lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)N(C)C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1
InChIKey: RIKHVBSKPOGBAX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 470.94, ALogP 4.21, HBA 6, HBD 1, PSA 112.39, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1cc(C)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1C#N
InChIKey: PAGYKRBZAXKOAL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 498.99, ALogP 4.99, HBA 6, HBD 1, PSA 112.39, QED 0.47
Compound (SMILES): Cc1cc(Cc2cccs2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: ASLHUAYUHCADOW-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 418.32, ALogP 3.61, HBA 5, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): Cc1cc(Cc2cccc3ccccc23)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: YSXUKSMIDAEZEQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.35, ALogP 4.7, HBA 4, HBD 1, PSA 63.99, QED 0.47
Compound (SMILES): Cc1cc(Cc2cccnc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: HYBNRKVKHVLZGU-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.27, ALogP 2.94, HBA 5, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): Cc1cc(Cc2ccc(C(N)=O)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: IMSKONLMQRQUQO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.31, ALogP 2.64, HBA 5, HBD 2, PSA 107.08, QED 0.6
Compound (SMILES): Cc1cc(Cc2ccc(C#N)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: QFFAMOWJLHRYFH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.3, ALogP 3.42, HBA 5, HBD 1, PSA 87.78, QED 0.66
Compound (SMILES): COc1cc(Cc2cc(C)nn(CC(=O)Nc3ccc(I)cc3)c2=O)cc(OC)c1
InChIKey: COJKOCXBOKKCES-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.34, ALogP 3.4, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): Cc1cc(Cc2cccc(Cl)c2)c(=O)n(CC(=O)Nc2ccc(I)cc2)n1
InChIKey: PSLAZNCKJKOLBS-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.73, ALogP 4.04, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CC1=NN(CC(=O)Nc2ccc(I)cc2)C(=O)CC1
InChIKey: LFQQXAZIDQFKMO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.18, ALogP 2.23, HBA 3, HBD 1, PSA 61.77, QED 0.83
Compound (SMILES): Cc1ccc(=O)n(CC(=O)Nc2ccc(I)cc2)n1
InChIKey: NYESQGZOTNMZAB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.16, ALogP 1.8, HBA 4, HBD 1, PSA 63.99, QED 0.84
Compound (SMILES): COc1cccc(C(=O)c2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: LVXGAEPFJDNERL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.3, ALogP 3.19, HBA 6, HBD 1, PSA 90.29, QED 0.58
Compound (SMILES): COc1ccc(Nc2c(C(C)=O)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: VRBJPKODQPKKFN-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.34, ALogP 3.91, HBA 7, HBD 2, PSA 102.32, QED 0.49
Compound (SMILES): Cc1cc(N)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: WPYRTEPZXMIHCR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.18, ALogP 1.54, HBA 5, HBD 2, PSA 90.01, QED 0.89
Compound (SMILES): COc1ccc(Nc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: PVYJAQPPAZLPCA-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.3, ALogP 3.71, HBA 6, HBD 2, PSA 85.25, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: ZXZVORLKOGCNCE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.31, ALogP 3.21, HBA 6, HBD 2, PSA 102.32, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Br)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: NIPQLMFTYDYKDL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.18, ALogP 3.97, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: AJOBDTHTCCXCQQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.29, ALogP 3.63, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): COc1cc(=O)oc2cc(OCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: XYMNXQZLQMQWHO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 570.69, ALogP 4.64, HBA 8, HBD 1, PSA 97.14, QED 0.22
Compound (SMILES): COc1cc(=O)oc2cc(OCCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: IUOBAYQUFIRIFW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 584.72, ALogP 5.03, HBA 8, HBD 1, PSA 97.14, QED 0.19
Compound (SMILES): COc1cc(=O)oc2cc(OCCCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: ZRZOBRDQJAZAHG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 598.74, ALogP 5.42, HBA 8, HBD 1, PSA 97.14, QED 0.17
Compound (SMILES): O=C(CN1CCN(CCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: WFJSAZFTQDCBDU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 588.71, ALogP 5.52, HBA 7, HBD 1, PSA 87.91, QED 0.24
Compound (SMILES): O=C(CN1CCN(CCCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: LIGXGSONOCBWSR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 602.74, ALogP 5.91, HBA 7, HBD 1, PSA 87.91, QED 0.17
Compound (SMILES): O=C(CN1CCN(CCCCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: RFMLTHAJELVKLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 616.76, ALogP 6.3, HBA 7, HBD 1, PSA 87.91, QED 0.15
