lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(F)o1)N1CC2CNCC(C2)C1
InChIKey: YTKDGWHLDZNCMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1cc(F)co1)N1CC2CNCC(C2)C1
InChIKey: OWGROKMAKCBXPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1occc1F)N1CC2CNCC(C2)C1
InChIKey: ZAVZYZZLAYQHQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)o1)N1CC2CNCC(C2)C1
InChIKey: AFIZEQKQIKDZQH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1cc(Cl)co1)N1CC2CNCC(C2)C1
InChIKey: UBBGAHHMACAFKM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1occc1Cl)N1CC2CNCC(C2)C1
InChIKey: WYTGRFGLIURWGC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1ccc(Br)o1)N1CC2CNCC(C2)C1
InChIKey: NEWJHZNVOKNDPN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): O=C(c1cc(Br)co1)N1CC2CNCC(C2)C1
InChIKey: YLTFIHQASWBABS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): O=C(c1occc1Br)N1CC2CNCC(C2)C1
InChIKey: MTYYINDDZCLHDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): N#Cc1ccoc1C(=O)N1CC2CNCC(C2)C1
InChIKey: FUTCURITYYGPTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC(C3)C2)o1
InChIKey: ORHMDEPRGDBBCN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 234.3, ALogP 1.27, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccoc1)N1CC2CNCC2C1
InChIKey: KIUXROKMRBBOBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
InChIKey: AGMOFKKOVMRGAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4B receptor expressed in HEK293 cells assessed as increase in cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 433.52, ALogP 2.41, HBA 5, HBD 2, PSA 82.11, QED 0.76
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
InChIKey: SOPZQKVIRRZVRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4E receptor expressed in HEK293 cells assessed as increase in cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 448.54, ALogP 2.33, HBA 7, HBD 2, PSA 88.73, QED 0.73
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
InChIKey: JZWXMCPARMXZQV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 341.41, ALogP 3.64, HBA 3, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CC5)sc4c3)c2)ccc1Cl
InChIKey: RBQZSTHTHNKFHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 451.93, ALogP 6, HBA 5, HBD 1, PSA 68.53, QED 0.39
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ZZANZGQVTYIQHJ-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 605.18, ALogP 7.46, HBA 5, HBD 1, PSA 54.82, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-BDTNDASRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor extracted from CHO cell membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins by liquid scintillation spectrometric analysis
Measurement: EC50 = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1
InChIKey: QMMOUPNLBRDPCF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.48, ALogP 4.25, HBA 6, HBD 2, PSA 98.72, QED 0.44
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: RBDDOEXDQAPTRT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.48, ALogP 3.99, HBA 6, HBD 2, PSA 98.72, QED 0.45
Compound (SMILES): Nc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: GMGPXHZXUDDIDY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 < 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 499.37, ALogP 4.76, HBA 6, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): Nc1ncccc1-c1nc2cc(C3CCCC3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: NSAYDSOCAFUODA-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (1 to 479) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.6, ALogP 5.65, HBA 6, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CC(=O)Nc5ccccc5)cc4)c3n2)c1
InChIKey: HELQJUWSTQCERT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.63, ALogP 5.87, HBA 7, HBD 3, PSA 127.82, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CC(=O)Nc5cccc(F)c5)cc4)c3n2)c1
InChIKey: XZDBUFJDOOKECF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt 1 in human A2780 cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 571.62, ALogP 6.01, HBA 7, HBD 3, PSA 127.82, QED 0.22
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1
InChIKey: ZGLFXQWORRZAMQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.56, ALogP 5.31, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3ccccc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: GBDIQLKYOXQPND-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (1 to 479) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.57, ALogP 5.66, HBA 6, HBD 2, PSA 98.72, QED 0.31
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3cccnc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: WVQVQQXBOHNXQR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.56, ALogP 5.06, HBA 7, HBD 2, PSA 111.61, QED 0.33
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: CUYYDAXVKOOZIZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 497.56, ALogP 5.06, HBA 7, HBD 2, PSA 111.61, QED 0.33
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3cccnc3)cnc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1
InChIKey: UPHGVXCHTAFIFV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 515.55, ALogP 5.2, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5ccccc5)cc4)c3n2)c1
InChIKey: ODXGZMFSEOVGAX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 553.63, ALogP 5.62, HBA 7, HBD 3, PSA 127.82, QED 0.24
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: AOMCLUHHIWNPGC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 5.66, HBA 6, HBD 2, PSA 98.72, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c1
InChIKey: WFDHLKUQFQCHKF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 571.62, ALogP 5.76, HBA 7, HBD 3, PSA 127.82, QED 0.22
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1
InChIKey: BGRFUXZINUEIPZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 515.55, ALogP 5.2, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: NGJKWXIPEUHCJA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Binding affinity to PDE9A2 catalytic domain (181 to 506 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1
InChIKey: QOQWGXFCUOWNQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 352.79, ALogP 3.04, HBA 6, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: AZBCGDLXFUVTPO-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nAChR
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.84
Compound (SMILES): OCCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: MCKKZFLYGFKKCU-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nAChR in rat brain
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 303.36, ALogP 1.79, HBA 6, HBD 2, PSA 80.41, QED 0.81
Compound (SMILES): CN1CCC[C@H]1COc1cncc(-c2cc(CCO)no2)c1
InChIKey: CEVPPNAINXEGSH-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nAChR
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 303.36, ALogP 1.74, HBA 6, HBD 1, PSA 71.62, QED 0.88
Compound (SMILES): COCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OQLGGCKCIDDCBN-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nAChR
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.34, ALogP 1.67, HBA 6, HBD 1, PSA 69.41, QED 0.84
Compound (SMILES): FC(F)CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: MDQRTKPORXDJTI-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nAChR
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 60.18, QED 0.85
Compound (SMILES): FCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: KZXHYOKRCVIUQQ-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nAChR
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 291.33, ALogP 2.38, HBA 5, HBD 1, PSA 60.18, QED 0.85
Compound (SMILES): c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCN1
InChIKey: BSDAIAUGUUFZOR-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nAChR
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.42, ALogP 1.35, HBA 7, HBD 1, PSA 72.65, QED 0.81
Compound (SMILES): c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCCN1
InChIKey: OLOFNTFJYWPNBX-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nAChR
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 358.44, ALogP 1.74, HBA 7, HBD 1, PSA 72.65, QED 0.81
Compound (SMILES): CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: RBLSIFSCIAMBSU-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nAChR
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 346.39, ALogP 1.77, HBA 7, HBD 2, PSA 98.51, QED 0.75
Compound (SMILES): CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: WYJACLVBUWRJLU-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nAChR in rat brain
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 360.41, ALogP 2.16, HBA 7, HBD 2, PSA 98.51, QED 0.74
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1
InChIKey: DORPIZJGSLWDIY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Binding affinity to Schistosoma mansoni His-tagged HDAC8 expressed in Escherichia coli BL21 (DE3) cells by ITC method
Measurement: Kd = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 326.38, ALogP 2.81, HBA 6, HBD 2, PSA 80.04, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: QPOURHROVVCOHC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2 by radiometric kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.61, ALogP 5.18, HBA 8, HBD 2, PSA 74.14, QED 0.4
Compound (SMILES): N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIKey: KRNAOFGYEFKHPB-ANJVHQHFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 using 3-cyano-7-ethoxycoumarine as substrate after 45 mins by fluorescence assay
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 534.57, ALogP 4.49, HBA 7, HBD 2, PSA 119.13, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChIKey: JRWROCIMSDXGOZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubated for 1 hr followed CCL25 addition by FLIPR assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 444.94, ALogP 4.3, HBA 4, HBD 1, PSA 90.18, QED 0.36
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N4CCC(C(=O)O)CC4)cc3)cnc2n1
InChIKey: BRALFIYXTYQKRH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed by NADPH oxidation measured by spectrophotometric method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 422.45, ALogP 1.13, HBA 9, HBD 4, PSA 173.24, QED 0.47
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: PTLJUNIICOHEHE-JTSKRJEESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.5, ALogP 2.54, HBA 7, HBD 2, PSA 109, QED 0.64
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2Cl)n1
InChIKey: JDIZUWGLJSYCHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 387.23, ALogP 3.69, HBA 6, HBD 1, PSA 77.11, QED 0.58
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cc(Cl)ccc2Cl)n1
InChIKey: NNGCTIVKZKXWGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 402.25, ALogP 3.27, HBA 7, HBD 2, PSA 103.13, QED 0.55
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)N(C)[C@@H](CCN(C)C)C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIKey: LDWAKTDSZSERFS-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.15, ALogP 5.52, HBA 5, HBD 2, PSA 107.02, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: ATULJSMRIAVHMJ-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nAChR
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 394.43, ALogP 3.27, HBA 7, HBD 2, PSA 98.51, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: RQPNQHQLEYYZLR-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nAChR in rat brain
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 408.46, ALogP 3.66, HBA 7, HBD 2, PSA 98.51, QED 0.59
