lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: ZHBQVFWGAQTZHO-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 515.98, ALogP 4.63, HBA 6, HBD 2, PSA 102.37, QED 0.4
Compound (SMILES): NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21
InChIKey: AQKMASIJQXIOKJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.42, ALogP 3.55, HBA 5, HBD 1, PSA 77.05, QED 0.6
Compound (SMILES): NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21
InChIKey: JLXRYBDDOAPKHW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 431.42, ALogP 4.57, HBA 5, HBD 1, PSA 77.05, QED 0.52
Compound (SMILES): NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21
InChIKey: JTYGZAPMRYLRCN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.41, ALogP 3.69, HBA 5, HBD 1, PSA 77.05, QED 0.59
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cc(Cl)ccc4F)c3)COC(N)=N2)cc1
InChIKey: UUWQNWDGYVGXQT-UHFFFAOYSA-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 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 396.85, ALogP 4.74, HBA 4, HBD 1, PSA 56.84, QED 0.69
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)COC(N)=N2)cc1
InChIKey: METABQXTPBWILS-UHFFFAOYSA-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 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 378.86, ALogP 4.6, HBA 4, HBD 1, PSA 56.84, QED 0.72
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)COC(N)=N2)cc1
InChIKey: PKJHAIURSFBSII-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 3.35, HBA 5, HBD 1, PSA 69.73, QED 0.79
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)COC(N)=N2)cc1
InChIKey: KUSOYGILTFFDRU-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 2.74, HBA 6, HBD 1, PSA 82.62, QED 0.79
Compound (SMILES): COc1ccc(C2(c3cccc(-c4ccc(F)nc4)c3)COC(N)=N2)cc1
InChIKey: RFRRGWXFYJGVKX-UHFFFAOYSA-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 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 363.39, ALogP 3.48, HBA 5, HBD 1, PSA 69.73, QED 0.72
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1
InChIKey: WCJQDRXUNINKDD-UHFFFAOYSA-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 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.39, ALogP 3.48, HBA 5, HBD 1, PSA 69.73, QED 0.72
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)CO1
InChIKey: ZRSKBWQUUIETSK-OAQYLSRUSA-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.37, ALogP 4.08, HBA 5, HBD 1, PSA 69.73, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3)ccc1O2
InChIKey: GOFHXNZNUWXPRS-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 358.4, ALogP 4.06, HBA 5, HBD 1, PSA 66.07, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3C)ccc1O2
InChIKey: OLAQBZBKMOPUOH-UHFFFAOYSA-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 reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 372.42, ALogP 4.36, HBA 5, HBD 1, PSA 66.07, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(C)c3)ccc1O2
InChIKey: NWMFBKUHCMUGKM-UHFFFAOYSA-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 372.42, ALogP 4.36, HBA 5, HBD 1, PSA 66.07, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(C)cc3)ccc1O2
InChIKey: XJPGCXFUFOVMHC-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 372.42, ALogP 4.36, HBA 5, HBD 1, PSA 66.07, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3Cl)ccc1O2
InChIKey: CPTSXKPUIKUWDU-UHFFFAOYSA-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 reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 392.84, ALogP 4.71, HBA 5, HBD 1, PSA 66.07, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3)ccc1O2
InChIKey: NKHRLQPRZCHQJE-UHFFFAOYSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.84, ALogP 4.71, HBA 5, HBD 1, PSA 66.07, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3)ccc1O2
InChIKey: DXRYFIGXKYTLSD-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 392.84, ALogP 4.71, HBA 5, HBD 1, PSA 66.07, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(OC(F)(F)F)cc3)ccc1O2
InChIKey: BTRULLDBMGKWLY-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 442.39, ALogP 4.96, HBA 6, HBD 1, PSA 75.3, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1O2
InChIKey: LHGYIKYEZVLFIW-UHFFFAOYSA-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 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 442.39, ALogP 4.96, HBA 6, HBD 1, PSA 75.3, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3F)ccc1O2
InChIKey: HPIQWCZVOWLGJL-UHFFFAOYSA-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 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 410.83, ALogP 4.85, HBA 5, HBD 1, PSA 66.07, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3F)ccc1O2
InChIKey: MZAQHZZELBJHGJ-UHFFFAOYSA-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 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 410.83, ALogP 4.85, HBA 5, HBD 1, PSA 66.07, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2
InChIKey: WIRKEQRUHLXVOQ-UHFFFAOYSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.83, ALogP 4.85, HBA 5, HBD 1, PSA 66.07, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC)c3F)ccc1O2
