lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(F)ccc3n2)CC1
InChIKey: UZCZCOMLMMSRLY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.48, ALogP 2.57, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(Cl)ccc3n2)CC1
InChIKey: ZOLWRJUQMXEKEO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): Cc1ccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: QJVMNACFDUTHPM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CC(C)c1ccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: QNKCGRSWHZOKEA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 480.57, ALogP 3.55, HBA 6, HBD 2, PSA 94.22, QED 0.43
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(C(C)(C)C)ccc3n2)CC1
InChIKey: RFCOKHJVCFRICV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 494.6, ALogP 3.73, HBA 6, HBD 2, PSA 94.22, QED 0.42
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccc(F)cc3n2)CC1
InChIKey: YRYJOPMCJLSMNU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 456.48, ALogP 2.57, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccc(Cl)cc3n2)CC1
InChIKey: LGZGODIORQOSNB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): NC(=O)[C@H](CO)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GOMQTRDCGNSUPF-KEKNWZKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560.46, ALogP 2.98, HBA 5, HBD 3, PSA 137.45, QED 0.3
Compound (SMILES): NC(=O)[C@@H](O)CCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KZRRUOUNPDKBIG-WCSIJFPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 574.49, ALogP 3.37, HBA 5, HBD 3, PSA 137.45, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(\NCC(N)=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: YOJCUELXDGGLDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.02, ALogP 2.97, HBA 5, HBD 2, PSA 126.45, QED 0.36
Compound (SMILES): NC(=O)CN/C(=N\S(=O)(=O)c1ccc(O)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: XRAAIAQPAUFUOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 511.99, ALogP 2.67, HBA 5, HBD 3, PSA 137.45, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(\N[C@@H](C)C(N)=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: YFFXLLWRNNJUHU-NVHKAFQKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 540.05, ALogP 3.36, HBA 5, HBD 2, PSA 126.45, QED 0.35
Compound (SMILES): C[C@H](N/C(=N\S(=O)(=O)c1ccc(O)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: WOLXXMBHIMTGNW-CISYCMJJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 526.02, ALogP 3.06, HBA 5, HBD 3, PSA 137.45, QED 0.33
Compound (SMILES): COc1cccc(S(=O)(=O)/N=C(\N[C@H](C(N)=O)C(C)C)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c1
InChIKey: VJYMFECSXKBOMY-BBMPLOMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 568.1, ALogP 4, HBA 5, HBD 2, PSA 126.45, QED 0.31
Compound (SMILES): NC(=O)CNC(=O)CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VYXIQOKGCRKRTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 587.49, ALogP 2.73, HBA 5, HBD 3, PSA 146.32, QED 0.27
Compound (SMILES): C[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)NCC(N)=O
InChIKey: CTCFZCWHPKYAPK-NVHKAFQKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 601.52, ALogP 3.12, HBA 5, HBD 3, PSA 146.32, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@H](C)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: BVOSIGPSIPSBHF-PJTPHUNSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 615.54, ALogP 3.51, HBA 5, HBD 3, PSA 146.32, QED 0.26
Compound (SMILES): C[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: ICCOLGPPOZLCMD-LZCUNHEZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 631.54, ALogP 2.48, HBA 6, HBD 4, PSA 166.55, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(\N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: YELPJZYQBXJZNM-VNYPPZAHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 627.12, ALogP 1.84, HBA 7, HBD 4, PSA 175.78, QED 0.19
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)NCC(N)=O
InChIKey: LJFCGKDREUOQNA-JKGBFCRXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 629.57, ALogP 3.76, HBA 5, HBD 3, PSA 146.32, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(\N[C@H](C(=O)NCC(N)=O)C(C)C)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: BUZUBEPVBWMZKB-GPNIZQGCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 625.15, ALogP 3.11, HBA 6, HBD 3, PSA 155.55, QED 0.23
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)N[C@@H](C)C(N)=O
InChIKey: NFGMTIGQNMXMID-JKEZHHNBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 643.6, ALogP 4.15, HBA 5, HBD 3, PSA 146.32, QED 0.24
Compound (SMILES): C[C@@H](O)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: DGXJSPBSHUTNGH-WSFVUKDLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 661.57, ALogP 1.84, HBA 7, HBD 5, PSA 186.78, QED 0.16
Compound (SMILES): C=CCOC(=O)C1=CS(=O)(=O)c2ccccc21
InChIKey: JZFPDBGJXKBKGL-UHFFFAOYSA-N