Compound (SMILES): O=C(CN1CCN(CCCCCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: CTGCJJGSKOQITO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 630.79, ALogP 6.69, HBA 7, HBD 1, PSA 87.91, QED 0.13
Compound (SMILES): O=C(CN1CCN(CCCCCCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: HUQDZMOHVVJHEF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 644.82, ALogP 7.08, HBA 7, HBD 1, PSA 87.91, QED 0.11
Compound (SMILES): O=C(CN1CCN(CCCCOc2ccc3ccc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: HRESYZKNQSWLGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 540.66, ALogP 4.64, HBA 7, HBD 1, PSA 87.91, QED 0.24
Compound (SMILES): O=C(CN1CCN(CCCCCOc2ccc3ccc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: GRAHOHOHWNFDDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 554.69, ALogP 5.03, HBA 7, HBD 1, PSA 87.91, QED 0.22
Compound (SMILES): O=C(CN1CCN(CCCCCCOc2ccc3ccc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: XAPQIBLRQAOZQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 568.72, ALogP 5.42, HBA 7, HBD 1, PSA 87.91, QED 0.19
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: RFIJTJVQDQTLEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 526.64, ALogP 4.16, HBA 7, HBD 1, PSA 87.91, QED 0.36
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: ZICKHCKGQJNYPU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 540.66, ALogP 4.55, HBA 7, HBD 1, PSA 87.91, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: JIZMVVINYFLRDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 554.69, ALogP 4.94, HBA 7, HBD 1, PSA 87.91, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: BGOVDTOQIRZTJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 568.72, ALogP 5.33, HBA 7, HBD 1, PSA 87.91, QED 0.2
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: VRTZOHZVMJKYNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 582.75, ALogP 5.72, HBA 7, HBD 1, PSA 87.91, QED 0.18
Compound (SMILES): COc1cc(=O)oc2cc(OCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: QHOLDIQQONVHTG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 542.64, ALogP 3.86, HBA 8, HBD 1, PSA 97.14, QED 0.34
Compound (SMILES): COc1cc(=O)oc2cc(OCCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: CSOBROVYJLLXAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 556.66, ALogP 4.25, HBA 8, HBD 1, PSA 97.14, QED 0.24
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2ccccc2F)=NO1
InChIKey: KJGIGJJWYWBTFI-LWAJAQLZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 558.39, ALogP 5.08, HBA 5, HBD 3, PSA 117.09, QED 0.36
Compound (SMILES): Cc1ccc(C2=NOC(C)(C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)C2)cc1
InChIKey: IPHBDGKKCSWXIW-XYXHBKGXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 554.43, ALogP 5.25, HBA 5, HBD 3, PSA 117.09, QED 0.35
Compound (SMILES): COc1ccccc1C1=NOC(C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
InChIKey: XCAHCYCIROCQHV-QDLLFRBVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 570.43, ALogP 4.95, HBA 6, HBD 3, PSA 126.32, QED 0.33
Compound (SMILES): COc1ccc(C2=NOC(C)(C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)C2)cc1OC
InChIKey: XBGGGQXCSZSXPP-TYKNXJODSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 600.46, ALogP 4.96, HBA 7, HBD 3, PSA 135.55, QED 0.3
Compound (SMILES): COc1cccc(OC)c1C1=NOC(C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
InChIKey: WCFJGBKSAFVGBA-OORIHMLWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 600.46, ALogP 4.96, HBA 7, HBD 3, PSA 135.55, QED 0.3
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2c(Cl)cccc2Cl)=NO1
InChIKey: AVPIHYOGNDHDFW-SVQMELKDSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 609.29, ALogP 6.25, HBA 5, HBD 3, PSA 117.09, QED 0.28
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2cccc3ncccc23)=NO1
InChIKey: NTAQJAJGEJPNHM-YJJLJQPASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 591.45, ALogP 5.49, HBA 6, HBD 3, PSA 129.98, QED 0.25
Compound (SMILES): Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1
InChIKey: AWIVHRPYFSSVOG-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 271.27, ALogP 3.52, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1cccc(Br)c1
InChIKey: SLRZDLHTRSEMIP-MDWZMJQESA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.25, ALogP 4.03, HBA 4, HBD 2, PSA 95.12, QED 0.48
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccccc1
InChIKey: FNCNQQRAGRUAGW-GXDHUFHOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 345.36, ALogP 3.27, HBA 4, HBD 2, PSA 95.12, QED 0.55
Compound (SMILES): N#C/C(=C\c1cn(CCC(=O)O)c2ccccc12)C(=O)Nc1ccccc1
InChIKey: ANWQQIHREGEPPS-NTCAYCPXSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 359.39, ALogP 3.66, HBA 4, HBD 2, PSA 95.12, QED 0.52
Compound (SMILES): N#C/C(=C\c1cn(CCCC(=O)O)c2ccccc12)C(=O)Nc1ccccc1
InChIKey: LQFAYKYETKITCU-DTQAZKPQSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.41, ALogP 4.05, HBA 4, HBD 2, PSA 95.12, QED 0.48
