIKey: SQQCNWHVXWEWKZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.43, ALogP 5.72, HBA 2, HBD 2, PSA 65.98, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cn1ccnn1
InChIKey: JFAMOHGNDXKDEY-ZXRKZBAXSA-N
Target: Protease (SINGLE PROTEIN), Norovirus Hu/GII.4-2002/WeertE022/2002/NL
UniProt: G1FEK8
Assay: Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.69, ALogP 2.98, HBA 8, HBD 4, PSA 147.47, QED 0.18
Compound (SMILES): Cn1cc(-c2ccc(C#N)cc2)cn1
InChIKey: PEYWCWVZTNFROY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 183.21, ALogP 1.96, HBA 3, HBD 0, PSA 41.61, QED 0.68
Compound (SMILES): O=C1c2ccnc(Nc3ccc(Cl)c(Cl)c3)c2CCCN1CCCN1CCOCC1
InChIKey: BIQWQLXDDMHQPW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.38, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): COc1ccc(-c2cn3cc(C(=O)NCCCN4CCN(C)CC4)cc(N)c3n2)cc1OC.Cl.Cl.Cl
InChIKey: PDCVAHADFVYUPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 1.97, HBA 8, HBD 2, PSA 97.36, QED 0.5
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3cccs3)oc3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: NCDGXIFEWFHZKR-PDRYSNMOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 18520 nM (pChEMBL 4.730000019073486)
Descriptors: MW 574.56, ALogP 2.98, HBA 13, HBD 0, PSA 153.87, QED 0.29
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: SJYRSNYCENSPGI-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 374.94, ALogP 3.87, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: JMAIZXLLNFXDDS-ONEGZZNKSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 482.05, ALogP 5.43, HBA 4, HBD 0, PSA 53.51, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1)B(O)O
InChIKey: OXJWVYBCTYNMLI-PMACEKPBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 368.29
Compound (SMILES): C/C(=C\COP(=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccccc1)CO[Si](C)(C)C(C)(C)C
InChIKey: DKTIHVIHNXPGLA-OMXFCJRASA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to butyrophilin 3A1 in human Vgamma9/Vdelta2 T-cells assessed as activation of Vgamma9/Vdelta2 T-cells by upregulation of CD69 and CD25 after 18 hrs
Measurement: EC50 = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.66
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(=O)CN1CCN(CC(=O)N2C(C(=O)OC)Cc3c([nH]c4ccccc34)C2C)CC1
InChIKey: NKXJDVDHSOMUBD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 654.77, ALogP 2.94, HBA 8, HBD 2, PSA 131.28, QED 0.3
Compound (SMILES): S=C(NCc1ccccc1)NC1C2CC3CC(C2)CC1C3
InChIKey: JUPFDRBENCUKPQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 300.47, ALogP 3.48, HBA 1, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): CCN(CC)CCNC(=S)SCC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: BXQSVFDXVGHFTC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.55, ALogP 3.33, HBA 5, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): NOCCOCCOCCOCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: BWPCKGHHUUVZBJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 635.67, ALogP 0.96, HBA 14, HBD 1, PSA 155.45, QED 0.18
Compound (SMILES): COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4ccccc4F)CC3)n2)cc1
InChIKey: LBJFTHQKFHUVLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 279.6 nM (pChEMBL 6.550000190734863)
Descriptors: MW 421.48, ALogP 3.77, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCSc2nnc(Cc3csc(NC(=O)c4ccccc4)n3)o2)c1
InChIKey: MMRLHQQRXPRXJD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Campylobacter pylori urease preincubated for 5 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 15250 nM (pChEMBL 4.820000171661377)
Descriptors: MW 493.61, ALogP 5.11, HBA 8, HBD 2, PSA 110.01, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
InChIKey: FNQUEHLUBKLFDF-PKOBYXMFSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.54, ALogP 0.83, HBA 5, HBD 6, PSA 160.64, QED 0.24
Compound (SMILES): O=C(O)COc1ccc(Br)cc1-c1csc(Nc2ccc(Br)cc2)n1
InChIKey: IMHUYGLYFIQMJO-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 substrate pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 484.17, ALogP 5.54, HBA 5, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC
InChIKey: BIWNENBYWNIGPU-IGDNGRDTSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 638.85, ALogP 2.83, HBA 6, HBD 6, PSA 185.51, QED 0.12
