lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
InChIKey: JQOIRTDBHMDWMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 277.33, ALogP 2.39, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(N)c2)c2c(N)ncnc21
InChIKey: XYHJHIRTHHPPSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 292.35, ALogP 1.97, HBA 6, HBD 2, PSA 95.64, QED 0.53
Compound (SMILES): CC1CNC(Nc2c(Cl)cccc2Cl)=N1
InChIKey: ITKQNORKNISIMB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821001 from human alpha2A adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 244.13, ALogP 2.75, HBA 3, HBD 2, PSA 36.42, QED 0.8
Compound (SMILES): CC1COC(NC(C2CC2)C2CC2)=N1
InChIKey: PNHRXBTZWMJDSC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821001 from human alpha2A adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 194.28, ALogP 1.54, HBA 3, HBD 1, PSA 33.62, QED 0.74
Compound (SMILES): Clc1ccccc1NC1=NCCC1
InChIKey: DADXHMUZIXRGOH-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]paraiodoclonidine from imidazoline I1 receptor in rat PC12 cells after 30 mins by gamma counter
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 194.66, ALogP 2.94, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): CC1CCC(Nc2ccccc2Cl)=N1
InChIKey: HPOVQRXZQJTUKW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]paraiodoclonidine from imidazoline I1 receptor in rat PC12 cells after 30 mins by gamma counter
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 208.69, ALogP 3.33, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CC1CCC(Nc2ccc(I)cc2Cl)=N1
InChIKey: KLIBTBNNCGHLPY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]paraiodoclonidine from imidazoline I1 receptor in rat PC12 cells after 30 mins by gamma counter
Measurement: Ki = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 334.59, ALogP 3.94, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CCc1cnc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)nc1
InChIKey: PUICBGQQISDALE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.49, ALogP 3.72, HBA 6, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): COc1cnc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)nc1
InChIKey: JQGOEUVPXBVVGJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.46, ALogP 3.17, HBA 7, HBD 1, PSA 76.58, QED 0.74
Compound (SMILES): COC(=O)c1cnc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)nc1
InChIKey: ISAUICAMOUVWRT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 410.47, ALogP 2.95, HBA 8, HBD 1, PSA 93.65, QED 0.55
Compound (SMILES): CC(C)c1nnc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)o1
InChIKey: YFMUWJMGDHZXDG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 384.48, ALogP 3.88, HBA 7, HBD 1, PSA 80.49, QED 0.73
Compound (SMILES): CC(C)c1nsc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)n1
InChIKey: ARQOVJICMVUBAF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 400.55, ALogP 4.35, HBA 7, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CCc1cnc(N2CCC(CCCNc3ccc4c(c3)C(=O)CC4)CC2)nc1
InChIKey: DLUDWFPLMUWISJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 378.52, ALogP 4.28, HBA 5, HBD 1, PSA 58.12, QED 0.73
Compound (SMILES): CC(C)c1noc(N2CCC(CCCNc3ccc4c(c3)C(=O)CC4)CC2)n1
InChIKey: AAEXAWXHXYDQNR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.51, ALogP 4.43, HBA 6, HBD 1, PSA 71.26, QED 0.71
Compound (SMILES): O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: SMPASDOYQWYKNS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.37, ALogP 1.98, HBA 4, HBD 2, PSA 78.09, QED 0.89
Compound (SMILES): O=C1CCN1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: BCIXIZPGKQODTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.35, ALogP 1.59, HBA 4, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): O=C1CCC(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: VBONRFMGBVRMDR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 356.36, ALogP 1.51, HBA 5, HBD 2, PSA 95.16, QED 0.81
Compound (SMILES): O=C1CCCC(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: ZTEIOXSOBDGCKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 370.38, ALogP 1.9, HBA 5, HBD 2, PSA 95.16, QED 0.8
Compound (SMILES): CC1NC(=O)N(c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)C1=O
InChIKey: ZHLXFWNDGMMHPT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 371.37, ALogP 1.3, HBA 5, HBD 3, PSA 107.19, QED 0.71
Compound (SMILES): COCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: HCXMNLCCKOKFQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 360.39, ALogP 1.83, HBA 5, HBD 3, PSA 96.11, QED 0.73
Compound (SMILES): CC(=O)CCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: BJTHDTYHWVSEKV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 386.43, ALogP 2.56, HBA 5, HBD 3, PSA 103.95, QED 0.68
Compound (SMILES): O=C(CCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)Nc1ccccc1
InChIKey: IBXSGJBZXROQGM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.51, ALogP 3.61, HBA 5, HBD 4, PSA 115.98, QED 0.41
Compound (SMILES): O=C(CCC(=O)c1ccccc1)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: RQZUSZLWRTUSLR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.47, ALogP 3.46, HBA 5, HBD 3, PSA 103.95, QED 0.49
Compound (SMILES): NC(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: NIMOKLXVCDUKRK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 302.31, ALogP 0.96, HBA 4, HBD 3, PSA 100.87, QED 0.79
