lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3O[11CH3])cc2)n1
InChIKey: DMJIVIUKEVILJD-JVVVGQRLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Binding affinity to PDE10A in rat striatum homogenate
Measurement: Kd = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)NCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OGSZMOJCYQHDHJ-CMXLWBGLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1104.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: NPDMNWCGOHFTJB-LOIKTUNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1061.34
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: DNGAQDLWAVCQDT-FKORFEHVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1047.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UZFXPGAWQKTJHP-TZPCGENMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 1055.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XDFXJKZVRYQHKT-XLIKFSOKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 717.89, ALogP -0.23, HBA 9, HBD 6, PSA 220.34, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: KOURYIDJSKRTIQ-COFPHXSQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1457.73
Compound (SMILES): Cc1cc(N)nc(CCc2cccc([C@@H](N)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HPGDXHOKQNTRIC-FQEVSTJZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 361.49, ALogP 3.29, HBA 5, HBD 3, PSA 103.84, QED 0.62
Compound (SMILES): Cc1cc(N)nc(CCc2cccc([C@H](N)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HPGDXHOKQNTRIC-HXUWFJFHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 361.49, ALogP 3.29, HBA 5, HBD 3, PSA 103.84, QED 0.62
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(C(O)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: UYRPOLYEPACPCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.48, ALogP 3.32, HBA 5, HBD 3, PSA 98.05, QED 0.62
Compound (SMILES): Cc1ccnc(CCc2cccc([C@@H](N)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: NRRPWROZZNIOKD-NRFANRHFSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 346.48, ALogP 3.7, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1ccnc(CCc2cccc([C@H](N)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: NRRPWROZZNIOKD-OAQYLSRUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 346.48, ALogP 3.7, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(C(CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: ZFHITWHLDPDYFG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.52, ALogP 3.33, HBA 5, HBD 3, PSA 103.84, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(C(CN)Cc3cc(C)cc(N)n3)n2)c1
InChIKey: HDTLSUGSWFASAI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 376.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.73, QED 0.58
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(C(CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HKLFDCGBVFYQPQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.73, QED 0.58
Compound (SMILES): Cc1cc(N)nc(CCc2cncc([C@@H](CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HKLFDCGBVFYQPQ-QGZVFWFLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 376.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.73, QED 0.58
Compound (SMILES): Cc1cc(N)nc(CCc2cncc([C@H](CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HKLFDCGBVFYQPQ-KRWDZBQOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 376.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.73, QED 0.58
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)nccn23)cc(OC)c1OC
InChIKey: XUVQDOKJUZEZAL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 370.41, ALogP 2.26, HBA 8, HBD 0, PSA 70.35, QED 0.68
Compound (SMILES): COCCn1cc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: AYDUTYVLGUMPSM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.4, ALogP 1.38, HBA 8, HBD 0, PSA 69.71, QED 0.7
Compound (SMILES): COCCn1cc(-c2cnc3c(N4CCOCC4)nccn23)cn1
InChIKey: BKZYWKFEJFIZRM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.38, ALogP 1.08, HBA 8, HBD 0, PSA 69.71, QED 0.7
Compound (SMILES): CCc1nc2c(N3CCOCC3)nccn2c1-c1cnn(CCOC)c1
InChIKey: YSZAZYDOEHSRTH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 356.43, ALogP 1.64, HBA 8, HBD 0, PSA 69.71, QED 0.67
Compound (SMILES): COCCn1cc(-c2c(C3CC3)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: VKEPVDVGTWOJEG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 368.44, ALogP 1.95, HBA 8, HBD 0, PSA 69.71, QED 0.66