Compound (SMILES): O=c1oc2ccccc2c(O)c1/C=C/n1cnc2c(N3CCCCC3)ncnc21
InChIKey: MQWLMMRWPBIITC-DHZHZOJOSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.42, ALogP 3.26, HBA 8, HBD 1, PSA 97.28, QED 0.54
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12)C(F)(F)F
InChIKey: ZDBJECNSNPXCFS-WDSOQIARSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 623.72, ALogP 5.91, HBA 6, HBD 3, PSA 125.46, QED 0.27
Compound (SMILES): Cc1cc(F)cnc1C(=O)Nc1ccc(F)c([C@]23CCC[C@H]2S(=O)(=O)N(C)C(=N)N3)c1
InChIKey: WJPNPTZJGPWLCP-OXQOHEQNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to human BACE1 catalytic domain using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by HTRF assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 449.48, ALogP 2.47, HBA 5, HBD 3, PSA 115.25, QED 0.67
Compound (SMILES): CCc1nnc2n1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: FMIRMSNWLXYYFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): C#Cc1cnc(C(=O)NCC(=O)O)c(O)c1
InChIKey: KQARSQCZYMDXJC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 220.18, ALogP -0.42, HBA 4, HBD 3, PSA 99.52, QED 0.6
Compound (SMILES): Fc1ccccc1C1CC(c2cc3cc(Br)ccc3o2)=Nc2ccccc2S1
InChIKey: OAYGMUGBKWWPOD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 452.35, ALogP 7.69, HBA 3, HBD 0, PSA 25.5, QED 0.31
Compound (SMILES): COc1cccc(-c2nc(SC(C(N)=O)c3nc(-c4cccc([N+](=O)[O-])c4)cs3)[nH]c(=O)c2C#N)c1
InChIKey: TYVOJIBSOUPZJX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate after 60 mins by FRET assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 520.55, ALogP 3.67, HBA 10, HBD 2, PSA 177.89, QED 0.15
Compound (SMILES): Cc1cccc(CC(=O)N2N=C(c3ccccc3C)CC2(O)C(F)(F)F)c1
InChIKey: IHNRPOIMONXCPT-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 376.38, ALogP 3.73, HBA 3, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): CC(C)c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nnc1NC1CCCCC1
InChIKey: VTWLYJBFMOATFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.58, ALogP 4.9, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): C[C@@H](N[C@@H]1CCN(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: QUMAZGCVYOUOKB-NMWSZSNKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in CHO cells assessed as increase in intracellular calcium mobilization after 1 hr by Fura-2 dye-based fluorescence assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 360.46, ALogP 4.47, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOCc3ccc(C#N)cc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: LLBRZFXGFGQSFK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHOK1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 531.65, ALogP 6.54, HBA 7, HBD 0, PSA 69.3, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1
InChIKey: VIXKCXIELHNOAH-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.59, ALogP 3.54, HBA 4, HBD 4, PSA 125.14, QED 0.37
Compound (SMILES): COc1ccc(OC)c(CCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: JSGJLSWWMZISKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 369.42, ALogP 2.47, HBA 6, HBD 1, PSA 74.49, QED 0.72
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
InChIKey: GNMUEVRJHCWKTO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492, ALogP 5.53, HBA 7, HBD 2, PSA 92.4, QED 0.37
Compound (SMILES): CN(C)c1cncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)n1
InChIKey: XJZYTRQUCQPGSU-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by fluorescence polarization assay
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.95, ALogP 3.66, HBA 6, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): O=C(Nc1ncccc1F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: OMFFXCWBRGWFBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 429.46, ALogP 3.81, HBA 6, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): CC1=C(CSC(=S)N2CCN(C)CC2)C(=O)c2ccccc2C1=O
InChIKey: BLSATEXKEDPKFS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 14240 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.5, ALogP 2.65, HBA 5, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: RLWORZOMJGXPLR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 570.65, ALogP 3.15, HBA 11, HBD 2, PSA 126.62, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1
