lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCN(C)C(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: XNVSKXKATRVKNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.93, ALogP 6.12, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)NC3CCCCC3)c2c1
InChIKey: YURLHNIGBVQOEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.89, ALogP 5.53, HBA 3, HBD 2, PSA 71.33, QED 0.61
Compound (SMILES): CCCCCCOC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: VOSLAIRROFTPFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.89, ALogP 6.2, HBA 4, HBD 1, PSA 68.53, QED 0.48
Compound (SMILES): CC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: OJEYIHJXNKAUTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 4.3, HBA 3, HBD 1, PSA 59.3, QED 0.77
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccccc3)c2c1
InChIKey: FPEJBUSTZDJARH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.83, ALogP 5.32, HBA 3, HBD 1, PSA 59.3, QED 0.52
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: WFJQPGXKJLYABF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccccc12
InChIKey: HSJIVJPREZQHFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.27, ALogP 3.51, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): COC(=O)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: WGOODRXOEIQMQN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.75, ALogP 4.25, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): CC(C(=O)NCCO)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: VHSPYAVLNLXEMN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.79, ALogP 3.19, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): CC(C(=O)Nc1ccccc1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: NNZLGZKXWZCOEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.83, ALogP 5.72, HBA 1, HBD 2, PSA 44.89, QED 0.49
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cncc(F)c1)CC1(CCC1)O2
InChIKey: HMMNJCGMHFFTDC-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells by HPLC assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 564.68, ALogP 5.08, HBA 6, HBD 3, PSA 96.37, QED 0.34
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1)CC1(CCC1)O2
InChIKey: VUZHVOFGGIXWRI-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells by HPLC assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 546.69, ALogP 4.94, HBA 6, HBD 3, PSA 96.37, QED 0.35
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1F)CC1(CCC1)O2
InChIKey: BYTJKUAXMDZACZ-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells by HPLC assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 564.68, ALogP 5.08, HBA 6, HBD 3, PSA 96.37, QED 0.31
Compound (SMILES): CO[C@H](C)C(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: HOUVRJZAHGVNPN-UAZYKBCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells by HPLC assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.68, ALogP 4.27, HBA 6, HBD 3, PSA 92.71, QED 0.43
Compound (SMILES): COCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: AYYFKCHPWARGSD-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells by HPLC assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.65, ALogP 3.88, HBA 6, HBD 3, PSA 92.71, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCCCO[N+](=O)[O-]
InChIKey: QQFGVNJQUPSBQA-XTQSDGFTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 646.83, ALogP 7.85, HBA 8, HBD 2, PSA 124.85, QED 0.05
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: MPXQSLWIVILKJD-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.62, ALogP 5.54, HBA 5, HBD 2, PSA 72.48, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: KKKODFFFJFQMSI-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 473.62, ALogP 5.63, HBA 5, HBD 3, PSA 83.48, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCO[N+](=O)[O-]
InChIKey: PCUAPIPQRZANHJ-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 534.61, ALogP 4.73, HBA 8, HBD 2, PSA 124.85, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCCCO[N+](=O)[O-]
InChIKey: BUTINQKWVMUCFM-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 562.67, ALogP 5.51, HBA 8, HBD 2, PSA 124.85, QED 0.1
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCO[N+](=O)[O-]
InChIKey: KQWCLBFRMLZCNA-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 520.59, ALogP 4.34, HBA 8, HBD 2, PSA 124.85, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCO[N+](=O)[O-]
InChIKey: DDOBXWSLLJYUGD-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.61, ALogP 4.73, HBA 8, HBD 2, PSA 124.85, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCO[N+](=O)[O-]
InChIKey: YDLBPXOVGJPXQK-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 548.64, ALogP 5.12, HBA 8, HBD 2, PSA 124.85, QED 0.12
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCCCO[N+](=O)[O-]
InChIKey: WZZQWJMOQVNXLK-FBMGVBCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 576.69, ALogP 5.9, HBA 8, HBD 2, PSA 124.85, QED 0.09
