lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCNC1
InChIKey: MBPQBSOJNLSBMQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 349.46, ALogP 2.3, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCNC1
InChIKey: UPPXBXOYPZLBFZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 365.46, ALogP 2, HBA 6, HBD 2, PSA 93.46, QED 0.84
Compound (SMILES): Cc1noc(C)c1-c1cccc(S(=O)(=O)NC2CC2)c1
InChIKey: NKCXFZUAZYBPGA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 292.36, ALogP 2.4, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(C)c1-c1ccc(O)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: PGPYYMNVIROGNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.41, ALogP 2.88, HBA 5, HBD 2, PSA 92.43, QED 0.9
Compound (SMILES): Cc1noc(C)c1-c1ccc(OCCN2CCNCC2)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: HOSLTVHKUMGQOX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.59, ALogP 2.46, HBA 7, HBD 2, PSA 96.7, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1ccc(OCCCN2CCOCC2)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: AXHJWOJNGFRTGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged BRD2 expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 3140 nM (pChEMBL 5.5)
Descriptors: MW 463.6, ALogP 3.28, HBA 7, HBD 1, PSA 93.9, QED 0.57
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CC1
InChIKey: DRXUCZBMTLNYCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.39, ALogP 2.71, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CC1
InChIKey: JZOMZTBBAILTQJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 322.39, ALogP 2.41, HBA 5, HBD 1, PSA 81.43, QED 0.91
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: YTFPNQZFSVSZGW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 334.44, ALogP 3.49, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: UVCXALYNQLGUTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.44, ALogP 3.19, HBA 5, HBD 1, PSA 81.43, QED 0.9
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCCC1
InChIKey: PAXZSBFZQIWSKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.47, ALogP 3.88, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccccc1
InChIKey: MVONBAJIJXJZNV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.42, ALogP 4.07, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccccc1
InChIKey: QXAPWPVUMQBBCB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.42, ALogP 3.77, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: WGMAQYUYNQXUDX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.87, ALogP 4.72, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: QQHAEBNIGSWFDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 392.86, ALogP 4.42, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: RCYMFVYTSIXHHI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 376.87, ALogP 4.72, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: UGZJMSVKXJNNSN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.87, ALogP 4.72, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1C
InChIKey: ZZWKKPJOUHFHRP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.45, ALogP 4.08, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1OC
InChIKey: QJXGOABVFOATSF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 388.45, ALogP 3.78, HBA 6, HBD 1, PSA 90.66, QED 0.69
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2C)c1
InChIKey: JSUYLKKHYGOFLO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.45, ALogP 4.08, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2OC)c1
InChIKey: GVZJAPYHAKPDMB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 388.45, ALogP 3.78, HBA 6, HBD 1, PSA 90.66, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2C)cc1
InChIKey: AJEBJZBGRXUSEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 372.45, ALogP 4.08, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2OC)cc1
InChIKey: CBDNQLWEBDFRNQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 388.45, ALogP 3.78, HBA 6, HBD 1, PSA 90.66, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCc1ccccc1
InChIKey: WWWXTNNNFFUVPX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 356.45, ALogP 3.75, HBA 4, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCc1ccccc1
InChIKey: QKQSHKXIHWMZBP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.45, ALogP 3.45, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCCc1ccccc1
InChIKey: HUJNTKAIOQIUQI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 370.47, ALogP 3.79, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCCCc1ccccc1
InChIKey: DRGJJHYJRRBMNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.5, ALogP 4.18, HBA 4, HBD 1, PSA 72.2, QED 0.62
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1C
InChIKey: YEJMUBAWJLSIGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 324.4, ALogP 2.19, HBA 5, HBD 1, PSA 81.43, QED 0.82
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCCCO
InChIKey: CSJAANWZLHJVMP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 324.4, ALogP 1.93, HBA 5, HBD 2, PSA 92.43, QED 0.79
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC(C)(C)C
InChIKey: ZPZYOXJIFOEOCZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 322.43, ALogP 3.34, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2ncccc2n1CC(=O)O
InChIKey: RPTJDWOOXCUQHW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 332.81, ALogP 4.23, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CCc1c(CC(=O)O)c(C2CC2)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: ZAFHJJGXDOWBEY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: The CRTH2 receptor binding assay is performed in a scintillation proximity assay (SPA) format with the radioligand [3H]-PGD2 (Perkin Elmer, NET616000MC). CHO-K1-hCRTH2 cell membranes are again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well). The SPA assay is set up in 96 well microtiter plates (Perkin Elmer, CatNo. 6005040) in SPA incubation buffer with a final volume of 200 ul per well and final concentration of 50 mM Tris-HCl, 10 mM MgCl2, 150 mM NaCl, 1 mM EDTA pH 7.4, 0.1% bovine serum albumin). The SPA assay mixture contains 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (GE Healthcare, RPNQ-0001, 0.3 mg/well), 40 ul of [3H]-PGD2 diluted in SPA buffer to a final concentration of 1 nM (50 000 dpm) and 20 ul of the test compound (dissolved in dimethylsulfoxid).
