lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@H]4CCC(F)(F)C4)nc(-c4cncc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: XGRJPWINIPKAGC-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 503.44, ALogP 4.64, HBA 9, HBD 2, PSA 125.19, QED 0.46
Compound (SMILES): COc1ccccc1C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: CSVDRYQOSJZFKX-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.45, ALogP 2.99, HBA 5, HBD 0, PSA 65.07, QED 0.82
Compound (SMILES): CNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)O)n1)OC[C@@H]1COC[C@@H](C)N21
InChIKey: KUFMKVZAFGRWKX-NEPJUHHUSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 mins followed by substrate addition measured after 25 to 35 mins by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 410.48, ALogP 2.28, HBA 8, HBD 3, PSA 108.42, QED 0.6
Compound (SMILES): C[C@H]1[C@@H](CCCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: TWNBMRALTHEHOI-LDWPZCJESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 944.12, ALogP 7.37, HBA 15, HBD 3, PSA 208.95, QED 0.06
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN(CC)CC)cc2)n(CCC)c1=O
InChIKey: KVPIAIFOMOHNRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 567.74, ALogP 2.47, HBA 10, HBD 1, PSA 106.63, QED 0.3
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccc(F)c(C(F)(F)F)c4)c(N)oc23)ccn1
InChIKey: QHHOSMNBNCSDMY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 402.35, ALogP 5.68, HBA 5, HBD 2, PSA 76.97, QED 0.43
Compound (SMILES): Nc1cc(-c2cccs2)c2oc(-c3ccco3)nc2c1
InChIKey: UVPGKVICQAMXGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 282.32, ALogP 4.4, HBA 5, HBD 1, PSA 65.19, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3[nH]ncc3c2)C1
InChIKey: HTKXEUQIKGGWGD-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.85, ALogP 2.68, HBA 5, HBD 1, PSA 84.52, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCc4c(F)cccc43)cn2)c1
InChIKey: VTBZXRRFAQZNQE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 323.33, ALogP 3.32, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
InChIKey: QDDZMHBFJYESQD-JDHAFQEFSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Induction of VIPR1 receptor internalization in CHOK1 cells expressing human VIPR1 by beta-galactosidase reporter gene assay
Measurement: EC50 = 10.24 nM (pChEMBL 7.989999771118164)
Descriptors: MW 3362.93
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: DZBKAUMYTFPJIS-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 531.61, ALogP 5.73, HBA 7, HBD 1, PSA 97.31, QED 0.34
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)[C@@H]1CO.Cl
InChIKey: QUQSBMYCYZBVNI-DFQHDRSWSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4 after 30 mins by scintillation counting analysis
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 367.4, ALogP 2.65, HBA 6, HBD 3, PSA 94.14, QED 0.66
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: VBUWHHLIZKOSMS-HWPLGXJVSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Inhibition of human VIP1 receptor
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 3326.84
Compound (SMILES): O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
Target: Cation-independent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11717
Assay: Displacement of pentamannosyl phosphate bovine serum albumin from M6P/IGF2R
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 260.13, ALogP -3.1, HBA 7, HBD 6, PSA 156.91, QED 0.29
Compound (SMILES): CCN(C)Cc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)cc1
InChIKey: ZTTNXKZAEAOALQ-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.43, ALogP 3.76, HBA 5, HBD 1, PSA 59, QED 0.58
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)cc1
InChIKey: AKDWZABFHVMSAR-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 369.46, ALogP 4.15, HBA 5, HBD 1, PSA 59, QED 0.53
Compound (SMILES): CCN(CC)Cc1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1
InChIKey: RNVBVAKSTZGFES-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 369.46, ALogP 4.15, HBA 5, HBD 1, PSA 59, QED 0.53
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(CN3CCCC3)cc2)cc1OC
InChIKey: FCPXMTRPUNBAMX-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 367.45, ALogP 3.9, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2cccc(CN3CCCC3)c2)cc1OC