Compound (SMILES): CCNC(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: LKMJEBNXTOUPSB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 330.36, ALogP 1.61, HBA 4, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): O=C(NC1CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: GSUDRDASUYGWAN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 342.37, ALogP 1.75, HBA 4, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): O=C(NCCN1CCCC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: YZIDOKPBNXLIHZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.47, ALogP 1.68, HBA 5, HBD 3, PSA 90.12, QED 0.69
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: LTXGZFJBIQKXCW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.51, ALogP 0.84, HBA 6, HBD 3, PSA 93.36, QED 0.63
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2cccc(Br)c12
InChIKey: OWKUHSXPAXOZJT-WTKPLQERSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2ccc(Br)cc12
InChIKey: UGCNHZMCZNNQJD-KMKOMSMNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 2567 nM (pChEMBL 5.590000152587891)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2cc(Br)ccc12
InChIKey: XNMORAWFBVIOKI-KMKOMSMNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 2567 nM (pChEMBL 5.590000152587891)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2c(Br)cccc12
InChIKey: PRDHTEKZODWHBE-WTKPLQERSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: FWPUCXQAXCIWEF-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: RCQBUYJQQICCBG-WCIBSUBMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 7133 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1
InChIKey: JYTWRSZMGHDDQX-WCIBSUBMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: YOVROXKEMRXXSQ-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3ccccc23)N1
InChIKey: CZWRMNRSJXHJBY-WDZFZDKYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 13333 nM (pChEMBL 4.880000114440918)
Descriptors: MW 240.27, ALogP 1.21, HBA 2, HBD 3, PSA 69.28, QED 0.66
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: VRBLZQPTWBRDKL-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: DUQKAXNRVJCRQH-WCIBSUBMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1
InChIKey: FKXJNNCUZKOHOR-WCIBSUBMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 4433 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: SPRYLBSGZYATLJ-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): N#Cc1ccc2oc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc2c1
InChIKey: ARWOQKSGCIDNNZ-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 412.52, ALogP 1.08, HBA 8, HBD 1, PSA 88.64, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4s3)CC2)CN1)N1CCSC1
InChIKey: FAIKSRBKORCALU-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 403.58, ALogP 1.68, HBA 7, HBD 1, PSA 51.71, QED 0.84
Compound (SMILES): N#Cc1ccc2sc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc2c1
InChIKey: RFLYETIBPFUAHB-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 428.59, ALogP 1.55, HBA 8, HBD 1, PSA 75.5, QED 0.79
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)CN1)N1CCSC1
InChIKey: KDBWPKFIMACHKK-LPHOPBHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 465.55, ALogP 2.64, HBA 6, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4[nH]3)CC2)CN1)N1CCSC1
InChIKey: TVLHLTARSTYOGC-YOEHRIQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 386.52, ALogP 0.95, HBA 6, HBD 2, PSA 67.5, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4cc(Cl)ccc4[nH]3)CC2)CN1)N1CCSC1
InChIKey: VAEAJASZPMUNSN-YOEHRIQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 420.97, ALogP 1.6, HBA 6, HBD 2, PSA 67.5, QED 0.79
Compound (SMILES): N#Cc1ccc2[nH]c(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc2c1
InChIKey: DTWVIYMNDZJDQW-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 411.54, ALogP 0.82, HBA 7, HBD 2, PSA 91.29, QED 0.77
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-CUBQBAPOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-UFHPHHKVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-RBJSKKJNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: KJOHCQSXVVYRRQ-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 670.76, ALogP 4.53, HBA 10, HBD 2, PSA 161.53, QED 0.19
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3c(c2)CC(=O)N3)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: RWFBMHNBAMPIPF-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 652.72, ALogP 4.12, HBA 9, HBD 2, PSA 157.77, QED 0.26
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: FARQDTSDVSJAOX-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 654.69, ALogP 4.06, HBA 10, HBD 2, PSA 174.67, QED 0.2
Compound (SMILES): COc1ccc(OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC
InChIKey: PAMVMJSNABFWBS-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.42, ALogP 4.18, HBA 7, HBD 0, PSA 91.37, QED 0.36
Compound (SMILES): COc1ccc(OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)cc1OC
InChIKey: WMMCUKFDSUJWAI-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.6, ALogP 3.48, HBA 9, HBD 0, PSA 104.26, QED 0.32