Compound (SMILES): COCCn1cc(-c2c(C#N)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: IJGYQMOIFMTHDI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 353.39, ALogP 0.95, HBA 9, HBD 0, PSA 93.5, QED 0.67
Compound (SMILES): COCCn1cc(-c2c(C(F)(F)F)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: MSSQPCDVJOLFKO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 396.37, ALogP 2.09, HBA 8, HBD 0, PSA 69.71, QED 0.66
Compound (SMILES): COCCn1cc(-c2c(OC)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: SKVLFPMGCCPWDX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 358.4, ALogP 1.08, HBA 9, HBD 0, PSA 78.94, QED 0.65
Compound (SMILES): CCn1cc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: CLDKOZVMQWYODH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 312.38, ALogP 1.76, HBA 7, HBD 0, PSA 60.48, QED 0.74
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(CC2CC2)c1
InChIKey: ZWANELLPCYSXBD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 338.42, ALogP 2.15, HBA 7, HBD 0, PSA 60.48, QED 0.73
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(C(C)C)c1
InChIKey: FYLIMPYGCWVQRT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 326.4, ALogP 2.32, HBA 7, HBD 0, PSA 60.48, QED 0.74
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(CC(C)C)c1
InChIKey: SHZBBHMGMXJFNW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 340.43, ALogP 2.39, HBA 7, HBD 0, PSA 60.48, QED 0.73
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(CC(F)(F)F)c1
InChIKey: WGEADVUGDMYSLY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 366.35, ALogP 2.3, HBA 7, HBD 0, PSA 60.48, QED 0.71
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(CCF)c1
InChIKey: OVQSQHMHFMCJMZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 330.37, ALogP 1.71, HBA 7, HBD 0, PSA 60.48, QED 0.73
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(Cc2ccccc2Cl)c1
InChIKey: LKMNLYWDROYDRE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 408.89, ALogP 3.44, HBA 7, HBD 0, PSA 60.48, QED 0.52
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(Cc2ccncc2)c1
InChIKey: MYGDMTAGMBHPNC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 375.44, ALogP 2.18, HBA 8, HBD 0, PSA 73.37, QED 0.54
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(Cc2ccc3ccccc3n2)c1
InChIKey: XAIHQMIYPOPALA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 425.5, ALogP 3.33, HBA 8, HBD 0, PSA 73.37, QED 0.44
Compound (SMILES): CO[C@@H](C)Cn1cc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: DPAWKOUFAHFNNS-ZDUSSCGKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.43, ALogP 1.77, HBA 8, HBD 0, PSA 69.71, QED 0.69
Compound (SMILES): COC(C)(C)Cn1cc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: SYTZFRYNXQMEJE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 370.46, ALogP 2.16, HBA 8, HBD 0, PSA 69.71, QED 0.69
Compound (SMILES): COCCn1cc(-c2c(C)nc3c(N4CCCC4)nccn23)cn1
InChIKey: VNOFVPBHUHMJDF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.4, ALogP 2.15, HBA 7, HBD 0, PSA 60.48, QED 0.72
Compound (SMILES): COCCn1cc(-c2c(C)nc3c(-c4ccncc4)nccn23)cn1
InChIKey: HDVKGIAMDVJSMG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 334.38, ALogP 2.61, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COCCn1cc(-c2c(C)nc3c(-c4cccnc4)nccn23)cn1
InChIKey: XVHQZQFXRZSDJT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected Sf9 cells using [3H]cAMP as substrate after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 334.38, ALogP 2.61, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: PUQWEBBQCAJHCT-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 432.5, ALogP 3.98, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): O=C1C(Nc2ccc(Br)cc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIKey: CXZJXXYQZVFJLC-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 483.34, ALogP 4.13, HBA 5, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): COCCNC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: DLVAURKTIXGSLJ-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.43, ALogP 1.49, HBA 6, HBD 2, PSA 101.57, QED 0.7
Compound (SMILES): O=C1C(NC2CCCC2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIKey: GRHVPIGVENWBAD-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.47, ALogP 2.79, HBA 5, HBD 2, PSA 92.34, QED 0.81
