lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)CNC(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: DOCHXEHAHKHVRX-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.64, ALogP 4.18, HBA 8, HBD 4, PSA 144.97, QED 0.25
Compound (SMILES): CN(C)C(=O)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIKey: RDJQWBMPPFHDAB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 586.74, ALogP 5.37, HBA 8, HBD 2, PSA 119.19, QED 0.27
Compound (SMILES): CCN(CC)C(=O)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIKey: BXMVUEBGZCWIKD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 614.8, ALogP 6.15, HBA 8, HBD 2, PSA 119.19, QED 0.22
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(C(=O)N5CCOCC5)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: AGFPUGFDIATFEQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 628.78, ALogP 5.14, HBA 9, HBD 2, PSA 128.42, QED 0.26
Compound (SMILES): CC(=O)NC1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIKey: NNZWQEVDDAQCGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 572.72, ALogP 5.17, HBA 8, HBD 3, PSA 127.98, QED 0.26
Compound (SMILES): CCC(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIKey: RXORTACENZHOOR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 572.72, ALogP 5.13, HBA 8, HBD 2, PSA 119.19, QED 0.29
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCN(C(=O)C5CC5)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: SBABAXGJFRBKNM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 584.73, ALogP 5.13, HBA 8, HBD 2, PSA 119.19, QED 0.28
Compound (SMILES): CC(C)C(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIKey: AWSSGFVYCHJQAJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 586.74, ALogP 5.37, HBA 8, HBD 2, PSA 119.19, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIKey: IGHFMAADKBKBDC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 600.77, ALogP 5.76, HBA 8, HBD 2, PSA 119.19, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C[C@H](C)O1
InChIKey: LZWGJFSNUBMYRN-SZPZYZBQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 545.69, ALogP 5.68, HBA 8, HBD 2, PSA 108.11, QED 0.29
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCS(=O)(=O)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: MHXDFKXYTDYTRJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 565.7, ALogP 4.3, HBA 9, HBD 2, PSA 133.02, QED 0.32
Compound (SMILES): Nc1ncccc1-c1nc2ccc(Nc3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: OLTCJMURNYJUTO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 447.55, ALogP 5.15, HBA 7, HBD 3, PSA 107.67, QED 0.34
Compound (SMILES): Nc1ncccc1-c1nc2ccc(Nc3ccc(N4CCOCC4)cc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: FHTMZOQTQFTMNQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: Kd = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 532.65, ALogP 4.98, HBA 9, HBD 3, PSA 120.14, QED 0.28
Compound (SMILES): Nc1ncccc1-c1nc2ccc(Sc3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: HMGHICRZTLETLF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 109.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.6, ALogP 5.55, HBA 7, HBD 2, PSA 95.64, QED 0.35
Compound (SMILES): Nc1ncccc1-c1nc2ccc(Oc3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: OZCPTNQPYXPZFJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 448.53, ALogP 5.19, HBA 7, HBD 2, PSA 104.87, QED 0.38
Compound (SMILES): COCCNCc1ccc(-n2[nH]cc(-c3cccnc3)c2=O)nc1
InChIKey: FSTZVIZVILWMNI-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition Assay: Inhibition of the Activity of HIF Prolyl Hydroxylase is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.37, ALogP 1.36, HBA 6, HBD 2, PSA 84.83, QED 0.64
Compound (SMILES): Cc1ccnc(-n2[nH]cc(-c3cncc(C#N)c3)c2=O)c1
InChIKey: JAGAZUUNNHQHFU-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition Assay: Inhibition of the Activity of HIF Prolyl Hydroxylase is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 277.29, ALogP 1.8, HBA 5, HBD 1, PSA 87.36, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-n2[nH]cc(-c3cncc(Br)c3)c2=O)nc1