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCO[N+](=O)[O-]
InChIKey: FQMCKDBNTRRIDI-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 534.61, ALogP 4.73, HBA 8, HBD 2, PSA 124.85, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCO[N+](=O)[O-]
InChIKey: OACQCWYXXSUPFA-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 548.64, ALogP 5.12, HBA 8, HBD 2, PSA 124.85, QED 0.12
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCO[N+](=O)[O-]
InChIKey: BKGOZCMFKBHNDN-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 562.67, ALogP 5.51, HBA 8, HBD 2, PSA 124.85, QED 0.1
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCCCO[N+](=O)[O-]
InChIKey: UDOAAZCRVRXHQR-HTXNQAPBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 590.72, ALogP 6.29, HBA 8, HBD 2, PSA 124.85, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCO[N+](=O)[O-]
InChIKey: HNDBWRWMAUROSM-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 562.67, ALogP 5.51, HBA 8, HBD 2, PSA 124.85, QED 0.1
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCO[N+](=O)[O-]
InChIKey: UHAQXHVUNBQUOS-FBMGVBCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 576.69, ALogP 5.9, HBA 8, HBD 2, PSA 124.85, QED 0.09
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCO[N+](=O)[O-]
InChIKey: KSXDOJVIZJSREQ-HTXNQAPBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 590.72, ALogP 6.29, HBA 8, HBD 2, PSA 124.85, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCCCO[N+](=O)[O-]
InChIKey: ARORREBHGWSMBK-XUTLUUPISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 618.78, ALogP 7.07, HBA 8, HBD 2, PSA 124.85, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCO[N+](=O)[O-]
InChIKey: PTUILSVHZQBPQW-HTXNQAPBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 590.72, ALogP 6.29, HBA 8, HBD 2, PSA 124.85, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCO[N+](=O)[O-]
InChIKey: VJAKMKZFERBZGI-CZIZESTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 604.75, ALogP 6.68, HBA 8, HBD 2, PSA 124.85, QED 0.07
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCO[N+](=O)[O-]
InChIKey: BJJCLZUIJHPKEU-XUTLUUPISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 618.77, ALogP 7.07, HBA 8, HBD 2, PSA 124.85, QED 0.06
Compound (SMILES): NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VDSDQAGBQNPBFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse AChE by colorimetric Ellman assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 297.45, ALogP 4.04, HBA 3, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCCO[N+](=O)[O-]
InChIKey: WXYQLRQBMASZKE-HWKANZROSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.24, ALogP 1.38, HBA 6, HBD 1, PSA 108.13, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCCCO[N+](=O)[O-]
InChIKey: WZAOGUQJVYJNJU-GQCTYLIASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.26, ALogP 1.77, HBA 6, HBD 1, PSA 108.13, QED 0.32
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCCCCO[N+](=O)[O-]
InChIKey: QUMLMSGIJMAYKM-FNORWQNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.29, ALogP 2.16, HBA 6, HBD 1, PSA 108.13, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCCCCCCO[N+](=O)[O-]
InChIKey: ZEDVBWFTUWXMCH-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.34, ALogP 2.94, HBA 6, HBD 1, PSA 108.13, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCO[N+](=O)[O-]
InChIKey: PSMMLTDOFSEEAG-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 506.56, ALogP 3.95, HBA 8, HBD 2, PSA 124.85, QED 0.16
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCO[N+](=O)[O-]
InChIKey: UNHZVFVBIVAPKU-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.59, ALogP 4.34, HBA 8, HBD 2, PSA 124.85, QED 0.15
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cccs1
InChIKey: ZUPWGVRDMIWQIZ-VGOFMYFVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 274.3, ALogP 2.24, HBA 5, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCC(=O)C(C)(C)C)n(-c2ccccc2F)n1
InChIKey: CSUKZNUHAPIXJI-IBGZPJMESA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.52, ALogP 4.26, HBA 6, HBD 2, PSA 110.52, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1F
InChIKey: WDUCEUQXQWCDDS-SFHVURJKSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 536.39, ALogP 5.26, HBA 6, HBD 2, PSA 110.52, QED 0.39
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OC[C@H](O)C(C)(C)C)n(-c2ccccc2F)n1
InChIKey: PUJVTKSRQZHCAT-UGKGYDQZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Mca-RPPGFSAFK(Dnp)-OH as substrate incubated for 15 mins prior to substrate addition measured after 20 to 30 mins by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.54, ALogP 4.05, HBA 6, HBD 3, PSA 113.68, QED 0.42
Compound (SMILES): CC(C)(C)[C@@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1F