Compound (SMILES): C/C(=C(/C#N)C(=O)Nc1ccccc1)c1cn(CC(=O)O)c2ccccc12
InChIKey: KPDMAIYTHHMUDA-SAPNQHFASA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 359.39, ALogP 3.66, HBA 4, HBD 2, PSA 95.12, QED 0.54
Compound (SMILES): O=C(O)Cn1cc(/C=C(\Cl)C(=O)Nc2ccccc2)c2ccccc21
InChIKey: QYKMDIWFXQMDFZ-YBEGLDIGSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 354.79, ALogP 3.94, HBA 3, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): O=C(O)Cn1cc(/C=C/C(=O)Nc2ccccc2)c2ccccc21
InChIKey: WLVGCUALSXEFTD-ZHACJKMWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 320.35, ALogP 3.38, HBA 3, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccccc1
InChIKey: QCPYUSSMXZNTHP-RVDMUPIBSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 359.39, ALogP 3.3, HBA 4, HBD 1, PSA 86.33, QED 0.56
Compound (SMILES): CCCCN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccccc1
InChIKey: SAVPPDYCYGILCR-NBVRZTHBSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.47, ALogP 4.47, HBA 4, HBD 1, PSA 86.33, QED 0.45
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N(c1ccccc1)C1CCCCC1
InChIKey: LQKAOXPELYJVFR-XDJHFCHBSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.5, ALogP 5, HBA 4, HBD 1, PSA 86.33, QED 0.44
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N(Cc1ccccc1)c1ccccc1
InChIKey: RITHQVLBROTCDZ-RCCKNPSSSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.48, ALogP 4.87, HBA 4, HBD 1, PSA 86.33, QED 0.33
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N(CCc1ccccc1)c1ccccc1
InChIKey: JDOBKGGIABFUGU-OQKWZONESA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.51, ALogP 4.91, HBA 4, HBD 1, PSA 86.33, QED 0.31
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCc2ccccc21
InChIKey: HMLVYNGGOOQKLY-LFIBNONCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.4, ALogP 3.22, HBA 4, HBD 1, PSA 86.33, QED 0.56
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccccc21
InChIKey: GPOINCDNNRDNCO-SFQUDFHCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.61, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1Cc2ccccc2Cc2ccccc21
InChIKey: DNOOPWAFYSQXSI-HYARGMPZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.49, ALogP 4.77, HBA 4, HBD 1, PSA 86.33, QED 0.36
Compound (SMILES): CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2cccc(F)c12)c1ccccc1
InChIKey: OOULDHJRFPKRDZ-GXDHUFHOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.38, ALogP 3.43, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccc(F)cc12)c1ccccc1
InChIKey: OOMPWLQABODRLE-NTEUORMPSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.38, ALogP 3.43, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2cc(F)ccc12)c1ccccc1
InChIKey: UBCHZGHLCIKIOP-NTEUORMPSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.38, ALogP 3.43, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2c(F)cccc12)c1ccccc1
InChIKey: VXUIGSSEDRWECS-GXDHUFHOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.38, ALogP 3.43, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2cccc(Cl)c12)c1ccccc1
InChIKey: WYMGKXCLJHRDIV-GXDHUFHOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.83, ALogP 3.95, HBA 4, HBD 1, PSA 86.33, QED 0.52
Compound (SMILES): CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccc(Cl)cc12)c1ccccc1
InChIKey: FEJBHDNMOHYBAV-NTEUORMPSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.83, ALogP 3.95, HBA 4, HBD 1, PSA 86.33, QED 0.52
Compound (SMILES): CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2cc(Cl)ccc12)c1ccccc1
InChIKey: GQSXBKJRKCSACG-NTEUORMPSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.83, ALogP 3.95, HBA 4, HBD 1, PSA 86.33, QED 0.52
Compound (SMILES): CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2c(Cl)cccc12)c1ccccc1
InChIKey: DRIHYYBIVLIJMV-GXDHUFHOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.83, ALogP 3.95, HBA 4, HBD 1, PSA 86.33, QED 0.52
Compound (SMILES): Cc1cccc2c1c(/C=C(\C#N)C(=O)N(C)c1ccccc1)cn2CC(=O)O
InChIKey: WSWWKZWYMUALKG-LFIBNONCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.41, ALogP 3.6, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)c(/C=C(\C#N)C(=O)N(C)c1ccccc1)cn2CC(=O)O
InChIKey: KTVNEJPESCFMTE-LFIBNONCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.41, ALogP 3.6, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): Cc1ccc2c(/C=C(\C#N)C(=O)N(C)c3ccccc3)cn(CC(=O)O)c2c1
InChIKey: BUNALCLCHDBJED-LFIBNONCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.41, ALogP 3.6, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): Cc1cccc2c(/C=C(\C#N)C(=O)N(C)c3ccccc3)cn(CC(=O)O)c12
InChIKey: XCXMQZGRYGOQGK-LFIBNONCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.41, ALogP 3.6, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): O=C(O)Cn1c2ccccc2c2cc(C(=O)Nc3ccccc3)ccc21
InChIKey: NCXKHBBFXWXDRO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 344.37, ALogP 4.13, HBA 3, HBD 2, PSA 71.33, QED 0.58
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CC(C(=O)Nc1ccccc1)CC2