InChIKey: BHLBALOTBQMSMR-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 367.45, ALogP 3.9, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(CN3CCCCC3)cc2)cc1OC
InChIKey: ZCKUICVLUWNROO-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 381.47, ALogP 4.29, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CCN(C)Cc1ccc(-c2cc(=O)c3cc(OC)c(OC)cc3o2)cc1
InChIKey: KMKNEUBBKIEMSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 353.42, ALogP 3.93, HBA 5, HBD 0, PSA 51.91, QED 0.67
Compound (SMILES): CCN(CC)Cc1ccc(-c2cc(=O)c3cc(OC)c(OC)cc3o2)cc1
InChIKey: QAPQDRDPOUQKFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 367.45, ALogP 4.32, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): CCN(CC)Cc1cccc(-c2cc(=O)c3cc(OC)c(OC)cc3o2)c1
InChIKey: OCSRLKMGXWXVMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 367.45, ALogP 4.32, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): COc1cc2oc(-c3cccc(CN4CCCC4)c3)cc(=O)c2cc1OC
InChIKey: OUNDSHGRRIEVRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.43, ALogP 4.07, HBA 5, HBD 0, PSA 51.91, QED 0.68
Compound (SMILES): COc1cc2oc(-c3ccc(CN4CCCCC4)cc3)cc(=O)c2cc1OC
InChIKey: LOYKCNXJSFGKJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.46, ALogP 4.46, HBA 5, HBD 0, PSA 51.91, QED 0.65
Compound (SMILES): CCN(C)Cc1ccc(C2CC(=O)c3cc(OC)c(OC)cc3O2)cc1
InChIKey: UHRHBYXYOQQIDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 355.43, ALogP 3.86, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CCN(CC)Cc1ccc(C2CC(=O)c3cc(OC)c(OC)cc3O2)cc1
InChIKey: PPGIQYYFMPZHTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.46, ALogP 4.25, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): CCN(CC)Cc1cccc(C2CC(=O)c3cc(OC)c(OC)cc3O2)c1
InChIKey: XWNQMRQGBQDVTF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.46, ALogP 4.25, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(c1ccc(CN3CCCC3)cc1)O2
InChIKey: ZINFYRCWOWQQQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 367.45, ALogP 4.01, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(c1cccc(CN3CCCC3)c1)O2
InChIKey: VOBDWWMRAWTVTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 367.45, ALogP 4.01, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(c1ccc(CN3CCCCC3)cc1)O2
InChIKey: WXFFIKRZVNKVTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 381.47, ALogP 4.4, HBA 5, HBD 0, PSA 48, QED 0.77
Compound (SMILES): CCN(C)Cc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: NFQKQSYTVBNZFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 353.42, ALogP 3.93, HBA 5, HBD 0, PSA 51.91, QED 0.67
Compound (SMILES): CCN(CC)Cc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: NLPNIQWWVZDFHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.45, ALogP 4.32, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): CCN(CC)Cc1cccc(-c2coc3cc(OC)c(OC)cc3c2=O)c1
InChIKey: CLOKOHIPAIZQGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 367.45, ALogP 4.32, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): COc1cc2occ(-c3ccc(CN4CCCC4)cc3)c(=O)c2cc1OC
InChIKey: LZQNOKJATRQWGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.43, ALogP 4.07, HBA 5, HBD 0, PSA 51.91, QED 0.68
Compound (SMILES): COc1cc2occ(-c3cccc(CN4CCCC4)c3)c(=O)c2cc1OC
InChIKey: BCUXBPKLMXQIAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.43, ALogP 4.07, HBA 5, HBD 0, PSA 51.91, QED 0.68
Compound (SMILES): COc1cc2occ(-c3ccc(CN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: SJPMKCPGKRWOAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman's method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 379.46, ALogP 4.46, HBA 5, HBD 0, PSA 51.91, QED 0.65
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2SCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: FKMCOZWXYUHFMO-BAAZWYGWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 933.11, ALogP -0.62, HBA 11, HBD 9, PSA 302.78, QED 0.12
Compound (SMILES): CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1
InChIKey: FECGNJPYVFEKOD-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 349.41, ALogP 1.31, HBA 6, HBD 2, PSA 91.64, QED 0.47
Compound (SMILES): Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1
InChIKey: RRZVGDGTWNQAPW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Alphascreen assay. Binding to BAZ2AA (domain start/stop: H1769-Q1872) by alphascreen assay