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 471.48, ALogP 5.27, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1
InChIKey: OPXIRFWNLBDKQB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 500.52, ALogP 5.74, HBA 3, HBD 2, PSA 78.87, QED 0.39
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: MPEHLMJOBXIHAL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 435.44, ALogP 4.77, HBA 3, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): C[C@H](Oc1ccc(F)cc1-c1ccc(C(=O)N2CCCC2(C)C)c(Cl)c1)C(=O)O
InChIKey: AFIDJUXVZLKEJK-ZDUSSCGKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 expressed in HEK293 cells after 2 hrs by microbeta scintillation counting
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.88, ALogP 5.01, HBA 3, HBD 1, PSA 66.84, QED 0.74
Compound (SMILES): Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: WQNYJRIRCUZJJO-NTEUORMPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 551.64, ALogP 6.48, HBA 5, HBD 3, PSA 113.57, QED 0.22
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: QIKHXKPKHSBWTR-GIJQJNRQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 596.13, ALogP 7.55, HBA 4, HBD 3, PSA 100.43, QED 0.18
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: JBSNALXXNTWUEC-SFQUDFHCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 562.67, ALogP 6.29, HBA 5, HBD 3, PSA 113.32, QED 0.22
Compound (SMILES): Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)nc1
InChIKey: LEMKJLWZCSZLJU-GZTJUZNOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 576.7, ALogP 6.6, HBA 5, HBD 3, PSA 113.32, QED 0.2
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIKey: KBQRHEVOBYQPPE-QGOAFFKASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 550.66, ALogP 6.14, HBA 5, HBD 3, PSA 113.32, QED 0.23
Compound (SMILES): Cn1c(-c2ccc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIKey: FNEMLYLQYCOWSI-LICLKQGHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 585.1, ALogP 6.8, HBA 5, HBD 3, PSA 113.32, QED 0.2
Compound (SMILES): Cc1c(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: VURBJTJUNFTLRH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from CRTH2 expressed in CHO cells after 1 hr by beta counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.42, ALogP 3.17, HBA 4, HBD 1, PSA 76.37, QED 0.74
Compound (SMILES): Cc1c(Cc2nc3ccccc3s2)c2cc(F)ccc2n1CC(=O)O
InChIKey: XWZXWQGSDNDQMJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonistic activity at CRTH2 in human eosinophils assessed as inhibition of PGD2-induced calcium mobilization after 60 mins by Fluo-3 based fluorescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 354.41, ALogP 4.37, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): Cc1c(Cc2ccc3ccccc3c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: BYKXFHSGUBZCES-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonistic activity at CRTH2 in human eosinophils assessed as inhibition of PGD2-induced calcium mobilization after 60 mins by Fluo-3 based fluorescence assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.39, ALogP 4.92, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1Cc1nc2ccccc2s1
InChIKey: RUDKYCJFISENJV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonistic activity at CRTH2 in human eosinophils assessed as inhibition of PGD2-induced calcium mobilization after 60 mins by Fluo-3 based fluorescence assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.41, ALogP 4.37, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: ICSJJGLAKDSPMF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.37, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: CJMNXSKEVNPQOK-LVEJAMMSSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes in presence of NADPH
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.46, ALogP 0.92, HBA 8, HBD 4, PSA 142.75, QED 0.35
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3F)c(C(=O)O)cnc2c1
InChIKey: BQHNXKHTIUBEHE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 377.38, ALogP 5.09, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): COc1cc2c(Nc3ccccc3F)ccnc2cc1-c1c(C)noc1C
InChIKey: CVBSGMKDMQGNAG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.39, ALogP 5.4, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@@H](C)c3ccccn3)c12
InChIKey: VUVUVNZRUGEAHB-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.45, ALogP 4.16, HBA 7, HBD 1, PSA 98.83, QED 0.47
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1)CC1(CCC1)O2
InChIKey: DEZCGBNUMKGKRI-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 572.71, ALogP 4.53, HBA 8, HBD 3, PSA 114.83, QED 0.34
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1ccc(F)nc1)CC1(CCC1)O2