Target: Transforming protein RhoA (SINGLE PROTEIN), Homo sapiens
UniProt: P61586
Assay: Inhibition of N-terminal 6His-tagged human RHoA (1 to 181 residues) expressed Escherichia coli BL21 (DE3) cells assessed as GDP/GTP exchange rate incubated for 1hr by fluorescence based assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 250.27, ALogP 1.54, HBA 4, HBD 0, PSA 60.44, QED 0.6
Compound (SMILES): O=C(Nc1ccccn1)c1nccc2cc[nH]c12
InChIKey: YTASVSOTTOCTAW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 238.25, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): Cc1cc2cc[nH]c2c(C(=O)Nc2ccccn2)n1
InChIKey: QTONKIXQNOYSPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 252.28, ALogP 2.52, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2nccc3cc[nH]c23)n1
InChIKey: KRBOFRLDKXUXMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 252.28, ALogP 2.52, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)cc3cc[nH]c23)n1
InChIKey: AMFDWAQBEWPZKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 266.3, ALogP 2.83, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1csc(NC(=O)c2nc(C)cc3cc[nH]c23)n1
InChIKey: DMHZARMXNGNKPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 272.33, ALogP 2.89, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1cc2cc[nH]c2c(C(=O)Nc2ccn(C)n2)n1
InChIKey: HSLXFPKHHKDGQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 255.28, ALogP 1.86, HBA 4, HBD 2, PSA 75.6, QED 0.73
Compound (SMILES): Cc1c[nH]c(NC(=O)c2nc(C)cc3cc[nH]c23)n1
InChIKey: FLAXKHHWJTYRJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 255.28, ALogP 2.16, HBA 3, HBD 3, PSA 86.46, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)cc3cc(-c4cccnc4)[nH]c23)n1
InChIKey: LGVSTMMXQNJXTQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 343.39, ALogP 3.89, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)c(C)c3cc[nH]c23)n1
InChIKey: OHOHLNQWBBBCAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 280.33, ALogP 3.14, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CC(=O)c1c(C)nc(C(=O)Nc2cccc(C)n2)c2[nH]ccc12
InChIKey: CQWJMZNRRBUBPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 308.34, ALogP 3.03, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)c(-c3ccccn3)c3cc[nH]c23)n1
InChIKey: PFDLBWJBXLJGAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 343.39, ALogP 3.89, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)c2nccc3c(-c4ccccn4)c[nH]c23)n1
InChIKey: UHZPZHBQBGJIMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 329.36, ALogP 3.58, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)cc3c(-c4ccccn4)c[nH]c23)n1
InChIKey: DSIOZKXTPFLKJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 343.39, ALogP 3.89, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2ccn(C)n2)n1
InChIKey: XZFFFJPETMKNMZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 332.37, ALogP 2.92, HBA 5, HBD 2, PSA 88.49, QED 0.6
Compound (SMILES): Cc1c[nH]c(NC(=O)c2nc(C)cc3c(-c4ccccn4)c[nH]c23)n1
InChIKey: IISWKTHOSRQNNP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 332.37, ALogP 3.22, HBA 4, HBD 3, PSA 99.35, QED 0.54
Compound (SMILES): CCn1ccnc1-c1c[nH]c2c(C(=O)Nc3ccn(C)n3)nc(C)cc12
InChIKey: GDTOGQSLXZZPET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5a expressed in mouse L(tk-) cells assessed as inhibition of glutamate-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 349.4, ALogP 2.74, HBA 6, HBD 2, PSA 93.42, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC)cc32)c1C
InChIKey: BZJOMWRFPIGJEH-AQTBWJFISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to DNA-tagged VEGFR2 by qPCR based competitive binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.52, ALogP 3.2, HBA 4, HBD 3, PSA 86.46, QED 0.58
Compound (SMILES): Cc1c(C(N)C(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: ZFZXPLMIWRTNJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-mediated PGE2 production in mouse J774 cells preincubated for 15 mins measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.52, ALogP 3.14, HBA 9, HBD 1, PSA 143.76, QED 0.19
Compound (SMILES): Cc1c(C(N)C(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: BWRXKZJNVZSANU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-mediated PGE2 production in mouse J774 cells preincubated for 15 mins measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.52, ALogP 3.14, HBA 9, HBD 1, PSA 143.76, QED 0.19
Compound (SMILES): Cc1c(C(N)C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: BNUXJVKPXAHDQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-mediated PGE2 production in mouse J774 cells preincubated for 15 mins measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.55, ALogP 3.53, HBA 9, HBD 1, PSA 143.76, QED 0.18