InChIKey: NSIJUJTVSFVOSJ-UHFFFAOYSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.41, ALogP 4.2, HBA 6, HBD 1, PSA 75.3, QED 0.71
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(c2)C2(COC(N)=N2)c2cc(OC)ccc2O3)c1
InChIKey: MVXQIQQZUNOJEY-UHFFFAOYSA-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 406.41, ALogP 4.2, HBA 6, HBD 1, PSA 75.3, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)c(C)cc3F)ccc1O2
InChIKey: KKLOGTHCFUTDNH-UHFFFAOYSA-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 reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 424.86, ALogP 5.16, HBA 5, HBD 1, PSA 66.07, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: OBYZGFIQLJUGCH-UHFFFAOYSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.38, ALogP 3.59, HBA 6, HBD 1, PSA 78.96, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cnccc3F)ccc1O2
InChIKey: UNEXAFIOVQJXKJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 377.38, ALogP 3.59, HBA 6, HBD 1, PSA 78.96, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccnc(Cl)c3)ccc1O2
InChIKey: VAZIEHLSWRALTQ-UHFFFAOYSA-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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.83, ALogP 4.1, HBA 6, HBD 1, PSA 78.96, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccncc3)ccc1O2
InChIKey: OLJFMUPYPYNPMT-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 359.39, ALogP 3.45, HBA 6, HBD 1, PSA 78.96, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: QZGOMZOGZCMFCJ-UHFFFAOYSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 360.37, ALogP 2.85, HBA 7, HBD 1, PSA 91.85, QED 0.76
Compound (SMILES): COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: QZGOMZOGZCMFCJ-FQEVSTJZSA-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 360.37, ALogP 2.85, HBA 7, HBD 1, PSA 91.85, QED 0.76
Compound (SMILES): CCCOc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: GXLBLAWTCDBEDC-QFIPXVFZSA-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 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.43, ALogP 3.63, HBA 7, HBD 1, PSA 91.85, QED 0.73
Compound (SMILES): CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: JWSHQJYDXNPIKG-QHCPKHFHSA-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 402.45, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.71
Compound (SMILES): FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: IWUOUDPNEVLDBK-RWRFGJHHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells by 86Rb+ ion flux assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 268.31, ALogP 2.58, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: POOAXPWKQOIRAX-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 250.32, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: GXYMMJJWHHCTCY-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 232.33, ALogP 2.34, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIKey: NRRILVLCPJUGCY-FQELHTAISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 521.56, ALogP 3.61, HBA 6, HBD 2, PSA 81.59, QED 0.54
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)c(F)c4)CC3)c21
InChIKey: PSNRYUGYGZTZSY-ZWDAVXSWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 518.03, ALogP 3.01, HBA 7, HBD 2, PSA 90.82, QED 0.61
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN4CCC(F)CC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: DMFQEDIRMMWZOK-ZPMCFJSWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 502.03, ALogP 3.54, HBA 6, HBD 1, PSA 72.8, QED 0.68
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCCCC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: SBBKNPLQAOQYBE-SXSPYAJSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 498.07, ALogP 4.03, HBA 6, HBD 2, PSA 81.59, QED 0.63
Compound (SMILES): CC(C)N(C)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: MGQHBEKIVYECCS-DUXKGJEZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 472.03, ALogP 3.44, HBA 6, HBD 1, PSA 72.8, QED 0.7
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: UVHCRURXEOGIOT-ZPMCFJSWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 500.04, ALogP 2.87, HBA 7, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): CO[C@H]1CC[C@H](NC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)CC1
InChIKey: IHLLUUVHYRQMCS-YHBXUWTPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 528.1, ALogP 3.65, HBA 7, HBD 2, PSA 90.82, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CCOCC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: ROHAVZMZAUESFZ-SXSPYAJSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 514.07, ALogP 3.12, HBA 7, HBD 2, PSA 90.82, QED 0.59
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCCN4)CC3)c21
InChIKey: XLELDVURKKAFNR-QEMXTEJRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 470.02, ALogP 3.25, HBA 6, HBD 2, PSA 81.59, QED 0.71
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4COCCN4)CC3)c21
InChIKey: PTVFSXRIKOGGFI-LKRGOLFISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 471.99, ALogP 2.09, HBA 7, HBD 2, PSA 90.82, QED 0.71
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(C(F)(F)F)cc4)CC3)c21