InChIKey: GRVRRYKKHIRERQ-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 590.7, ALogP 4.67, HBA 8, HBD 3, PSA 114.83, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2c(c1)OCCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: WDKYDCHLWJMLIC-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 523.67, ALogP 3.89, HBA 7, HBD 3, PSA 101.94, QED 0.48
Compound (SMILES): COCC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: VNRFICGTYGICPO-KMDXXIMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 539.67, ALogP 3.47, HBA 8, HBD 3, PSA 111.17, QED 0.42
Compound (SMILES): CC(C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: NJCPSTDAZOLOFF-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 537.7, ALogP 4.48, HBA 7, HBD 3, PSA 101.94, QED 0.43
Compound (SMILES): CO[C@H](C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: OMMVFRZSBCRMQD-LJYZBVLISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 553.7, ALogP 3.86, HBA 8, HBD 3, PSA 111.17, QED 0.41
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)[C@@H]1CCCO1)CC1(CCC1)O2
InChIKey: GYFMZUJFUIFICF-CLPFNFTISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 565.71, ALogP 4, HBA 8, HBD 3, PSA 111.17, QED 0.42
Compound (SMILES): C[C@@H](F)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: KCMGCUJYXNVZQQ-IBURTVSXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 541.66, ALogP 4.18, HBA 7, HBD 3, PSA 101.94, QED 0.44
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1ccccc1F)CC1(CCC1)O2
InChIKey: NAPFTANQOOCSJB-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 589.71, ALogP 5.28, HBA 7, HBD 3, PSA 101.94, QED 0.31
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1F)CC1(CCC1)O2
InChIKey: PJSWLSWWNIITCK-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 590.7, ALogP 4.67, HBA 8, HBD 3, PSA 114.83, QED 0.31
Compound (SMILES): COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1OC
InChIKey: UVODFPUSJFFSKE-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 525.69, ALogP 4.13, HBA 7, HBD 3, PSA 101.94, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OC(F)F)c(OC(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: AGUOMKYLIBUMLE-RJGXRXQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 597.65, ALogP 5.32, HBA 7, HBD 3, PSA 101.94, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: KHOYMTLYNVQONU-KMDXXIMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.65, ALogP 3.84, HBA 7, HBD 3, PSA 101.94, QED 0.5
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2ccncc2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: JSYZFOJZNAGVKR-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 572.75, ALogP 4.8, HBA 7, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2ccccn2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: KSQJUIXMCGQLTA-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 572.75, ALogP 4.8, HBA 7, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2ncco2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZSKDOJWDZUSTHX-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 562.71, ALogP 4.4, HBA 8, HBD 3, PSA 118.74, QED 0.31
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2nccn2C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: OWSUWCSVFOZIGR-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 575.75, ALogP 4.14, HBA 8, HBD 3, PSA 110.53, QED 0.32
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: JVNKLECJDZSZDR-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 578.78, ALogP 4.86, HBA 8, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2cncs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: QQEJGTCLITVFBA-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 578.78, ALogP 4.86, HBA 8, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2cscn2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: PRYJXFKQLNPQBU-UNCTUWKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 578.78, ALogP 4.86, HBA 8, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1nccc2ccccc12
InChIKey: DFZYWGSBQZQYCQ-LEWJYISDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.47, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)o1
InChIKey: DXMALUSHFXOICC-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.41, ALogP 2.42, HBA 4, HBD 1, PSA 58.37, QED 0.94
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(Cl)co1
InChIKey: KMFOMXCMGNYUSU-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.83, ALogP 2.76, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1occc1Br
InChIKey: OMWGGOLZZXEWQY-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.28, ALogP 2.87, HBA 4, HBD 1, PSA 58.37, QED 0.87
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Br)o1
InChIKey: FONCJXWMQYTPRQ-WMLDXEAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.28, ALogP 2.87, HBA 4, HBD 1, PSA 58.37, QED 0.87
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccn2)o1
InChIKey: IFHQXXAUPGPWFU-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 388.47, ALogP 3.17, HBA 5, HBD 1, PSA 71.26, QED 0.73