Measurement: IC50 = 136.1 nM (pChEMBL 6.869999885559082)
Descriptors: MW 357.42, ALogP 2.8, HBA 7, HBD 0, PSA 77.25, QED 0.55
Compound (SMILES): O=C(CN[C@@H]1CCNC1)N1CCC[C@H]1B(O)O
InChIKey: DVJAMEIQRSHVKC-BDAKNGLRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 241.1
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: OFPIUVWAKQZUIM-QPIJBDHSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 492.4 nM (pChEMBL 6.309999942779541)
Descriptors: MW 372.47, ALogP 2.97, HBA 4, HBD 2, PSA 56.59, QED 0.64
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: VJZRDHMYGGAESZ-OAMVWWEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): COCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: UYGFJIGRMKBZLQ-FHFFSXEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 112.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 416.52, ALogP 2.98, HBA 5, HBD 2, PSA 65.82, QED 0.69
Compound (SMILES): COCCCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: SEDBENQLPJARLA-HUWHEGBLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.58, ALogP 3.77, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CC(F)(F)F)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: BFOHNXVBZSBXSR-QPIJBDHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.47, ALogP 3.9, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(C[C@H]4CCCO4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: LNQPYIWSUOJQBD-SEBISSJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.56, ALogP 3.52, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(Cc4ccco4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: WZAZEPLODMAZLF-HUWHEGBLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.53, ALogP 4.13, HBA 5, HBD 2, PSA 69.73, QED 0.49
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CC(F)F)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: JWDRHVBIYDALBA-QKFIMVKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.48, ALogP 3.6, HBA 4, HBD 2, PSA 56.59, QED 0.66
Compound (SMILES): CCOCCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: VJEFEWVQZLNZRK-HUWHEGBLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 754.2 nM (pChEMBL 6.119999885559082)
Descriptors: MW 444.58, ALogP 3.77, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CC4(O)CC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: IXLMSOZZIRFPBI-CJAUKZNDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 19.82 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.53, ALogP 2.86, HBA 5, HBD 3, PSA 76.82, QED 0.59
Compound (SMILES): CCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: NBLUVCZCJORLAD-FHFFSXEHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.52, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.69
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CCF)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: ZKJFTELOPPIOHR-PPEGHBKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.49, ALogP 3.31, HBA 4, HBD 2, PSA 56.59, QED 0.69
Compound (SMILES): C[C@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: MAPAXBAKVFNWLC-RXKXBSHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.52, ALogP 2.72, HBA 5, HBD 3, PSA 76.82, QED 0.6
Compound (SMILES): CCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: NEBBAHYWOKJRAN-PPEGHBKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 3.36, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): COCCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: NUMXVDJOTIEBPO-OAMVWWEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 139.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 430.55, ALogP 3.38, HBA 5, HBD 2, PSA 65.82, QED 0.62
Compound (SMILES): Cl.Cl.OCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: WGXAJZHODPFYCS-PPEGHBKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.49, ALogP 2.33, HBA 5, HBD 3, PSA 76.82, QED 0.61
Compound (SMILES): CCOCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: JAVLILLMFNBGTC-OAMVWWEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 134.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 430.55, ALogP 3.38, HBA 5, HBD 2, PSA 65.82, QED 0.62