InChIKey: HRAHACAUFMCZSB-KBRIMQKVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.48, ALogP 2.43, HBA 6, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)c(F)c1
InChIKey: ACYVWONXYYNPDK-WRWLIDTKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 476, ALogP 3.24, HBA 6, HBD 2, PSA 81.59, QED 0.67
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)cc4)CC3)c21
InChIKey: FKWGZLUCQAOQDJ-KBRIMQKVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 415.93, ALogP 2.06, HBA 6, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(Cl)cc4)CC3)c21
InChIKey: DJKIPNZIOLJURK-MAODMQOUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 470.02, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.65
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCF)c4ccc(Cl)cc4)CC3)c21
InChIKey: FBKMTIFHOJFMDP-ATZDWAIDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 461.97, ALogP 2.66, HBA 6, HBD 2, PSA 81.59, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC(F)(F)F)c4ccc(Cl)cc4)CC3)c21
InChIKey: RERSEUJKWZVXCS-ZTFGCOKTSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.95, ALogP 3.25, HBA 6, HBD 2, PSA 81.59, QED 0.64
Compound (SMILES): COCCNC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: FSRSVUZZWCRRDS-NSISKUIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 474.01, ALogP 2.34, HBA 7, HBD 2, PSA 90.82, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(Cl)cc4)CC3)c21
InChIKey: FYEWVYNHLZNOSJ-NSISKUIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 488.03, ALogP 2.46, HBA 7, HBD 3, PSA 101.82, QED 0.55
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4)CC3)c21
InChIKey: NEEIYKGPXDSGBL-LKRGOLFISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.99, ALogP 2.86, HBA 6, HBD 2, PSA 81.59, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-AHRSYUTCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3F)CC1)c1ccc(Cl)cc1
InChIKey: IHENXLOGIPZEHH-NSISKUIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460, ALogP 4.08, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3F)CC1)c1ccc(Cl)cc1
InChIKey: IHENXLOGIPZEHH-AHRSYUTCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 460, ALogP 4.08, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3(F)F)CC1)c1ccc(Cl)cc1
InChIKey: GYYWFOFPSXMXBV-VQIMIIECSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 8548 nM (pChEMBL 5.070000171661377)
Descriptors: MW 477.99, ALogP 4.16, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1
InChIKey: YIOYTLIENRRHFN-YLJYHZDGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.01, ALogP 3.61, HBA 5, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C(C)(C)CC3)CC1)c1ccc(Cl)cc1
InChIKey: HJJMYXRGMOJLSQ-HXUWFJFHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.03, ALogP 3.78, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): C=C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CNC(C)C)c4ccc(Cl)cc4)CC3)c21
InChIKey: XDQKFRGGLYEIJJ-WIYYLYMNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 454.02, ALogP 3.78, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](CF)CC3)CC1)c1ccc(Cl)cc1
InChIKey: WWGYSLWSIAEYKJ-AZUAARDMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 460, ALogP 3.56, HBA 5, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](CO)CC3)CC1)c1ccc(Cl)cc1
InChIKey: YHHPZWJUTYTTMC-AZUAARDMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 458.01, ALogP 2.58, HBA 6, HBD 2, PSA 81.59, QED 0.66
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: TWSALRJGPBVBQU-PKQQPRCHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 3766.17
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C(F)(F)F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FIFWXDNHGUQHRF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 570.53, ALogP 4.81, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of 45 degC heat-induced activation by FLIPR assay
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): c1cncc(N2CC3CNCC(C3)C2)c1
InChIKey: QGPJNUIJAGMDMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 203.29, ALogP 1.13, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Clc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: GKNSLBAHDKWDHQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 326.83, ALogP 4.54, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Fc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: OHTDTNHLFFCQRH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 310.37, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1ccccc1Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: TWVKXXKMLUVNDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 322.41, ALogP 3.9, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): C1=C(c2ccc3nccnc3c2)CC2CNCC1C2
InChIKey: HGGAFEZREIVLAZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 251.33, ALogP 2.64, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)nn1
InChIKey: BEXHXBAKDDOWBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 235.72, ALogP 2.14, HBA 3, HBD 1, PSA 37.81, QED 0.81
Compound (SMILES): C1=C(c2cnccn2)CC2CNCC1C2
InChIKey: ACHWGHFEAPJMKT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2cncnc2)CC2CNCC1C2
InChIKey: BOLXMIIYJAOMEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2ccncc2)CC2CNCC1C2