InChIKey: HUXWTTSNVWINFN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 348.4, ALogP 3.47, HBA 3, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)Nc1ccccc1)CC2
InChIKey: PUZHLYRRBZSLLV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.39, ALogP 3.32, HBA 3, HBD 2, PSA 74.57, QED 0.76
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)Cc1ccccc1)CC2
InChIKey: QPNAGIORRRGFGW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.4, ALogP 2.85, HBA 3, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): CC(=O)N1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIKey: YUHNDOWVUGYFBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldehyde addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 272.3, ALogP 1.63, HBA 3, HBD 1, PSA 62.54, QED 0.9
Compound (SMILES): CCCCCC(=O)N1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIKey: SQRAGDYNURAFHV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.41, ALogP 3.19, HBA 3, HBD 1, PSA 62.54, QED 0.83
Compound (SMILES): CC(C(=O)NCCC1CCCCCCC1)N1CCN(C(=O)C2CCCCC2)CC1
InChIKey: YNVZEOKFLJLJGW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 405.63, ALogP 3.97, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CN(C(=O)CN1CCNCC1)C1CCCC1
InChIKey: KVQVTYDCFMGGNH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.34, ALogP 0.29, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(OC)cc12
InChIKey: HGRHWEAUHXYNNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as increase in calcium mobilization by FLIPR assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 270.38, ALogP 3.39, HBA 2, HBD 1, PSA 28.26, QED 0.74
Compound (SMILES): CN(Cc1cccnc1)C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: SDRWIRLIBXNTMH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 381.46, ALogP 3.58, HBA 4, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): O=C(CCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: ZBBMPYVJMJCAIO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 125 uM NAM
Measurement: IC50 = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.44, ALogP 3.49, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): CC(NC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccnc1
InChIKey: OKZNTGUCODTXJS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 381.46, ALogP 3.8, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1cccnc1
InChIKey: SUTPKGOERYDKLQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.4, ALogP 3.56, HBA 4, HBD 2, PSA 88.16, QED 0.75
Compound (SMILES): O=C(NCCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: MRRDXYOPUFNHJV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.49, ALogP 2.62, HBA 4, HBD 2, PSA 91.4, QED 0.8
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1cccnc1
InChIKey: CSIOZEDWHIRRPD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 388.49, ALogP 2.26, HBA 4, HBD 2, PSA 91.4, QED 0.79
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccnc1
InChIKey: MHRLEPKJWHLJRE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 374.47, ALogP 2.58, HBA 4, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): O=S(=O)(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: FCSHFPQGBURWDK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.49, ALogP 2.36, HBA 5, HBD 2, PSA 105.23, QED 0.63
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: PSEXTTWHBDEPCP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.49, ALogP 2.97, HBA 4, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: YPMPPCOGEJCUBV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 360.44, ALogP 2.19, HBA 4, HBD 2, PSA 91.4, QED 0.85
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC2)cc1
InChIKey: CPKDAOINIZWVTL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 346.41, ALogP 1.8, HBA 4, HBD 2, PSA 91.4, QED 0.86
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIKey: FEKTXEAAYPWTKE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.46, ALogP 2.48, HBA 4, HBD 3, PSA 100.19, QED 0.63
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: NFKNYUSRXHTVRX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 382.45, ALogP 3.2, HBA 4, HBD 3, PSA 100.19, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIKey: GFCMEJVHKUNFLP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.46, ALogP 2.43, HBA 4, HBD 2, PSA 91.4, QED 0.79
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIKey: DUCSIDAKBBEPBA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.49, ALogP 2.97, HBA 4, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1
InChIKey: JZDKLLUWMRZGCF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 388.49, ALogP 2.82, HBA 4, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIKey: NWCQUJIFWLSLSL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.49, ALogP 2.82, HBA 4, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): NC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIKey: PSWMKPMDNLMCBS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.49, ALogP 1.29, HBA 5, HBD 3, PSA 134.49, QED 0.65