Compound (SMILES): Cc1c(C(N)C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: YRSFZBIUZKHZSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-mediated PGE2 production in mouse J774 cells preincubated for 15 mins measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.55, ALogP 3.53, HBA 9, HBD 1, PSA 143.76, QED 0.18
Compound (SMILES): Cc1c(C(N)C(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: GCBUIHJFEOFNFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-mediated PGE2 production in mouse J774 cells preincubated for 15 mins measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 2.92, HBA 7, HBD 2, PSA 111.62, QED 0.39
Compound (SMILES): Cc1c(C(N)C(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: LIXWOSZNRMANQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-mediated PGE2 production in mouse J774 cells preincubated for 15 mins measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 2.92, HBA 7, HBD 2, PSA 111.62, QED 0.39
Compound (SMILES): Cc1c(C(N)C(=O)OCCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: VCAAGMJSROJBON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-mediated PGE2 production in mouse J774 cells preincubated for 15 mins measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.55, ALogP 3.31, HBA 7, HBD 2, PSA 111.62, QED 0.36
Compound (SMILES): Cc1c(C(N)C(=O)OCCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: PEBQLXCRUXIDJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1-mediated PGE2 production in mouse J774 cells preincubated for 15 mins measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.55, ALogP 3.31, HBA 7, HBD 2, PSA 111.62, QED 0.36
Compound (SMILES): CCOc1ccc2nc(SC(C)C(=O)NS(C)(=O)=O)sc2c1
InChIKey: JFVSEGVRRFTMCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of PPARalpha expressed in HEK293A cells co-expressing GAL4 after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.48, ALogP 2.25, HBA 7, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)NS(C)(=O)=O
InChIKey: WVBNWMVLFVQWGO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.54, ALogP 3.03, HBA 7, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
InChIKey: PSOLULMELWKRFF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.93, ALogP 3.29, HBA 6, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): CC(C)C(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
InChIKey: YKKXAJDQMUZDKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 378.93, ALogP 3.14, HBA 6, HBD 1, PSA 76.13, QED 0.81
Compound (SMILES): CCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
InChIKey: MWWZXPUSIUYFHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.96, ALogP 3.68, HBA 6, HBD 1, PSA 76.13, QED 0.73
Compound (SMILES): CCCCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
InChIKey: HOLDBPMXIXHGBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 421.01, ALogP 4.46, HBA 6, HBD 1, PSA 76.13, QED 0.48
Compound (SMILES): CS(=O)(=O)NC(=O)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
InChIKey: NSPVFFZZDPHABN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.95, ALogP 3.86, HBA 6, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NS(C)(=O)=O
InChIKey: PKBSISADKJRKHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of PPARalpha expressed in HEK293A cells co-expressing GAL4 after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 291.76, ALogP 1.57, HBA 4, HBD 1, PSA 72.47, QED 0.91
Compound (SMILES): CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)NS(C)(=O)=O
InChIKey: VKJKZTOFMLIMTB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 438.93, ALogP 2.55, HBA 5, HBD 2, PSA 101.57, QED 0.66
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)NS(C)(=O)=O)c1
InChIKey: LIAFARAOHZXVAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of PPARalpha expressed in HEK293A cells co-expressing GAL4 after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.45, ALogP 2.56, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): O=C(NC1CCN(CCSc2ccccc2-c2ccccc2)CC1)c1ccc2ccccc2n1
InChIKey: AEOMCRCZEAWQBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 467.64, ALogP 5.89, HBA 4, HBD 1, PSA 45.23, QED 0.34
Compound (SMILES): CCOc1ccccc1C(=O)NCC1CCN(CCOc2ccccc2SC)CC1
InChIKey: QFRZBMLFQKNCFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.6, ALogP 4.33, HBA 5, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)NCC1CCN(CCOc2ccccc2C(C)(C)C)CC1
InChIKey: DRPWJUYTBDTMPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 408.59, ALogP 4.81, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)NCC1CCN(CCOc2cccc(-c3ccccc3)c2)CC1
InChIKey: KPYHYLWVFLGQPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2674 nM (pChEMBL 5.570000171661377)
Descriptors: MW 428.58, ALogP 5.18, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)NCC1CCN(CCOc2cccc3c2CCCC3)CC1
InChIKey: WROSDDCNYWWULD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 406.57, ALogP 4.39, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C(NCC1CCN(CCOc2cc(Cl)ccc2Cl)CC1)c1cccc(F)c1