InChIKey: UHSGKZKFUUFRPH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.41, ALogP 5.25, HBA 4, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4)cccn3n1)C2
InChIKey: BXQJZJQFDUGDQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.45, ALogP 3.58, HBA 6, HBD 1, PSA 60.04, QED 0.61
Compound (SMILES): O=C(O)C1CCCN(CC#CCC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIKey: QNHCYIIODUCINC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 423.56, ALogP 5.21, HBA 2, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccccc4)CC3)c2)cc1
InChIKey: UBISEXDTBVRYHF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.48, ALogP 4.6, HBA 3, HBD 1, PSA 72.63, QED 0.68
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: REBMHIWSAFBPLI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 426.52, ALogP 4.14, HBA 4, HBD 2, PSA 84.24, QED 0.5
Compound (SMILES): CC(C)COc1ncc(-c2cc(F)c(-c3nnc(S(=O)(=O)C4CCC4)[nH]3)cc2F)cc1Cl
InChIKey: RBIUYLHWIPLFAR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells clamped to holding potential yielding 20 to 50% inactivation assessed as reduction in peak sodium current by PatchXpress electrophysiology assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 482.94, ALogP 4.83, HBA 6, HBD 1, PSA 97.83, QED 0.52
Compound (SMILES): NC(=O)CCc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIKey: UYGBEIQHCQEUJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.49, ALogP 4.5, HBA 4, HBD 2, PSA 89.59, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)nn2)cc1O
InChIKey: SFOWHCRSIXBYGQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 801.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.33, ALogP 3.8, HBA 7, HBD 3, PSA 130.23, QED 0.35
Compound (SMILES): CC[C@@H](c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(Cc2ccccc2)CC1
InChIKey: BGCMSTKBIZEKJL-RUZDIDTESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of flag-tagged EZH2 in human PRC2 complex expressed in Sf9 insect cells using biotinylated histone H3K27 peptide as substrate after 60 mins in presence of 3H-SAM by scintillation proximity assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 517.74, ALogP 5.97, HBA 4, HBD 1, PSA 56.41, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)C2c2ccccc2Cl)cc1
InChIKey: ATXHFLFIZNYCIY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.93, ALogP 5.31, HBA 6, HBD 1, PSA 93.14, QED 0.36
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc2sc(-c3ccccc3)nc12
InChIKey: ZWRUQFMXUZVKQY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.45, ALogP 3.99, HBA 6, HBD 2, PSA 76.72, QED 0.57
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2c(F)cccc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: DRNWJLKVEKDFSR-BQXSUFNCSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4917 nM (pChEMBL 5.309999942779541)
Descriptors: MW 714.91, ALogP 5.07, HBA 7, HBD 5, PSA 155.31, QED 0.1
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(O)/C=C/c2ccccc2)cc1
InChIKey: CQGPPHUKYJDTKC-BQYQJAHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 333.41, ALogP 2.05, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(F)cc2O1
InChIKey: DETFARFLYDJSRM-RJHJHSSFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.51, ALogP 3.2, HBA 6, HBD 2, PSA 79.62, QED 0.62
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3cccc(Cl)c3)CC2)c1
InChIKey: ZDMQMJDTXSERJC-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 374.94, ALogP 3.87, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cn3)ccc21
InChIKey: RJSPRRHTVDLJNI-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 468.56, ALogP 3.02, HBA 6, HBD 0, PSA 83.69, QED 0.58
Compound (SMILES): S=C(NCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: AQQHNITXTAOJBA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 488.81, ALogP 5.02, HBA 2, HBD 4, PSA 48.12, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZEYJNZQOPNCYCS-ZVQFBMPOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of FITC-GPMQSpTPLNG-OH binding to Plk1 PBD (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 283.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1566.63
Compound (SMILES): C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@@]45C)[C@@H]3CN2C1