InChIKey: CJBHOJKSJDWOEZ-RXVVDRJESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Mca-RPPGFSAFK(Dnp)-OH as substrate incubated for 15 mins prior to substrate addition measured after 20 to 30 mins by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.4, ALogP 5.05, HBA 6, HBD 3, PSA 113.68, QED 0.35
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OC[C@@H](O)C(C)(C)C)n(-c2ccccc2F)n1
InChIKey: PUJVTKSRQZHCAT-SIKLNZKXSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.54, ALogP 4.05, HBA 6, HBD 3, PSA 113.68, QED 0.42
Compound (SMILES): CC(C)(C)[C@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1F
InChIKey: CJBHOJKSJDWOEZ-GHTZIAJQSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.4, ALogP 5.05, HBA 6, HBD 3, PSA 113.68, QED 0.35
Compound (SMILES): COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIKey: RQQTYVIPHKLYFS-INIZCTEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Mca-RPPGFSAFK(Dnp)-OH as substrate incubated for 15 mins prior to substrate addition measured after 20 to 30 mins by fluorimetric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 397.41, ALogP 3.27, HBA 5, HBD 2, PSA 93.45, QED 0.64
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIKey: MLFFCILPEDOIHN-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.43, ALogP 3.66, HBA 5, HBD 2, PSA 93.45, QED 0.59
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCC2CC2)n(-c2ccccc2F)n1
InChIKey: HEVPKOFLFHIHOI-IBGZPJMESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Mca-RPPGFSAFK(Dnp)-OH as substrate incubated for 15 mins prior to substrate addition measured after 20 to 30 mins by fluorimetric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 437.47, ALogP 4.05, HBA 5, HBD 2, PSA 93.45, QED 0.53
Compound (SMILES): COc1c(F)c(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIKey: JJESVTISHCJIHX-HNNXBMFYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.4, ALogP 3.41, HBA 5, HBD 2, PSA 93.45, QED 0.62
Compound (SMILES): COc1c(Cl)c(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIKey: HDBQZRQUOGDGFO-HNNXBMFYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.85, ALogP 3.93, HBA 5, HBD 2, PSA 93.45, QED 0.59
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1nn(-c2ccccc2)cc1O
InChIKey: BHLJJYRNGIMXOT-INIZCTEOSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.39, ALogP 2.83, HBA 5, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): COc1cn(-c2ccccc2)nc1C(=O)N[C@@H](CC(=O)O)c1ccccc1C
InChIKey: AFWPMJBLCXDAFL-KRWDZBQOSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.42, ALogP 3.14, HBA 5, HBD 2, PSA 93.45, QED 0.66
Compound (SMILES): CCCOC(c1ccc(Cl)c(Cl)c1)C1CNC1.Cl
InChIKey: CLYPRUFOUBOJEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp technique
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 274.19, ALogP 3.68, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCCOC(c1ccc2ccccc2c1)C1CNC1.Cl
InChIKey: JWNKMCJAUXMBAD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp technique
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 255.36, ALogP 3.53, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cl.c1ccc(OC(c2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: XZKCSWMXTDEREX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp technique
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 289.38, ALogP 4.18, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Cl.Clc1ccc(OC(c2ccc3ccccc3c2)C2CNC2)cc1Cl
InChIKey: XKYAZKCRLILWNB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp technique
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 358.27, ALogP 5.49, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Cl.Fc1cc(C(Oc2ccccc2)C2CNC2)ccc1Cl
InChIKey: YFIDHTXSPXGKFL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp technique
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 291.75, ALogP 3.82, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1cc(N)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: KIURSEWENRYPDI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Mus musculus
UniProt: P70453
Assay: Inhibition of mouse PDE7A assessed as [3H]cAMP hydrolysis after 5 to 15 mins by scintillation counter
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 353.43, ALogP 3.19, HBA 6, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): COc1cc(N2CCC(N)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: MDUATHRSWMAXFF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of cloned human recombinant PDE7B assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.56, ALogP 3.54, HBA 7, HBD 2, PSA 102.06, QED 0.65
Compound (SMILES): COc1cc(N2CCCNCC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: WZHFBTOHDLSCOL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of cloned human recombinant PDE7B assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.56, ALogP 3.41, HBA 7, HBD 2, PSA 88.07, QED 0.65