InChIKey: QIFRQMPXCDDULY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 425.33, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): O=C(NCC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc2ccccc2n1
InChIKey: LUXFPHQVVHGATF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.6, ALogP 5.42, HBA 4, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(CNC(=O)c2cccs2)CC1
InChIKey: ODATXBLBRWUYKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 386.56, ALogP 4.39, HBA 4, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCC2CCN(CCOc3ccccc3C(C)C)CC2)c1
InChIKey: XILUNHGLVJVDGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 476.64, ALogP 3.9, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): CCOc1ccccc1C(=O)NC1CCN(CCOc2ccccc2C(C)C)CC1
InChIKey: NEALQIVMJKROLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 410.56, ALogP 4.48, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): CCOc1ccccc1C(=O)NC1CCN(CCSc2ccccc2-c2ccccc2)CC1
InChIKey: NBXMXIMHLSDPSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 460.64, ALogP 5.74, HBA 4, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)NC1CCN(CCSc2cccc(Cl)c2Cl)CC1
InChIKey: KAIXRNFYCJZENC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 423.41, ALogP 5.29, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CC(C)(C)c1ccccc1OCCN1CCC(NC(=O)c2cccc(F)c2)CC1
InChIKey: TZLNVLSRSRQZRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1672 nM (pChEMBL 5.78000020980835)
Descriptors: MW 398.52, ALogP 4.4, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc(F)c1
InChIKey: PNWRUVOAQRFYFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.51, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=C(NC1CCN(CCOc2cc(Cl)ccc2Cl)CC1)c1ccc2ccccc2n1
InChIKey: TVLDFJFPNVOCIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.36, ALogP 4.81, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4ccc[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: PVQZLFGKXHAYPL-FRGLQRNOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.55
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccc[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: PVQZLFGKXHAYPL-FHZYATBESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in mammalian cells by patch clamp method
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.55
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCS(=O)(=O)c4ccc[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: HYBAGHBJZSJPFT-FHZYATBESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.55
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccc(C(F)F)[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: PUFBHLGQSSASJH-BUVFEPMLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 583.56
Compound (SMILES): COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4ccc(C=O)[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: ZMMAPKQKVSFQNN-OUPRXKBMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 561.56
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccc(C#N)[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: HIVIYQQTTLILJI-UWSIMGETSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 558.56
Compound (SMILES): COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCSc4ccc(C(=O)O)[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: HNCAIIIWYLDCJU-FLWMDHGKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 577.56
Compound (SMILES): COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCC(=O)N4CCCCC4)C[C@@H]3C(=O)O)c2c1
InChIKey: AAZICXVFEMNNFC-RPGGLDLESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 483.61, ALogP 3.48, HBA 6, HBD 2, PSA 103.2, QED 0.56
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: USGHRRVFKSLEJT-WVBUVRCRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 504.65, ALogP 5.07, HBA 7, HBD 2, PSA 82.89, QED 0.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: LSXUTRRVVSPWDZ-MKKUMYSQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 561.73, ALogP 2.62, HBA 5, HBD 3, PSA 110.85, QED 0.44
Compound (SMILES): CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IUJKXMIDCSUDHI-NNHILTQISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: Ki = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 676.86, ALogP 4.33, HBA 5, HBD 4, PSA 126.64, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)N2C1=O
InChIKey: AJAUCOAEKFAWHL-IMSPMDEVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1047.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCNC(=O)c4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)nn3)N2C1=O
InChIKey: NAOHXUOBXHDSFA-KOYPEAILSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His6-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) assessed as dissociation constant after 2 to 3 hrs by fluorescence polarization assay
Measurement: Kd = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1066.27