InChIKey: PBSTXBXCICGBPQ-QUPYMMALSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 737.93, ALogP 0.42, HBA 13, HBD 7, PSA 198.84, QED 0.19
Compound (SMILES): CS(=O)(=O)c1nnc(-c2cc(F)c(COc3ccc(Cl)c(Cl)c3)cc2F)[nH]1
InChIKey: BXDJYBWEAVGZJB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells clamped to holding potential yielding 20 to 50% inactivation assessed as reduction in peak sodium current by PatchXpress electrophysiology assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 434.25, ALogP 4.04, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2nccnc2Cl)CC1
InChIKey: LXJXHZVHXDSQMA-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.23, ALogP 3.78, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H]1CCOC1
InChIKey: PEEXJHARKHZCBO-SAAIGDAKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 645.74, ALogP 3.06, HBA 8, HBD 2, PSA 117.64, QED 0.27
Compound (SMILES): CCCc1cc(F)ccc1[C@H](O)c1ncc[nH]1
InChIKey: IDFPQEHZYBXIFO-LBPRGKRZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human 1321N1 cells assessed as inhibition of trypsin-induced intracellular calcium flux pretreated for 60 mins followed by trypsin addition by Fluo-8 NW dye based FLIPR assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 234.27, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.85
Compound (SMILES): C[C@]1(C(=O)O[C@H]2CN3CCC2CC3)COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUQSWYMJKUSTBX-LADGPHEKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from recombinant human muscarinic M1 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.51, ALogP 3.37, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCl)C[C@@H]1CCCNC1=O
InChIKey: YKZCRZPQPWXTBC-QMMMHVTISA-N
Target: Protease (SINGLE PROTEIN), Norovirus Hu/GII.4-2002/WeertE022/2002/NL
UniProt: G1FEK8
Assay: Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 635.21, ALogP 4.85, HBA 5, HBD 4, PSA 125.63, QED 0.19
Compound (SMILES): COc1ncc(NC(=O)C2CCN(c3ncccc3Cl)CC2)cc1Cl
InChIKey: QWGVKJBBIJDMNS-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.26, ALogP 3.65, HBA 5, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)cc1
InChIKey: PBNSQHFRYWPHCN-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 551.43, ALogP 8.56, HBA 4, HBD 3, PSA 90.73, QED 0.2
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: PJUHXZOBWSJDFF-ONEGZZNKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 468.6, ALogP 4.1, HBA 5, HBD 0, PSA 58.44, QED 0.49
Compound (SMILES): c1ccc2cc(OCCCCCCN3CCCCCC3)ccc2c1
InChIKey: JFNISQGJOPYLLU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.5, ALogP 5.66, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: IJACPSRZMCMCSS-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human choline kinase alpha1 using [methyl-14C]choline as substrate assessed as reduction in rate of incorporation of 14C from [methyl-14C]choline into phosphocholine preincubated for 5 mins followed by substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 777.8, ALogP 10.96, HBA 4, HBD 0, PSA 32.7, QED 0.09
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: RSOUYEFZOJGLDP-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 483.04, ALogP 4.37, HBA 5, HBD 0, PSA 58.44, QED 0.47
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIKey: CGELBKRUWLJWAL-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 substrate pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 309.37, ALogP 2.07, HBA 5, HBD 1, PSA 84.71, QED 0.43
Compound (SMILES): N#Cc1ccc2c(-c3ccc(C(N)=O)c(C4CCCC4)c3)c[nH]c2n1
InChIKey: JDDSUFDPOJZHHI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.86, HBA 3, HBD 2, PSA 95.56, QED 0.76
Compound (SMILES): Cc1nc2c(N)nc(NCc3cccs3)nc2s1
InChIKey: FAQMPXZLGHDHHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 277.38, ALogP 2.65, HBA 7, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: RMZMULPZUXWJGE-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Enzymatic Activity Assay for Rec Human PI3Kgamma: The activity of recombinant human PI3Kγ (aa144-1102)-6His was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at rt. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kγ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of PI3Kγ for 15 min prior to the addition of 2 l substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter.