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ADLLKNAAZFQEMZ-AJQTZOPKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 721.7, ALogP 6.18, HBA 9, HBD 0, PSA 103.84, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: QKDZJZHCHCZGHQ-AJQTZOPKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.89, ALogP 5.49, HBA 11, HBD 0, PSA 116.73, QED 0.16
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: TVGYPBVOGSTTOF-IOWSJCHKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 737.7, ALogP 5.89, HBA 10, HBD 1, PSA 124.07, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(OC)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: BVYPZDSPCLXTHT-AJQTZOPKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 751.73, ALogP 6.19, HBA 10, HBD 0, PSA 113.07, QED 0.17
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: CIMJLQGRAXAYIF-IOWSJCHKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 725.89, ALogP 4.78, HBA 11, HBD 1, PSA 136.7, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(NC(C)=O)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZSNBYQQLJAZHBE-JHOUSYSJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 778.75, ALogP 6.14, HBA 10, HBD 1, PSA 132.94, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: DAABNKPFDRROJM-FTJBHMTQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 681.59, ALogP 5.21, HBA 8, HBD 3, PSA 151.7, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: UFLOQXIINNHYDC-RSXGOPAZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 669.78, ALogP 4.1, HBA 9, HBD 3, PSA 164.33, QED 0.19
Compound (SMILES): O=C(OC(CCCc1cccnc1)CCCc1cccnc1)[C@@H]1CCCCN1S(=O)(=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: FRPMNTASMHQFOR-MHZLTWQESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 15130 nM (pChEMBL 4.820000171661377)
Descriptors: MW 606.57, ALogP 5.99, HBA 7, HBD 1, PSA 109.69, QED 0.25
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: VIZXNSFCDSYIGJ-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 569.65, ALogP 4.38, HBA 8, HBD 1, PSA 128.67, QED 0.26
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CC=CC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: KEGHLZHAGBOBCV-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 32730 nM (pChEMBL 4.489999771118164)
Descriptors: MW 581.66, ALogP 4.55, HBA 8, HBD 1, PSA 128.67, QED 0.19
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCSC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: CKHWCFUUZSXPEA-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 601.72, ALogP 4.33, HBA 9, HBD 1, PSA 128.67, QED 0.25
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: UCFFPJZREKYCAH-BBMPLOMVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.69, ALogP 4.34, HBA 7, HBD 2, PSA 131.47, QED 0.31
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC
InChIKey: DGIKCCUODZNIOZ-JTQLQIEISA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.34, ALogP 1.55, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN
InChIKey: BUPRVECGWBHCQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 411.46, ALogP 3.61, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: LRUAJEDWTRTTKM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Japanese white rabbit thoracic aorta assessed as inhibition of KCl-induced contraction incubated 30 mins post KCl-induction for 1 hr
Measurement: Kd = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 555.69, ALogP 6.17, HBA 6, HBD 2, PSA 101.38, QED 0.21
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCC(C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SESMVBDEQODYAX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Japanese white rabbit thoracic aorta assessed as inhibition of KCl-induced contraction incubated 30 mins post KCl-induction for 1 hr
Measurement: Kd = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 569.71, ALogP 6.73, HBA 6, HBD 2, PSA 101.38, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: GZAWCWVPZBVPIK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Japanese white rabbit thoracic aorta assessed as inhibition of KCl-induced contraction incubated 30 mins post KCl-induction for 1 hr
Measurement: Kd = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 585.71, ALogP 6.17, HBA 7, HBD 2, PSA 110.61, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: IEUPDMDPHSCKBD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Japanese white rabbit thoracic aorta assessed as inhibition of KCl-induced contraction incubated 30 mins post KCl-induction for 1 hr
Measurement: Kd = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 615.74, ALogP 6.18, HBA 8, HBD 2, PSA 119.84, QED 0.17
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: APBJGJLFJDPSAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 444.54, ALogP 1.06, HBA 8, HBD 0, PSA 99.6, QED 0.59
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2ccccc2OC(F)(F)F)C1)N1CCN(c2ccncc2)CC1
InChIKey: ABCISIOUDAPUAB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.47, ALogP 1.95, HBA 6, HBD 0, PSA 83.05, QED 0.66
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCNCC1
InChIKey: ZHYVGDBBFIUWNS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 371.42, ALogP 0.9, HBA 5, HBD 3, PSA 90.12, QED 0.75
Compound (SMILES): NC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: OIRXEJBGBNMAEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.44, ALogP 1.42, HBA 5, HBD 3, PSA 104.11, QED 0.74