InChIKey: OVDTWFIXLJKKSM-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition Assay: Inhibition of the Activity of HIF Prolyl Hydroxylase is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.15, ALogP 2.08, HBA 5, HBD 2, PSA 100.87, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(-n2[nH]cc(-c3cccnc3)c2=O)nc1
InChIKey: CRSFIRRXKILWOY-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition Assay: Inhibition of the Activity of HIF Prolyl Hydroxylase is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 337.38, ALogP 2.15, HBA 5, HBD 2, PSA 92.67, QED 0.77
Compound (SMILES): O=c1c(-c2cccnc2)c[nH]n1-c1ccc(Cn2cccc2)cn1
InChIKey: PBRKOSUPEWJEDP-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition Assay: Inhibition of the Activity of HIF Prolyl Hydroxylase is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 317.35, ALogP 2.47, HBA 5, HBD 1, PSA 68.5, QED 0.63
Compound (SMILES): O=C(NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1)Nc1c(Cl)cccc1Cl
InChIKey: AEZFKDJHFYYLFS-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition Assay: Inhibition of the Activity of HIF Prolyl Hydroxylase is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 455.31, ALogP 4.25, HBA 5, HBD 3, PSA 104.7, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)OCc1ccc(-n2[nH]cc(-c3cccnc3)c2=O)nc1
InChIKey: ZJRSIUKOOHUMJP-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition Assay: Inhibition of the Activity of HIF Prolyl Hydroxylase is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.43, ALogP 3.68, HBA 6, HBD 2, PSA 101.9, QED 0.53
Compound (SMILES): CC(C)(C)COc1ccc(-n2[nH]cc(-c3cccnc3)c2=O)nc1
InChIKey: HECKVVCSGQAXOJ-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition Assay: Inhibition of the Activity of HIF Prolyl Hydroxylase is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 324.38, ALogP 3.05, HBA 5, HBD 1, PSA 72.8, QED 0.8
Compound (SMILES): Cc1cncc(-c2ccsc2)c1
InChIKey: RLRUVKPUJIHPCF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 175.26, ALogP 3.12, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cc1ccsc1-c1cncc(-c2sccc2C)c1
InChIKey: JHXPIHUXSJCHBP-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 271.41, ALogP 5.16, HBA 3, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Nc1ccc(-c2cccnc2)s1
InChIKey: NQVNWLWVULSZAV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): NC1CC1c1cccnc1
InChIKey: XPAHGXXAYUSFKN-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 134.18, ALogP 0.9, HBA 2, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): NCC1CCC(c2cccnc2)O1
InChIKey: BZSFZSCNTDEVRV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 178.24, ALogP 1.26, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): BrCC1CCC(c2cccnc2)O1
InChIKey: BUVIXGCPOSSJGD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 242.12, ALogP 2.7, HBA 2, HBD 0, PSA 22.12, QED 0.74
Compound (SMILES): COC(=O)c1cncc(-c2cscc2C)c1
InChIKey: AGKAVIDMERROTI-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 233.29, ALogP 2.91, HBA 4, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): Cc1ccsc1/C=C/c1cccnc1
InChIKey: OWIXERJHXZGVDY-SNAWJCMRSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 201.29, ALogP 3.62, HBA 2, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): Cc1cnc(N)c(-c2sccc2C)c1
InChIKey: USJFLUNIKPCFEW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 204.3, ALogP 3.01, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): C#Cc1cncc(-c2ccsc2)c1
InChIKey: JBRHGXKSWGGKIS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 185.25, ALogP 2.79, HBA 2, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): CCC1CCC(c2cccnc2)O1
InChIKey: XFIDGUOGLGHFOD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 177.25, ALogP 2.71, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Cc1ccsc1C#Cc1cccnc1
InChIKey: GKXFMVMVFTYRCV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 199.28, ALogP 2.85, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C1=CC[C@@H](c2cccnc2)NC1
InChIKey: SOPPBXUYQGUQHE-JTQLQIEISA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 160.22, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.63