Compound (SMILES): CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: ZDKWIWBHZBARRN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nAChR
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 259.31, ALogP 2.04, HBA 5, HBD 1, PSA 60.18, QED 0.89
Compound (SMILES): FC(F)(F)CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: PUCADISPXQCOJH-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nAChR
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 327.31, ALogP 2.97, HBA 5, HBD 1, PSA 60.18, QED 0.88
Compound (SMILES): CCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@@H]43)c2)on1
InChIKey: BOKKWNSMWLUXRI-NZVBXONLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nAChR
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 285.35, ALogP 2.29, HBA 5, HBD 1, PSA 60.18, QED 0.91
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@@H]43)c2)on1
InChIKey: LSVKCPQHAJJUHD-NZVBXONLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nAChR
Measurement: Ki = 6433 nM (pChEMBL 5.190000057220459)
Descriptors: MW 301.35, ALogP 1.26, HBA 6, HBD 2, PSA 80.41, QED 0.84
Compound (SMILES): C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: IWXUVYOOUMLUTQ-CZUORRHYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Mus musculus
UniProt: O70628
Assay: Inhibition of mouse PDE9A expressed in recombinant CHO cells coexpressing soluble guanylate cyclase incubated for 6 mins by [3H]-cGMP scintillation proximity assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.47, ALogP 1.5, HBA 8, HBD 1, PSA 101.82, QED 0.71
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: FJIIZNKTKISOBM-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity P2X1 receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation pre-incubated for 30 mins before ADP stimulation by aggregometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.57, ALogP 4.6, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ccc32)cc1NC1CCN(C)CC1
InChIKey: ZPUAIXYROPYWKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT
Measurement: Ki = 1942 nM (pChEMBL 5.710000038146973)
Descriptors: MW 447.99, ALogP 4.35, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1
InChIKey: XRDVQWJPAZZLKN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenergic alpha1B receptor
Measurement: Ki = 3791 nM (pChEMBL 5.420000076293945)
Descriptors: MW 448.98, ALogP 3.75, HBA 7, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Cc1ccc2c(n1)SCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: BBYVQBNYXZIDGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant full length CA6 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 358.45, ALogP 2.5, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2cccnc2SC3)cc1
InChIKey: HLIMRHGQWNYSKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant full length CA6 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 8055 nM (pChEMBL 5.090000152587891)
Descriptors: MW 344.42, ALogP 2.19, HBA 6, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(C(F)(F)F)cc2SC3)cc1
InChIKey: UIWAHXLXRURYJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant full length CA6 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 411.43, ALogP 3.81, HBA 5, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(Cl)cc2SC3)cc1
InChIKey: OEZYKWLLDKHTRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant full length CA6 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 377.88, ALogP 3.45, HBA 5, HBD 1, PSA 77.98, QED 0.74
Compound (SMILES): COc1ccc2c(c1)SCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: DMXTVXWEGNJBRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant full length CA6 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 7116 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.46, ALogP 2.8, HBA 6, HBD 1, PSA 87.21, QED 0.76
Compound (SMILES): FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
InChIKey: BQAVZGJJQFJSMW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of wild-type human mGlu2 receptor expressed in CHO-K1 cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins by scintillation counting method
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 400.45, ALogP 5.08, HBA 4, HBD 0, PSA 33.43, QED 0.61
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
InChIKey: TXZPMHLMPKIUGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MOLM-14 cells harboring FLT3-ITD mutant assessed as decrease in metabolic activity measured after 72 hrs by MTT assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 347.4, ALogP 2.47, HBA 4, HBD 2, PSA 87.74, QED 0.89
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC(C2)C1
InChIKey: OWGALOIRPXUFMD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 231.3, ALogP 0.76, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(c1ccc(Cl)o1)N1CC2CNCC2C1
InChIKey: GTUIQNHJSXQMKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(Br)o1)N1CC2CNCC2C1
InChIKey: GGPRUUQFBUCJMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1occc1Br)N1CC2CNCC2C1
InChIKey: CRCWSASAEVRBQR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIKey: VGHRMGBKIWAGMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 220.27, ALogP 0.88, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): Cc1ccoc1C(=O)N1CC2CNCC2C1
InChIKey: XCORZZYKCQYSQJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 220.27, ALogP 0.88, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1ccoc1)N1CC2CNCC2C1
InChIKey: KIUXROKMRBBOBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
InChIKey: AGMOFKKOVMRGAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4E receptor expressed in HEK293 cells assessed as increase in cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 433.52, ALogP 2.41, HBA 5, HBD 2, PSA 82.11, QED 0.76