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(C[C@@H]4CCCO4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: LNQPYIWSUOJQBD-WILDSTOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 26.79 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.56, ALogP 3.52, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(Cc4ccoc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: RYZRGLUJUBSWJQ-HUWHEGBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 154.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 438.53, ALogP 4.13, HBA 5, HBD 2, PSA 69.73, QED 0.49
Compound (SMILES): C[C@@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: MAPAXBAKVFNWLC-MVSSEZNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.52, ALogP 2.72, HBA 5, HBD 3, PSA 76.82, QED 0.6
Compound (SMILES): COc1ccc(O)c(C(C)(C)C)c1.COc1ccc(O)cc1C(C)(C)C
InChIKey: CZBZUDVBLSSABA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.49
Compound (SMILES): Oc1ccc(/N=N/c2nccs2)c(O)c1
InChIKey: SHNIKUXMZFPPCS-VAWYXSNFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 45040 nM (pChEMBL 4.349999904632568)
Descriptors: MW 221.24, ALogP 2.97, HBA 6, HBD 2, PSA 78.07, QED 0.76
Compound (SMILES): COc1ccc(C2OC3=Nc4cc(C)c(C)cc4NC3=C2O)cc1
InChIKey: MYNYGRCFWOTNKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.36, ALogP 4.31, HBA 5, HBD 2, PSA 63.08, QED 0.86
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(C(C)(C)C)cc3)cc2[nH]1
InChIKey: LLCOPNLHEVOYFS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.36, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)sc1nncn12
InChIKey: HRBVAEOOKCYONQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 189.24, ALogP 2.25, HBA 4, HBD 0, PSA 30.19, QED 0.54
Compound (SMILES): Cl/N=C1/C=CC=C/C1=N/Cl
InChIKey: RPGWWMBMIIJENL-OZDSWYPASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 175.02, ALogP 2.3, HBA 2, HBD 0, PSA 24.72, QED 0.5
Compound (SMILES): Oc1c(/N=N/c2nnn[nH]2)ccc2ccccc12
InChIKey: WTOMASUNAPBPMR-OUKQBFOZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 240.23, ALogP 2.47, HBA 6, HBD 2, PSA 99.41, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)[nH]c2=O)cc1
InChIKey: NVVKOBSVOCFOEN-CCEZHUSRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 18090 nM (pChEMBL 4.739999771118164)
Descriptors: MW 294.29, ALogP 1.14, HBA 6, HBD 3, PSA 137.97, QED 0.73
Compound (SMILES): COc1ccccc1C1OC2=Nc3cc([N+](=O)[O-])ccc3NC2=C1O
InChIKey: YXHCDRWQVOCBMU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.31, ALogP 3.6, HBA 7, HBD 2, PSA 106.22, QED 0.65
Compound (SMILES): N=C1OC(c2ccccc2)C(O)=C1O
InChIKey: GYGWXJUBOCGYDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 191.19, ALogP 2.06, HBA 4, HBD 3, PSA 73.54, QED 0.64
Compound (SMILES): CC1=C(O)C(=O)C(c2c(C)cc(C)c(Br)c2C)=C(O)C1=O
InChIKey: MOMQVHNCBIQCDX-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  51770 nM (pChEMBL 4.285999774932861)
Descriptors: MW 351.2, ALogP 3.63, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.O=C(O)C(O)C(O)C(=O)O
InChIKey: KUBARPMUNHKBIQ-ZBPSDVLKSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Affinity On-target Cellular interaction: (Inhibition of glucosylceramide synthesis in K562 cells, cellular assay) EUB0002567aTar UGCG
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.55, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.55
Compound (SMILES): CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21
InChIKey: ACCFLVVUVBJNGT-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha in presence of ATP by scintillation proximity assay
Measurement: IC50 = 6.07 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.49, ALogP 3.21, HBA 7, HBD 1, PSA 82.17, QED 0.55
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: GMPZPHGHNDMRKL-RZDIXWSQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 409.92, ALogP 4.37, HBA 6, HBD 0, PSA 56.07, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1
InChIKey: KURQKNMKCGYWRJ-HNNXBMFYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from human adenosine A3 receptor expressed in CHO-K1 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 2498 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.43, ALogP 2.12, HBA 10, HBD 1, PSA 127, QED 0.51
Compound (SMILES): CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
InChIKey: BLIJXOOIHRSQRB-PXYINDEMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.85, ALogP 2.67, HBA 6, HBD 3, PSA 119.62, QED 0.59