Compound (SMILES): O=C1C(NCc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIKey: UQPSJGLVHXNDQT-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.47, ALogP 3.05, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(Oc2ccccc2)C(=O)c2ccccc21
InChIKey: LRMGISMPWYDSRK-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.43, ALogP 3.33, HBA 5, HBD 1, PSA 89.54, QED 0.7
Compound (SMILES): Cc1cc(C)cc(OC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: MAEHTFMPYKHJTM-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 433.49, ALogP 3.95, HBA 5, HBD 1, PSA 89.54, QED 0.66
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(Oc2ccc(Br)cc2)C(=O)c2ccccc21
InChIKey: OHPAOVUZWWPJQZ-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 484.33, ALogP 4.1, HBA 5, HBD 1, PSA 89.54, QED 0.59
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccccc2Cl)C(=O)c2ccccc21
InChIKey: WKLKDFIRBHFUJM-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.88, ALogP 4.11, HBA 4, HBD 1, PSA 80.31, QED 0.68
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(c2cccc(Cl)c2)C(=O)c2ccccc21
InChIKey: NRHACZGPXZPONW-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 423.88, ALogP 4.11, HBA 4, HBD 1, PSA 80.31, QED 0.68
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: KBLCRHCFVIRBPN-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 423.88, ALogP 4.11, HBA 4, HBD 1, PSA 80.31, QED 0.68
Compound (SMILES): O=Cc1cccc(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: KYZQKAZHMXGKHG-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 417.44, ALogP 3.27, HBA 5, HBD 1, PSA 97.38, QED 0.64
Compound (SMILES): O=Cc1ccc(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: LXWDHJPJQFDCMS-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 417.44, ALogP 3.27, HBA 5, HBD 1, PSA 97.38, QED 0.64
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccco2)C(=O)c2ccccc21
InChIKey: PETBJPQASDPFFP-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 379.39, ALogP 3.05, HBA 5, HBD 1, PSA 93.45, QED 0.75
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccoc2)C(=O)c2ccccc21
InChIKey: INMDWVVNTDJSNE-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.39, ALogP 3.05, HBA 5, HBD 1, PSA 93.45, QED 0.75
Compound (SMILES): O=Cc1cccc(C2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: ZTEIZCADYUWIPX-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 3.72, HBA 4, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): O=C(NC1=C(c2ccoc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: RICQZTPPHHRVDM-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 343.34, ALogP 3.5, HBA 4, HBD 1, PSA 76.38, QED 0.79
Compound (SMILES): O=Cc1cccc(C2=C(NC(=O)Cc3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: OIUKEQUFFGMNTE-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 395.41, ALogP 3.65, HBA 4, HBD 1, PSA 80.31, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)NC1=C(c2ccoc2)C(=O)c2ccccc2C1=O
InChIKey: JBEKRZUBRSOROT-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 357.37, ALogP 3.43, HBA 4, HBD 1, PSA 76.38, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIKey: FBACNXSXVMOKGW-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 477.5, ALogP 3.89, HBA 7, HBD 2, PSA 135.48, QED 0.41
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIKey: CITBTKLNVRMCSK-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.5, ALogP 3.89, HBA 7, HBD 2, PSA 135.48, QED 0.41
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3C2=O)c1
InChIKey: VYYIPBKPMZDSHQ-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.5, ALogP 3.89, HBA 7, HBD 2, PSA 135.48, QED 0.41
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(cccc3[N+](=O)[O-])C2=O)c1
InChIKey: KETGPIPAOWUXRV-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.5, ALogP 3.89, HBA 7, HBD 2, PSA 135.48, QED 0.41
Compound (SMILES): O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2c1cccc2[N+](=O)[O-]
InChIKey: JDIMGRPZJITPCE-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.44, ALogP 3.28, HBA 7, HBD 2, PSA 135.48, QED 0.44
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3cccc(N)c3C2=O)c1
InChIKey: PYROYKMLMOAWKC-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 447.52, ALogP 3.57, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccc(N)cc3C2=O)c1