Compound (SMILES): COc1cc(N2CCNCC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: CCAPWPZFPNZROQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 422.53, ALogP 3.02, HBA 7, HBD 2, PSA 88.07, QED 0.67
Compound (SMILES): COc1cc(N2CC[C@H](N)C2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: LHZWBPTXJAFTCG-HNNXBMFYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.53, ALogP 3.15, HBA 7, HBD 2, PSA 102.06, QED 0.67
Compound (SMILES): COc1cc(N2CC[C@@H](N)C2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: LHZWBPTXJAFTCG-OAHLLOKOSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 422.53, ALogP 3.15, HBA 7, HBD 2, PSA 102.06, QED 0.67
Compound (SMILES): COc1cc(N2CC(N)C2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: IKIKOEVWSHWHSI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.51, ALogP 2.76, HBA 7, HBD 2, PSA 102.06, QED 0.69
Compound (SMILES): COc1cc(O[C@@H]2CCNC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: VMVBZIOBEIPAFT-QGZVFWFLSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 423.52, ALogP 3.35, HBA 7, HBD 2, PSA 94.06, QED 0.65
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: CVMLZSHFQUWUDA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.47, ALogP 4, HBA 6, HBD 2, PSA 101.48, QED 0.54
Compound (SMILES): COc1cc(N2CC(O)C2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: DNTNIRBBMOYXHD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 2, PSA 96.27, QED 0.69
Compound (SMILES): COc1cc(N2CCC(O)C2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: XHTWVMUUAOTPSH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 423.52, ALogP 3.18, HBA 7, HBD 2, PSA 96.27, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: DKNBUVLJQNRZKI-KXLXQLDUSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Gallus gallus
UniProt: P12276
Assay: Inhibition of chicken liver FASN ketoreductase activity
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1324.5
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ZXORLLJNASICEY-FACPCSDQSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Gallus gallus
UniProt: P12276
Assay: Inhibition of chicken liver FASN ketoreductase activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1847.83
Compound (SMILES): CC(C)Oc1ccc(C2=NC(CSc3nc4ncccc4o3)CO2)cc1
InChIKey: NKKRYBCQFBLYEO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl coA as substrate and [14C]NaHCO3 incubated for 5 mins prior to substrate addition by liquid scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.45, ALogP 3.95, HBA 7, HBD 0, PSA 69.74, QED 0.61
Compound (SMILES): c1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: SQFJKFLBIZIIDQ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 259.31, ALogP 2.03, HBA 5, HBD 2, PSA 59.32, QED 0.83
Compound (SMILES): Fc1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: BUNZDQWNBMVWLV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 277.3, ALogP 2.17, HBA 5, HBD 2, PSA 59.32, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: LRAKKOBBQWUEQH-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 303.32, ALogP 2.16, HBA 6, HBD 2, PSA 85.62, QED 0.85
Compound (SMILES): CCNC(=O)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: DGVVOJAYZVNQDK-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 255.27, ALogP 0.66, HBA 6, HBD 2, PSA 85.62, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: UYZYLDHDYYFCFP-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 295.34, ALogP 1.58, HBA 6, HBD 2, PSA 85.62, QED 0.83
Compound (SMILES): FCc1cc(OC[C@@H]2CCN2)on1
InChIKey: DTIFFHAURKBXJT-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 186.19, ALogP 0.88, HBA 4, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): Cc1cc(OC[C@@H]2CCN2)on1
InChIKey: DUGVMSMOUJQMMC-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.72
Compound (SMILES): Cc1cc(OC[C@@H]2CCCN2)on1
InChIKey: TYKDRDFDSIJSPX-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 182.22, ALogP 1.11, HBA 4, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): OCc1cc(OC[C@@H]2CCN2)no1
InChIKey: KOFXDHYGAAKMIA-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 184.19, ALogP -0.09, HBA 5, HBD 2, PSA 67.52, QED 0.68
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCN3)no2)cc1
InChIKey: KZONDTNPVHWVKU-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.29, ALogP 1.99, HBA 5, HBD 1, PSA 56.52, QED 0.86
Compound (SMILES): Cc1cc(OC[C@@H]2CCN2)no1
InChIKey: VVAKKXKBWCMSRO-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.72
Compound (SMILES): OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: RWITUAISEGLCND-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 184.19, ALogP -0.09, HBA 5, HBD 2, PSA 67.52, QED 0.68
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: VBDOHWUPELDKTQ-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 260.29, ALogP 1.99, HBA 5, HBD 1, PSA 56.52, QED 0.86
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCCN3)on2)cc1