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccc2)o1
InChIKey: VRIUSFWMULLAHX-NZQKXSOJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.48, ALogP 3.78, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccon1
InChIKey: UKKSFWJVMANCNS-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 312.37, ALogP 1.5, HBA 5, HBD 1, PSA 71.26, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(-c2ccccc2)on1
InChIKey: JKLCGNDKCNBNMT-RBBKRZOGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.47, ALogP 3.17, HBA 5, HBD 1, PSA 71.26, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: CVJIJXSIQBMJHS-ITGJNFKXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.46, ALogP 2.92, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): Cc1ccsc1/C=C/C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: DIPCYWZEQFODFH-BLCVROGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.52, ALogP 3.29, HBA 4, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Br)s1
InChIKey: DBHHVOXBHXZBFC-WMLDXEAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 406.35, ALogP 3.34, HBA 4, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(I)s1
InChIKey: DMBSWJMVDSGAIT-WMLDXEAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.35, ALogP 3.18, HBA 4, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccc2)s1
InChIKey: KFVYJNNGAANKPZ-NZQKXSOJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.55, ALogP 4.25, HBA 4, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(-c2ccccc2)cs1
InChIKey: SEEDHMYNYINGPE-JTHBVZDNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.55, ALogP 4.25, HBA 4, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccn2)s1
InChIKey: HMBGJHCWZLRYIN-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.54, ALogP 3.64, HBA 5, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2cccs2)s1
InChIKey: UAVBXTCRHQYQIA-LAUBAEHRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 409.58, ALogP 4.31, HBA 5, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(Cl)ccc2o1
InChIKey: YQRNOVVTYJEJEA-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 395.89, ALogP 3.92, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(Br)ccc2o1
InChIKey: UBNFSKFPIRIYRH-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 440.34, ALogP 4.03, HBA 4, HBD 1, PSA 58.37, QED 0.67
Compound (SMILES): COc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)cc2c1
InChIKey: BYPKCJYWMOWYEI-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.47, ALogP 3.27, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): COc1cccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc12
InChIKey: SLALSTOEQACNCW-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.47, ALogP 3.27, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): CCOc1cccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc12
InChIKey: CKCVKNRGWHNZIC-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.5, ALogP 3.66, HBA 5, HBD 1, PSA 67.6, QED 0.68
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: ZOEPMNJUXPITLU-HDOHGRBBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 466.94, ALogP 5.55, HBA 6, HBD 0, PSA 51.88, QED 0.51
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(OC)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: YXJHASQNMKYCLV-VULPMGHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 480.52, ALogP 5.04, HBA 7, HBD 0, PSA 61.11, QED 0.51
Compound (SMILES): COc1cc(/C=C2\O[C@@H](C)CN3C2=NOC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: ODEIUBHPOCSQNG-TXWZOQMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.49, ALogP 4.61, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): O=C(c1cnco1)N1CC2CNCC2C1
InChIKey: CRHHYTWGPWXCHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1cccnc1
InChIKey: WQVOCWHVRYZKFN-MDWZMJQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 200.28, ALogP 2.19, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CC(=O)/C=C1\CN2CCC1CC2
InChIKey: XVFBZAKFUWQJMY-UXBLZVDNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to human alpha4beta2 nAChR expressed in xenopus oocyte
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 165.24, ALogP 1.23, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): O=C(C1CC1)N1CC2CNCC2C1
InChIKey: OEWOQZPDLZUIGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 180.25, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(C1CC1)N1CC2CNCC(C2)C1
InChIKey: SKFPODQWUBSOEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 194.28, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CNC(C2)C1
InChIKey: HFALPZZGNQXIMP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: HFALPZZGNQXIMP-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: HFALPZZGNQXIMP-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC2C1
InChIKey: UXOBDWKUWQKDRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73