Compound (SMILES): NCCCc1ccc(-c2cccnc2)o1
InChIKey: FAYRIGOYKPXXDF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 202.26, ALogP 2.23, HBA 3, HBD 1, PSA 52.05, QED 0.83
Compound (SMILES): c1cc(-c2cncc(-c3ccsc3)c2)cs1
InChIKey: WERDKKVDUXSBMP-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 243.36, ALogP 4.54, HBA 3, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): Cc1cc(-c2sccc2C)cnc1C
InChIKey: UNVUWRGIOSBGGB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 203.31, ALogP 3.74, HBA 2, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): Cc1cnc(N)c(-c2ccsc2)c1
InChIKey: BKDPAVGNAWGUSB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 190.27, ALogP 2.7, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): Cc1cncc([C@@H]2CCC[N+]2(C)[O-])c1
InChIKey: SSOPKRVBQDAWGW-AMGKYWFPSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 192.26, ALogP 2.17, HBA 2, HBD 0, PSA 35.95, QED 0.5
Compound (SMILES): C(#Cc1ccsc1)c1cccnc1
InChIKey: QRHNHSPBPRWQMN-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 185.25, ALogP 2.54, HBA 2, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): OCC1CCC(c2cccnc2)O1
InChIKey: HNEIPUYKEZMSCP-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 179.22, ALogP 1.29, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): Cc1cscc1-c1cncc(CO)c1
InChIKey: DNKINAMFLKYGFV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 205.28, ALogP 2.61, HBA 3, HBD 1, PSA 33.12, QED 0.82
Compound (SMILES): NCCCC(Cc1cn(C2CCCCC2)cn1)C(=O)O
InChIKey: FNFACZYHQHRMSK-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 279.38, ALogP 2.37, HBA 4, HBD 2, PSA 81.14, QED 0.8
Compound (SMILES): C[C@H]1CC[C@H](n2cnc(CC(CCCN)C(=O)O)c2)CC1
InChIKey: AEHFUSPLVGWEEP-FFAOXRCVSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 293.41, ALogP 2.62, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): CC[C@H]1CC[C@H](n2cnc(CC(CCCN)C(=O)O)c2)CC1
InChIKey: FDZCUYWSKODDEJ-AHJVLWBFSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 307.44, ALogP 3.01, HBA 4, HBD 2, PSA 81.14, QED 0.77
Compound (SMILES): CCC1CC(n2cnc(CC(CCCN)C(=O)O)c2)C1
InChIKey: NAMYEQZWSGWUPW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 279.38, ALogP 2.23, HBA 4, HBD 2, PSA 81.14, QED 0.76
Compound (SMILES): CC1CC(n2cnc(CC(CCCN)C(=O)O)c2)C1
InChIKey: RVVSJGCFVKMYPN-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 265.36, ALogP 1.84, HBA 4, HBD 2, PSA 81.14, QED 0.79
Compound (SMILES): NCCCC(Cc1cn([C@@H]2C[C@H]3C[C@H]3C2)cn1)C(=O)O
InChIKey: ZZLRTOGULJOLII-NPORBRKHSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 277.37, ALogP 1.84, HBA 4, HBD 2, PSA 81.14, QED 0.8
Compound (SMILES): NCCCC(Cc1cn([C@H]2CC[C@H](O)CC2)cn1)C(=O)O
InChIKey: CEXOYROFZTUKIF-RCWADLFESA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 295.38, ALogP 1.34, HBA 5, HBD 3, PSA 101.37, QED 0.7
Compound (SMILES): CC1(O)CCC(n2cnc(CC(CCCN)C(=O)O)c2)CC1
InChIKey: GESSUOCTJXXJDY-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 309.41, ALogP 1.73, HBA 5, HBD 3, PSA 101.37, QED 0.71
Compound (SMILES): CC1CCCC(n2cnc(CC(CCCN)C(=O)O)c2)C1
InChIKey: RUGXMJXNVBQNEE-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 293.41, ALogP 2.62, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): NCCCC(Cc1cn(C2CCCCCC2)cn1)C(=O)O
InChIKey: MHKMIQNCAHVRCX-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 293.41, ALogP 2.76, HBA 4, HBD 2, PSA 81.14, QED 0.76
Compound (SMILES): NCCCC(Cc1cn([C@@H]2CC3CCC2C3)cn1)C(=O)O
InChIKey: MSFPTFZXHMPOFF-CDKPOMLUSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 291.39, ALogP 2.23, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): NCCCC(Cc1cn([C@H]2CC3CCC2C3)cn1)C(=O)O
InChIKey: MSFPTFZXHMPOFF-WOFVOEOOSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 291.39, ALogP 2.23, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): NCCCC(Cc1cn(C2C3CC4CC(C3)CC2C4)cn1)C(=O)O
InChIKey: WSBZOSHMXZRDKY-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.46, ALogP 2.86, HBA 4, HBD 2, PSA 81.14, QED 0.8
Compound (SMILES): NCCCC(Cc1cn([C@H]2CC[C@H](Oc3ccccc3)CC2)cn1)C(=O)O