Compound (SMILES): CC(C)=CCn1nc(-c2cccc([N+](=O)[O-])c2)c2ncccc2c1=O
InChIKey: CWXICLIHKGNHEH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 336.35, ALogP 3.33, HBA 6, HBD 0, PSA 90.92, QED 0.41
Compound (SMILES): O=c1c2cccnc2c(-c2cccc(Cl)c2)nn1CC1CC1
InChIKey: VOKFUDZELFPXBC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 311.77, ALogP 3.52, HBA 4, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): COc1ccc2c(c1OC1CCCC1)CC[C@@]21CNC(=O)C1
InChIKey: PWCZBGKUUMJJEK-GOSISDBHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.39, ALogP 2.72, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): COc1ccc2c(c1OC1CCCC1)CC[C@]21CNC(=O)C1
InChIKey: PWCZBGKUUMJJEK-SFHVURJKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 301.39, ALogP 2.72, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): COc1ccc([C@H]2CC(=O)N(C)C2)cc1OC1CCCC1
InChIKey: CFODIQZSRVSRRB-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.38, ALogP 2.96, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COc1ccc([C@@H]2CC(=O)N(C)C2)cc1OC1CCCC1
InChIKey: CFODIQZSRVSRRB-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 289.38, ALogP 2.96, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COc1ccc([C@H]2CC(=O)N(Cc3ccccc3)C2)cc1OC1CCCC1
InChIKey: BVWBCENEPRSZES-IBGZPJMESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 365.47, ALogP 4.53, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1OC1CCCC1
InChIKey: BVWBCENEPRSZES-LJQANCHMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 365.47, ALogP 4.53, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)C2)cc1OC
InChIKey: JNRKFSJWVCILHE-VIFPVBQESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 221.26, ALogP 1.31, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COc1ccc([C@H]2CNC(=O)C2)cc1OC
InChIKey: JNRKFSJWVCILHE-SECBINFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 221.26, ALogP 1.31, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCOc1cc([C@@H]2CNC(=O)C2)ccc1OC
InChIKey: VTARTKPFBJOKKS-JTQLQIEISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 235.28, ALogP 1.7, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCOc1cc([C@H]2CNC(=O)C2)ccc1OC
InChIKey: VTARTKPFBJOKKS-SNVBAGLBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 235.28, ALogP 1.7, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCCOc1cc([C@@H]2CNC(=O)C2)ccc1OC
InChIKey: PBSUWVSCBKZZHH-NSHDSACASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 249.31, ALogP 2.09, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CCCOc1cc([C@H]2CNC(=O)C2)ccc1OC
InChIKey: PBSUWVSCBKZZHH-LLVKDONJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 249.31, ALogP 2.09, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CCc1nc(-c2ccc(C(=O)O)cc2)cc2cccnc12
InChIKey: LMDKOPOWHHMATB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 278.31, ALogP 3.56, HBA 3, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): O=C(CCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HBKRQZPHQINADC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 527.69, ALogP 5.96, HBA 6, HBD 3, PSA 96.01, QED 0.21
Compound (SMILES): O=C(CCCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: OKSRYUGDYGQOSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 527.69, ALogP 5.96, HBA 6, HBD 3, PSA 96.01, QED 0.21
Compound (SMILES): O=C(CCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YCAJMVTWURPZQW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 555.75, ALogP 6.74, HBA 6, HBD 3, PSA 96.01, QED 0.16
Compound (SMILES): O=C(CCCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VOZCWPZLVZULPC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 541.72, ALogP 6.35, HBA 6, HBD 3, PSA 96.01, QED 0.18
Compound (SMILES): O=C(CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VGQNFBMJENACNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 562.14, ALogP 6.62, HBA 6, HBD 3, PSA 96.01, QED 0.18
Compound (SMILES): O=C(CCC(=O)Nc1nc2c(s1)CCCC2)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XBCFUURWGDJWHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 505.69, ALogP 5.18, HBA 6, HBD 3, PSA 96.01, QED 0.33
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: OZPIPOFIRSDONX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 0.04467 nM (pChEMBL 10.350000381469727)
Descriptors: MW 499.68, ALogP 6, HBA 6, HBD 2, PSA 70.15, QED 0.26
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIKey: IBVHBAHGLWJACY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 529.71, ALogP 6.01, HBA 7, HBD 2, PSA 79.38, QED 0.23
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: GULDRVQQCVWSCP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 513.71, ALogP 6.39, HBA 6, HBD 2, PSA 70.15, QED 0.23
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIKey: SURKRFGZUPRRDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 543.74, ALogP 6.4, HBA 7, HBD 2, PSA 79.38, QED 0.2