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCNC[C@H]1c1ccccc1
InChIKey: VYBRSTDIXMSCGM-QFIPXVFZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.51, ALogP 2.64, HBA 5, HBD 3, PSA 90.12, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: XNYFTBIZCSSKCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.44, ALogP 1.25, HBA 5, HBD 2, PSA 81.33, QED 0.83
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C2CCCC2)CC1
InChIKey: VTZGIBQZSWQQFS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.54, ALogP 2.56, HBA 5, HBD 2, PSA 81.33, QED 0.77
Compound (SMILES): O=C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CCN1
InChIKey: GLEKMQVQUBOMFS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.4, ALogP 0.43, HBA 5, HBD 3, PSA 107.19, QED 0.71
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: NSQHXNPYNJLNJA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.49, ALogP 1.55, HBA 5, HBD 2, PSA 98.4, QED 0.75
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: QURUROQCFCSSBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 413.45, ALogP 1.16, HBA 5, HBD 2, PSA 98.4, QED 0.79
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)C(F)(F)F)CC1
InChIKey: YPVFJFDJTITJSK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.42, ALogP 1.7, HBA 5, HBD 2, PSA 98.4, QED 0.67
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: SXXZJCHRUKKCEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.52, ALogP 2.46, HBA 5, HBD 2, PSA 98.4, QED 0.6
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: KPICWBKXUKUCNP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.5, ALogP 1.3, HBA 5, HBD 2, PSA 101.64, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: KSLDOSRWFBDYRY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.51, ALogP 0.58, HBA 6, HBD 2, PSA 115.47, QED 0.71
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccccc2)CC1
InChIKey: BGJPWHJEDHSWDM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 447.51, ALogP 2.82, HBA 5, HBD 2, PSA 81.33, QED 0.64
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccncc2)CC1
InChIKey: BDPJKAORASQKHG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 448.5, ALogP 2.22, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2cccnc2)CC1
InChIKey: GCRQDGOVBJEVCT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.5, ALogP 2.22, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccccn2)CC1
InChIKey: MRVGWOBRIRYOAG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 448.5, ALogP 2.22, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2cnccn2)CC1
InChIKey: YPTKEKWQKTUVGP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 449.49, ALogP 1.61, HBA 7, HBD 2, PSA 107.11, QED 0.62
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ncccn2)CC1
InChIKey: ZSUOWOIPJBDJFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostaining
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.49, ALogP 1.61, HBA 7, HBD 2, PSA 107.11, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4o3)CC2)CN1)N1CCSC1
InChIKey: VCYICOLYXKWNLH-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 387.51, ALogP 1.21, HBA 7, HBD 1, PSA 64.85, QED 0.85
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc4ccccc4n3)CC2)CN1)N1CCSC1
InChIKey: SSTVSRWQWWQPGX-HKUYNNGSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.55, ALogP 1.62, HBA 6, HBD 1, PSA 51.71, QED 0.85
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccnc4ccccc34)CC2)CN1)N1CCSC1
InChIKey: BMXBRFOOCBUQMA-LPHOPBHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.55, ALogP 1.62, HBA 6, HBD 1, PSA 51.71, QED 0.85
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c2ccccc2n1
InChIKey: APAWGWWWJOBFNB-PXNSSMCTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 411.58, ALogP 1.93, HBA 6, HBD 1, PSA 51.71, QED 0.83
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)CN1)N1CCSC1
InChIKey: JWKZKADFQDTDIU-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 465.55, ALogP 2.64, HBA 6, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccnc4cc(Cl)ccc34)CC2)CN1)N1CCSC1
InChIKey: LMJHTBIYAYWJKI-LPHOPBHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 431.99, ALogP 2.27, HBA 6, HBD 1, PSA 51.71, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nccc4ccccc34)CC2)CN1)N1CCSC1
InChIKey: SPCPLKKMSDUWTB-HKUYNNGSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 397.55, ALogP 1.62, HBA 6, HBD 1, PSA 51.71, QED 0.85
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncc(Cl)c4ccccc34)CC2)CN1)N1CCSC1
InChIKey: OMOSBUJVGWHCLJ-KXBFYZLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 431.99, ALogP 2.27, HBA 6, HBD 1, PSA 51.71, QED 0.8
Compound (SMILES): N#Cc1cnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c2ccccc12
InChIKey: OOBFVBSOGDEMOA-PXNSSMCTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 422.56, ALogP 1.49, HBA 7, HBD 1, PSA 75.5, QED 0.8
Compound (SMILES): C=CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: TUYVEBCAXRVGSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 363.46, ALogP 4.22, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): C=CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccc(C(C)C)cc3)cc12
InChIKey: JRAZHHOUMDIHEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide as substrate after 0.5 hrs by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 5.35, HBA 4, HBD 1, PSA 44.81, QED 0.68