InChIKey: DYJPSVCASDBOSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): N#Cc1ccncc1C1=CC2CNCC(C1)C2
InChIKey: CHUVPNWRFUBJRL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): Fc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: CRPBMTGSCRKOBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 218.28, ALogP 2.23, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CN1CC2C=C(c3ccc(F)nc3)CC(C2)C1
InChIKey: GITHBFKKVBHLFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.3, ALogP 2.58, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: QCSSDCOJCQOKNU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CN1CC2C=C(c3ccc(Cl)nc3)CC(C2)C1
InChIKey: XOEJXZGEXAMGIL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 248.76, ALogP 3.09, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: PMMKTOLCURGBKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 230.31, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): COc1ccc(C2=CC3CC(C2)CN(C)C3)cn1
InChIKey: XZMYNLLVUGBWFQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 3462 nM (pChEMBL 5.460000038146973)
Descriptors: MW 244.34, ALogP 2.45, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): Cc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIKey: BEBIEORUESJWFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 214.31, ALogP 2.4, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)nc2)CC2CNCC1C2
InChIKey: ULUVSICUEWOINW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Clc1ccncc1C1=CC2CNCC(C1)C2
InChIKey: BHFQBHBXODOWRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 2004 nM (pChEMBL 5.699999809265137)
Descriptors: MW 234.73, ALogP 2.75, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): CN1CC2C=C(c3cnccc3Cl)CC(C2)C1
InChIKey: BHIGQRNBSBBYCZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 248.76, ALogP 3.09, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): C1=C(c2cncc(-c3ccccc3)c2)CC2CNCC1C2
InChIKey: KEJDQVGYGBHLMC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 276.38, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): FC(F)(F)c1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: DNTSAGFCYYBUKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 268.28, ALogP 3.11, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CN1CC2C=C(c3cncc(C#N)c3)CC(C2)C1
InChIKey: SMBPQHQVCQWZFD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 239.32, ALogP 2.31, HBA 3, HBD 0, PSA 39.92, QED 0.75
Compound (SMILES): N#Cc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1
InChIKey: DEXLAAAKAUMETM-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): C1=C(c2cccnc2)CC2CNCC1C2
InChIKey: RCSZDVCUNQPLHO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2cccnc2)C[C@@H]2CNC[C@H]1C2
InChIKey: RCSZDVCUNQPLHO-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by whole cell voltage clamp based electrophysiology method
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2cccnc2)C[C@H]2CNC[C@@H]1C2
InChIKey: RCSZDVCUNQPLHO-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by whole cell voltage clamp based electrophysiology method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CN1C[C@@H]2C=C(c3cccnc3)C[C@@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NWDGAFQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by whole cell voltage clamp based electrophysiology method
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CN1C[C@H]2C=C(c3cccnc3)C[C@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NEPJUHHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by whole cell voltage clamp based electrophysiology method
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: YSVOMDFBWJGXEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 230.31, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): COc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: PMQMQOADOYNRNP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 244.34, ALogP 2.45, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: LYGZRGMHPFAAMR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by whole cell voltage clamp based electrophysiology method
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 258.37, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: XKGJHXYHHLQEGC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by whole cell voltage clamp based electrophysiology method
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 272.39, ALogP 3.22, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): C1=C(c2cncc(Oc3ccccc3)c2)CC2CNCC1C2
InChIKey: GTVWKLSULFFQST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by whole cell voltage clamp based electrophysiology method
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 292.38, ALogP 3.89, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CN1CC2C=C(c3cncc(Oc4ccccc4)c3)CC(C2)C1
InChIKey: JPNUKJAOPRHHRY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 306.41, ALogP 4.23, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): C1=C(c2cncc(OCc3ccccc3)c2)CC2CNCC1C2
InChIKey: YCKUJRLTYLJWTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 306.41, ALogP 3.67, HBA 3, HBD 1, PSA 34.15, QED 0.94