InChIKey: BYCCDPZWEJHAMN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 274.32, ALogP 2.38, HBA 5, HBD 1, PSA 56.52, QED 0.88
Compound (SMILES): Cc1sc2ccccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCC(N(C)C)CC3)cc2n1
InChIKey: HVSSKPLHNASKGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 507.73, ALogP 5.24, HBA 8, HBD 0, PSA 44.73, QED 0.37
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-n4ncc5ccccc54)nc(N4CCOCC4)c3s2)CC1
InChIKey: CCOQGCTZTBNVGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.64, ALogP 3.39, HBA 9, HBD 0, PSA 62.55, QED 0.44
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-n4ccc5ccccc54)nc(N4CCOCC4)c3s2)CC1
InChIKey: ZNMFZCVNFSWQQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 476.65, ALogP 4, HBA 8, HBD 0, PSA 49.66, QED 0.43
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-n4cnc5ccccc54)nc(N4CCOCC4)c3s2)CC1
InChIKey: ZOSVUXYDRZPQIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.64, ALogP 3.39, HBA 9, HBD 0, PSA 62.55, QED 0.44
Compound (SMILES): Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(N(C)C)CC3)cc2n1
InChIKey: LJTQAIKAEMCJSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.67, ALogP 3.7, HBA 9, HBD 0, PSA 62.55, QED 0.42
Compound (SMILES): Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C(C)(C)C(N)=O)CC3)cc2n1
InChIKey: VEPWTRQLXLDABP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 534.69, ALogP 2.56, HBA 10, HBD 1, PSA 105.64, QED 0.4
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(C)(=O)=O)CC3)cc2n1
InChIKey: NZLCSWCXKHCYFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.7, ALogP 2.51, HBA 10, HBD 0, PSA 96.69, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(C(C)(C)O)CC3)cc2n1
InChIKey: RUHKZUQCHSCKRS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.7, ALogP 4.41, HBA 9, HBD 1, PSA 79.54, QED 0.4
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4COC4)CC3(C)C)cc2n1
InChIKey: SHTICQDOCLQFOS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.73, ALogP 3.72, HBA 10, HBD 0, PSA 71.78, QED 0.36
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: BXNGSUWUIWURRP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 537.67, ALogP 3.2, HBA 8, HBD 2, PSA 103.61, QED 0.39
Compound (SMILES): Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN4CCOC[C@H]4C3)cc2n1
InChIKey: JSISTYTUHYTCID-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 508.62, ALogP 3.33, HBA 8, HBD 1, PSA 69.75, QED 0.45
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cc(F)cc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: OLVSLQHNMMFQPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 537.67, ALogP 3.2, HBA 8, HBD 2, PSA 103.61, QED 0.39
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cc(C#N)cc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: QMOQTGNDEOUYLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 544.69, ALogP 2.93, HBA 9, HBD 2, PSA 127.4, QED 0.38
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4c(F)cc(F)c5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: JFGXHJQNIFKDJZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 555.66, ALogP 3.34, HBA 8, HBD 2, PSA 103.61, QED 0.38
Compound (SMILES): Cc1cc2c(-c3nc(N4CCOCC4)c4sc(CN5CCN(C(C)(C)C(N)=O)CC5)cc4n3)cccc2[nH]1
InChIKey: NUEWJDROHKEDES-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 533.7, ALogP 3.37, HBA 8, HBD 2, PSA 103.61, QED 0.39
Compound (SMILES): Cn1ccc2c(-c3nc(N4CCOCC4)c4sc(CN5CCN(C(C)(C)C(N)=O)CC5)cc4n3)cccc21
InChIKey: XZQRCJXLCKQEIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 533.7, ALogP 3.07, HBA 9, HBD 1, PSA 92.75, QED 0.41
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4nccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: FEDDPOSFMNPAII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 520.66, ALogP 2.45, HBA 9, HBD 2, PSA 116.5, QED 0.4
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cncc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: WFNROQCVMLIPMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 520.66, ALogP 2.45, HBA 9, HBD 2, PSA 116.5, QED 0.4
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4ccnc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: FMMAYYQMOFCNPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 520.66, ALogP 2.45, HBA 9, HBD 2, PSA 116.5, QED 0.4
Compound (SMILES): CN(C)C1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccccc2)C1
InChIKey: BPDIPISJQZBBJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 433.37, ALogP 4.06, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccccc2)CCC(N(C)C)C1
InChIKey: WJGHDFLJHZUCKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 384.5, ALogP 3.31, HBA 5, HBD 0, PSA 51.54, QED 0.69
Compound (SMILES): CN(C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: XNHXAWXVLOOHSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 422.47, ALogP 4.32, HBA 4, HBD 0, PSA 42.31, QED 0.63