Measurement: IC50 = 0.794 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.57, ALogP 3.2, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: YGDJDTAOSNKZNJ-NSCUHMNNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.94, ALogP 5.24, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): C/C(=C\COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)CO[Si](C)(C)C(C)(C)C
InChIKey: JGQSMACHANJTOE-DHJMNKTESA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to butyrophilin 3A1 in human Vgamma9/Vdelta2 T-cells assessed as activation of Vgamma9/Vdelta2 T-cells by upregulation of CD69 and CD25 after 18 hrs
Measurement: EC50 = 10.62 nM (pChEMBL 7.96999979019165)
Descriptors: MW 485.63
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccccc3C(F)(F)F)CC2)c1
InChIKey: WFGCWDROXSABTJ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 394.47, ALogP 4.24, HBA 3, HBD 1, PSA 31.4, QED 0.77
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCOCC2)nn1
InChIKey: MZHUMVKVOBKWDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 2.01, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): N#Cc1c(-c2cccc(C(F)(F)F)c2)nc(SCC(=O)Nc2nc(-c3cc(Cl)c(N)c(Cl)c3)cs2)[nH]c1=O
InChIKey: XYEUYJBZFFRPIN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by SPR method
Measurement: Kd = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 597.43, ALogP 6.07, HBA 8, HBD 3, PSA 137.55, QED 0.14
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3cnc(N)nc3)cc(Cl)c2C1=O
InChIKey: SOBMEMRPVOUYEF-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 328.8, ALogP 3.13, HBA 4, HBD 1, PSA 72.11, QED 0.94
Compound (SMILES): Fc1ccc2[nH]cc(C3CCCNC3)c2c1
InChIKey: DOFKTGJHTOAAJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 218.28, ALogP 2.77, HBA 1, HBD 2, PSA 27.82, QED 0.76
Compound (SMILES): CNCCNC(=O)c1cc(C(C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: MUSGURQXGKSPBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 452.53, ALogP 2.73, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(CF)COC(CF)(CF)C(N)=N2)c1
InChIKey: IOFNDJLWBOSVRD-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.41, ALogP 2.88, HBA 6, HBD 2, PSA 113.39, QED 0.66
Compound (SMILES): C[C@@]1(C(=O)O[C@H]2CN3CCC2CC3)COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUQSWYMJKUSTBX-UPVQGACJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from recombinant human muscarinic M1 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.51, ALogP 3.37, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc(I)cc3)nn2)cc1O
InChIKey: FBASDGYGZWXBIZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 579.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 479.23, ALogP 1.51, HBA 7, HBD 3, PSA 130.23, QED 0.46
Compound (SMILES): CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2c(F)cccc2Cl)CN1
InChIKey: QNBOBXHGPZGZTB-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 526.02, ALogP 2.98, HBA 6, HBD 2, PSA 94.86, QED 0.46
Compound (SMILES): Cc1ccc(C2CC(c3cc4cc(Br)ccc4o3)=Nc3ccccc3S2)cc1
InChIKey: AGAJLNVQZJQNJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 448.39, ALogP 7.86, HBA 3, HBD 0, PSA 25.5, QED 0.31
Compound (SMILES): C=Cc1cc([C@@H](C)NC(=O)/C(C)=C/c2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: SSOPOAVBLBEYOL-WBWKYDSYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.61, ALogP 5.28, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): COc1cc(C2SCC(=O)N2NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc(OC)c1OC
InChIKey: ABURYVSKCVYHFP-UHFFFAOYSA-N
Target: Tubulin beta-5 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07437
Assay: Inhibition of tubulin beta polymerization in human MCF7 cells after 18 to 24 hrs by ELISA based spectrophotometric analysis
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 562.6, ALogP 4.17, HBA 9, HBD 1, PSA 116.54, QED 0.3
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1
InChIKey: YDLRNYPCUDZBDY-SARPRWNPSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to biotin labeled recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells by biolayer interferometry analysis
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 713.3, ALogP 3.55, HBA 9, HBD 5, PSA 173.77, QED 0.15
Compound (SMILES): Cc1[nH]nc2c1C(c1ccc(Cl)cc1)c1c(nc3c(c1N)CCCC3)O2
InChIKey: RTBXQTQOIYLQKP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 > 68150 nM (pChEMBL 4.166999816894531)
Descriptors: MW 366.85, ALogP 4.51, HBA 4, HBD 2, PSA 76.82, QED 0.52
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: QMBYPRSCPXSELE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 320.89, ALogP 4.6, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCCOCc2c(F)cccc2Cl)n1-c1ccc(F)cc1
InChIKey: KWGZAQFPMQVQJF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHOK1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 567.92, ALogP 8.75, HBA 4, HBD 0, PSA 27.05, QED 0.15