Compound (SMILES): COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1
InChIKey: KPJDVVCDVBFRMU-AREMUKBSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 468.58, ALogP 5.49, HBA 5, HBD 2, PSA 59.07, QED 0.32
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: HNFMVVHMKGFCMB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 120 mins by hotspot kinase assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1
InChIKey: TTZSNFLLYPYKIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of human MERTK by discoverX kinome scan assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.59, ALogP 3.78, HBA 7, HBD 3, PSA 112.24, QED 0.32
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CN(C)CC1CCOC1(c1ccccc1)c1ccccc1
InChIKey: BOTHKNZTGGXFEQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 281.4, ALogP 3.53, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: GQBRZBHEPUQRPL-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 482.54, ALogP 6.74, HBA 5, HBD 2, PSA 101.66, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ncco2)nc1-c1ccccc1)C1CCCCC1
InChIKey: HSHPBORBOJIXSQ-HARLFGEKSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus NS2B-NS3 protease
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 564.71, ALogP 4.07, HBA 8, HBD 3, PSA 129.46, QED 0.36
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1
InChIKey: ZWASRJHIEFYJGL-BFUOFWGJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.46, ALogP 4.51, HBA 4, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): COc1ccc([C@H]2CNC(=O)[C@H](Cc3cccc(C)c3)C2)cc1OC1CCCC1
InChIKey: ABEJDMOBAFLQNJ-NHCUHLMSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.53, ALogP 4.79, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1
InChIKey: KQKBMHGOHXOHTD-KKUQBAQOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 519.63, ALogP 2.2, HBA 7, HBD 2, PSA 95.39, QED 0.4
Compound (SMILES): C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIKey: GWGNPYYVGANHRJ-GDBMZVCRSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A1 by radiometric assay
Measurement: IC50 = 8.19 nM (pChEMBL 8.09000015258789)
Descriptors: MW 394.48, ALogP 1.94, HBA 7, HBD 1, PSA 88.41, QED 0.73
Compound (SMILES): O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: YWGYNGCRVZLMCS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: FAAH Assay 1: T84 frozen cell pellets or transfected SK-N-MC cells (contents of 1×15 cm culture dishes) were homogenized in 50 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% Glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture consisted of 50 μL of the cell homogenate, 10 μL of the test compound, and 40 μL of anandamide [1-3H-ethanolamine] (3H-AEA, Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 80 nM. The reaction mixture was incubated at rt for 1 h. During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 μL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 μL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 μL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA). After the 1 h incubation, 60 μL of the reaction mixture were transferred to the charcoal plates, which were then assembled on top of the DYNEX plates using Centrifuge Alignment Frames (catalog number MACF09604, Millipore). The unbound labeled ethanolamine was centrifuged through to the bottom plate (5 min at 2000 rpm), which was preloaded with the scintillant, as described above. The plates were sealed and left at rt for 1 h before counting on a Hewlett Packard TopCount.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.81, ALogP 3.41, HBA 5, HBD 1, PSA 66.93, QED 0.84
Compound (SMILES): O=C(Cc1ccc(-c2ccc(N3CCOCC3)cc2)cn1)NCc1cccc(F)c1
InChIKey: CMKKPJNMYLOUCE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 405.47, ALogP 3.58, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CN1CCN(C(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2O3)CC1
InChIKey: JUQMLSGOTNKJKI-IZUQBHJASA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of human PP5 phosphatase domain extracted from Escherichia coli BL21 using pNPP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 22110 nM (pChEMBL 4.659999847412109)
Descriptors: MW 268.31, ALogP -0.36, HBA 4, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(nc3cc(OC)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HMYVZDWJFQOHCD-XEZGQWAWSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to Hepatitis C virus genotype 3a NS4B assessed as inhibition constant