InChIKey: ZALSOORDNKVPOI-WTXWRMNVSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.48, ALogP 3.43, HBA 5, HBD 2, PSA 90.37, QED 0.7
Compound (SMILES): C[C@H]1CC[C@H](n2cnc(C[C@@H](CCCN)C(=O)O)c2)CC1
InChIKey: AEHFUSPLVGWEEP-UMVBOHGHSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 293.41, ALogP 2.62, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): C[C@H]1CC[C@H](n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1
InChIKey: AEHFUSPLVGWEEP-YDHLFZDLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 293.41, ALogP 2.62, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): C[C@H]1CC[C@H](n2cnc(CC(OCCN)C(=O)O)c2)CC1
InChIKey: MYFSJRVPQSXHMT-LTXMZBCZSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 295.38, ALogP 1.61, HBA 5, HBD 2, PSA 90.37, QED 0.8
Compound (SMILES): C[C@H](CN)OC(Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O
InChIKey: SXFRUTCVXKOOAP-TVAMOIRASA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 309.41, ALogP 1.99, HBA 5, HBD 2, PSA 90.37, QED 0.8
Compound (SMILES): Cn1c2c(c3ccc(N4CCN(CCc5ccccc5)CC4=O)cc31)C1CCC(C2)N1
InChIKey: JXBCIEBMTZBYLB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.55, ALogP 3.42, HBA 4, HBD 1, PSA 40.51, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CC3CCC5N3)c(=O)c2)cn1
InChIKey: LJHHXJOXVGZINW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 396.49, ALogP 4.05, HBA 5, HBD 1, PSA 51.85, QED 0.56
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)C1CCC(C2)N1
InChIKey: NAYVWRUHNOMLBF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 450.46, ALogP 4.76, HBA 5, HBD 1, PSA 51.85, QED 0.48
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)C1CCC(C2)N1
InChIKey: LUSVSXJLMUNVPR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.49, ALogP 4.67, HBA 6, HBD 1, PSA 61.08, QED 0.46
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)C1CCC(C2)N1
InChIKey: MSSDMKJGEPOJRU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.49, ALogP 3.65, HBA 6, HBD 1, PSA 61.08, QED 0.56
Compound (SMILES): CN1C2CCC1c1c(n(C)c3nc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2
InChIKey: MOSVKKKFWWALMP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.52, ALogP 3.99, HBA 6, HBD 0, PSA 52.29, QED 0.5
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)C1CCC(C2)N1
InChIKey: IWAXJAXOICJNEI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 431.47, ALogP 3.19, HBA 7, HBD 1, PSA 73.97, QED 0.54
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)nc31)C1CCC(C2)N1
InChIKey: JSKSHENVZVESEE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.45, ALogP 4.15, HBA 6, HBD 1, PSA 64.74, QED 0.5
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)nc31)C1CCC(C2)N1
InChIKey: ANPVUPBHIBDWBO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 448.47, ALogP 3.93, HBA 6, HBD 1, PSA 61.08, QED 0.51
Compound (SMILES): Cn1c2c(c3ccc(N4CCN(CCc5ccc(Cl)cc5)CC4=O)nc31)C1CCC(C2)N1
InChIKey: TXRGJNZIXYRKON-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 449.99, ALogP 3.47, HBA 5, HBD 1, PSA 53.4, QED 0.66
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)C1CCC(C2)N1
InChIKey: AQXAZJWIECLKLQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.93, ALogP 4.44, HBA 6, HBD 1, PSA 61.08, QED 0.48
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5Cl)cc4=O)nc31)C1CCC(C2)N1
InChIKey: XIQLUZUSNRGLCE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.38, ALogP 4.96, HBA 6, HBD 1, PSA 61.08, QED 0.45
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)C1CCC(C2)N1
InChIKey: WWBGSJBKKOBYAB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 450.46, ALogP 4.76, HBA 5, HBD 1, PSA 51.85, QED 0.48
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)O)c(C)c1Cl
InChIKey: WCPPKHNLYHIGTP-YVEFUNNKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.82, ALogP 4.78, HBA 5, HBD 2, PSA 75.54, QED 0.63
Compound (SMILES): [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(OC)cc3)o2)[C@H](C)O)c(C)c1Cl
InChIKey: RPASYCIZOPLFLH-KPZWWZAWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.85, ALogP 4.79, HBA 6, HBD 2, PSA 84.77, QED 0.58