InChIKey: XCFGAHYRVDBNGI-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.52, ALogP 3.57, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3cc(N)ccc3C2=O)c1
InChIKey: ARKVONJYFHCBAV-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 447.52, ALogP 3.57, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(N)cccc3C2=O)c1
InChIKey: BOXBWUSFXFNAAI-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 447.52, ALogP 3.57, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): Nc1cccc2c1C(=O)C(NS(=O)(=O)c1ccccc1)=C(Nc1ccccc1)C2=O
InChIKey: LODIBHGDJZXGQX-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.46, ALogP 2.95, HBA 6, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): Cc1cc(C)cc(NC2=C(N(C)S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: XLJVKTMGPXLBLZ-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human NAT1 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 446.53, ALogP 4.33, HBA 5, HBD 1, PSA 83.55, QED 0.63
Compound (SMILES): CC[C@](O)([C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5)C(C)(C)C
InChIKey: GGVDQPNQFCSAQQ-DKMGXXMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IUSZCRDELGBLII-JTTXIWGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 487.64, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: QYHVPWDIPSDDCT-QDVRVZIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: EC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 473.61, ALogP 4.35, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CC[C@@](O)(c1ccccc1)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: GFFDOSHSNIMJQO-JGSIVOCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 501.67, ALogP 4.91, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: QYHVPWDIPSDDCT-RNOORVPFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 473.61, ALogP 4.35, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KLULJLHFQXPFIW-QDVRVZIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: EC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 471.6, ALogP 4.13, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): O=C1/C(=C/c2ccc(Cc3ccccc3)cc2)Oc2ccccc21
InChIKey: ORODHDJZKYRCLS-QNGOZBTKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase pre-incubated for 30 mins before MeO-Suc-Ala-Ala-Pro-Val-AMC substrate addition by fluorometric assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 312.37, ALogP 4.89, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): O=C1/C(=C/c2ccc(Nc3ccccc3)cc2)Oc2ccccc21
InChIKey: NVGASNSFVUVFMU-ZHZULCJRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase pre-incubated for 30 mins before MeO-Suc-Ala-Ala-Pro-Val-AMC substrate addition by fluorometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.36, ALogP 5.05, HBA 3, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccc(NCc3ccccc3)cc2)Oc2ccccc21
InChIKey: DCFFAFGQWVFPTB-STZFKDTASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase pre-incubated for 30 mins before MeO-Suc-Ala-Ala-Pro-Val-AMC substrate addition by fluorometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.38, ALogP 4.91, HBA 3, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Cc1ccc(Oc2ccc(/C=C3\Oc4ccccc4C3=O)cc2)cc1
InChIKey: FWMRRBRHTQWKJL-STZFKDTASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase pre-incubated for 30 mins before MeO-Suc-Ala-Ala-Pro-Val-AMC substrate addition by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 5.4, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): O=C1/C(=C/c2ccc(Oc3ccc(Cl)cc3)cc2)Oc2ccccc21
InChIKey: ONNIREQQWIIWFA-MOSHPQCFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase pre-incubated for 30 mins before MeO-Suc-Ala-Ala-Pro-Val-AMC substrate addition by fluorometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.79, ALogP 5.75, HBA 3, HBD 0, PSA 35.53, QED 0.57
Compound (SMILES): O=C1/C(=C/c2cccc(-c3ccc(Cl)cc3)c2)Oc2ccccc21
InChIKey: KHFAYLHAZODNKZ-MOSHPQCFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase pre-incubated for 30 mins before MeO-Suc-Ala-Ala-Pro-Val-AMC substrate addition by fluorometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.79, ALogP 5.62, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): O=Cc1ccc(-c2cccc(/C=C3\Oc4ccccc4C3=O)c2)cc1
InChIKey: HGFRWVVCIZHYJE-BKUYFWCQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase pre-incubated for 30 mins before MeO-Suc-Ala-Ala-Pro-Val-AMC substrate addition by fluorometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 326.35, ALogP 4.78, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): O=C1/C(=C/c2cccc(Cc3ccccc3)c2)Oc2ccccc21