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 837.01, ALogP 3.84, HBA 12, HBD 3, PSA 204.33, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2CCNCCCCCO
InChIKey: CVPTTZZCRDVGSU-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of AC1 (unknown origin) expressed in HEK293 cells assessed as decrease in Ca2+/calmodulin-mediated cAMP accumulation by enzyme immunoassay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 0.16, HBA 7, HBD 3, PSA 101.88, QED 0.59
Compound (SMILES): Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12
InChIKey: VLULRUCCHYVXOH-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 3.17, HBA 4, HBD 0, PSA 39.15, QED 0.81
Compound (SMILES): N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1
InChIKey: WDJHHCAKBRKCLW-IBGZPJMESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 10658 nM (pChEMBL 4.96999979019165)
Descriptors: MW 596.58, ALogP 0.83, HBA 9, HBD 9, PSA 282.87, QED 0.09
Compound (SMILES): C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIKey: APWZIFIAVVFPNT-PELKAZGASA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of GABA receptor alpha1gamma2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.37, ALogP 1.98, HBA 3, HBD 3, PSA 97.79, QED 0.8
Compound (SMILES): COCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1
InChIKey: DWTFBJGTRBMHPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Cell-Based Assay: A stable CHO cell line expressing recombinant human 5-HT4 receptor and pCRE-Luc reporter system was used for cell-based assay. The assay offers a non-radioactive based approach to determine binding of a compound to GPCRs. In this specific assay, the level of intracellular cyclic AMP which is modulated by activation or inhibition of the receptor is measured. The recombinant cells harbor luciferase reporter gene under the control of cAMP response element.The above cells were grown in 96 well clear bottom white plates in Hams F12 medium containing 10% fetal bovine serum (FBS). Prior to the addition of compounds or standard agonist, cells were serum starved overnight. Increasing concentrations of test compounds were added in OptiMEM medium to the cells. The incubation was continued at 37° C. in CO2 incubator for 4 hours. Medium was removed and cells were washed with phosphate buffered saline.
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 383.5, ALogP 3.88, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: LNXDUSQEXVQFGP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human Histamine H3 receptor expressed in CHO-K1 cells co-transfected with CRE-Luc reporter gene assessed as inhibition constant incubated for 4 hrs in presence of forskolin by luminescence plate reader analysis
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.5, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.83
Compound (SMILES): [11CH3]OCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1
InChIKey: VGIYMYGMVXPMKV-GWDMYEQXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha2A receptor (unknown origin)
Measurement: Kd = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.44, ALogP 2.19, HBA 6, HBD 0, PSA 47.06, QED 0.82
Compound (SMILES): C[C@H](Oc1ccc(-c2nc(-c3ccc4[nH]cnc4c3)no2)cc1C(F)(F)F)C(F)(F)F
InChIKey: NJNXCJPSMWKXHO-VIFPVBQESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Modulation of S1PR1 (unknown origin)
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.32, ALogP 5.63, HBA 5, HBD 1, PSA 76.83, QED 0.41
Compound (SMILES): Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: YXFNPRHZMOGREC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A1 receptor
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 367.45, ALogP 3.61, HBA 4, HBD 2, PSA 106.17, QED 0.84
Compound (SMILES): CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: NVOYVOBDTVTBDX-AGUVMIOSSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.42, ALogP 1.45, HBA 4, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12
InChIKey: LWGUASZLXHYWIV-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant by TR-FRET analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 336.38, ALogP 3.02, HBA 4, HBD 2, PSA 109.54, QED 0.77