InChIKey: MAZQVFPYPZZDSX-QNGOZBTKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase pre-incubated for 30 mins before MeO-Suc-Ala-Ala-Pro-Val-AMC substrate addition by fluorometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 312.37, ALogP 4.89, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): O=C1/C(=C/c2ccc(Oc3ccc(Cl)cc3)cc2)Oc2cc(O)ccc21
InChIKey: LZEZUROCJRHNQU-JAIQZWGSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase pre-incubated for 30 mins before MeO-Suc-Ala-Ala-Pro-Val-AMC substrate addition by fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.78, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): c1cncc(OCC2CNCCN2c2nc3ccccc3o2)c1
InChIKey: OIZPYIZBDYGMNM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 310.36, ALogP 2.08, HBA 6, HBD 1, PSA 63.42, QED 0.8
Compound (SMILES): COc1ccc2nc(N3CCNCC3COc3cccnc3)oc2c1.Cl
InChIKey: ZAHDDPWFQKORRU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 340.38, ALogP 2.09, HBA 7, HBD 1, PSA 72.65, QED 0.76
Compound (SMILES): COc1ccc2oc(N3CCNCC3COc3cccnc3)nc2c1.Cl
InChIKey: YDVQGFNVBVHWPW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 340.38, ALogP 2.09, HBA 7, HBD 1, PSA 72.65, QED 0.76
Compound (SMILES): Brc1ccc2oc(N3CCNCC3COc3cccnc3)nc2c1.Cl
InChIKey: DQNDQNJPABVUOS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 389.25, ALogP 2.84, HBA 6, HBD 1, PSA 63.42, QED 0.74
Compound (SMILES): Brc1ccc2oc(N3CCNC[C@@H]3COc3cccnc3)nc2c1.Cl
InChIKey: DQNDQNJPABVUOS-BTQNPOSSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 389.25, ALogP 2.84, HBA 6, HBD 1, PSA 63.42, QED 0.74
Compound (SMILES): Brc1ccc2oc(N3CCNC[C@H]3COc3cccnc3)nc2c1.Cl
InChIKey: DQNDQNJPABVUOS-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 389.25, ALogP 2.84, HBA 6, HBD 1, PSA 63.42, QED 0.74
Compound (SMILES): Cl.c1cncc(OCC2CNCCN2c2nc3ncccc3o2)c1
InChIKey: ZWCUBSOPHPGVRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 311.35, ALogP 1.48, HBA 7, HBD 1, PSA 76.31, QED 0.78
Compound (SMILES): Cl.c1cncc(OC[C@H]2CNCCN2c2nc3ncccc3o2)c1
InChIKey: ZWCUBSOPHPGVRD-UTONKHPSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 311.35, ALogP 1.48, HBA 7, HBD 1, PSA 76.31, QED 0.78
Compound (SMILES): Cl.c1cncc(OC[C@@H]2CNCCN2c2nc3ncccc3o2)c1
InChIKey: ZWCUBSOPHPGVRD-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.35, ALogP 1.48, HBA 7, HBD 1, PSA 76.31, QED 0.78
Compound (SMILES): c1cncc(OCC2CNCCN2c2nc3ccccc3s2)c1
InChIKey: YCCSQHDGXCCVDQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 326.43, ALogP 2.55, HBA 6, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): COc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1.Cl
InChIKey: WVUAJTKMQULXHI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.45, ALogP 2.56, HBA 7, HBD 1, PSA 59.51, QED 0.76
Compound (SMILES): COc1ccc2nc(N3CCNC[C@@H]3COc3cccnc3)sc2c1.Cl
InChIKey: WVUAJTKMQULXHI-BTQNPOSSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 356.45, ALogP 2.56, HBA 7, HBD 1, PSA 59.51, QED 0.76
Compound (SMILES): COc1ccc2nc(N3CCNC[C@H]3COc3cccnc3)sc2c1.Cl
InChIKey: WVUAJTKMQULXHI-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 356.45, ALogP 2.56, HBA 7, HBD 1, PSA 59.51, QED 0.76
Compound (SMILES): COc1ccc2sc(N3CCNCC3COc3cccnc3)nc2c1.Cl
InChIKey: DYDJROUHZYVTHQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 356.45, ALogP 2.56, HBA 7, HBD 1, PSA 59.51, QED 0.76
Compound (SMILES): Cc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1.Cl
InChIKey: IYVVRAHSEBBYFV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 340.45, ALogP 2.86, HBA 6, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): Clc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIKey: QXUMUVOKKODEOL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.87, ALogP 3.2, HBA 6, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): Cl.FC(F)(F)Oc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIKey: YILYDZUQQKUUFK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.42, ALogP 3.45, HBA 7, HBD 1, PSA 59.51, QED 0.7
Compound (SMILES): Cl.FC(F)(F)c1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIKey: YWMKQBCXYCJZEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 394.42, ALogP 3.57, HBA 6, HBD 1, PSA 50.28, QED 0.73