lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: NMWIJNGJMPMFQG-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.58, ALogP 4.87, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)nc1
InChIKey: NUUMMLYSKRRLTQ-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 511.63, ALogP 4.27, HBA 8, HBD 2, PSA 106.73, QED 0.34
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc3ccccc3[nH]2)c[nH]1
InChIKey: LCRLPZUQHUDMCT-HWKANZROSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Inhibition of human Kv1.4 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 281.32, ALogP 1.92, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc3cc(F)ccc3[nH]2)c[nH]1
InChIKey: HFMHYLCYABPWMX-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Inhibition of human Kv1.4 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 299.31, ALogP 2.06, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): O=C1c2cccc3ccn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: IYUQYZMILCFRJI-MRXNPFEDSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.39, ALogP 2.19, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): O=C1c2cccc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: MBYAMJFNDALRJQ-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.37, ALogP 1.59, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(F)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: WLINCFBAKQHMPZ-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.36, ALogP 1.73, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(Cl)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: JBVRKZZSTULWTO-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.82, ALogP 2.24, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): COc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1
InChIKey: XDJFTOOYWJXAAZ-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.4, ALogP 1.59, HBA 5, HBD 0, PSA 50.6, QED 0.84
Compound (SMILES): O=C1c2cccc3[nH]c(=O)n(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: UWHBCOHEASCLEA-CQSZACIVSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.37, ALogP 0.88, HBA 4, HBD 1, PSA 61.34, QED 0.85
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CQNCHLJHIGRPDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin-B (unknown origin) by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: VCUXVXLUOHDHKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin-B (unknown origin) by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.81, ALogP 2.61, HBA 7, HBD 2, PSA 117.01, QED 0.74
Compound (SMILES): COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCc2ccc(Br)cc2)c1
InChIKey: NXPQSFVKBBHKOK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 21430 nM (pChEMBL 4.670000076293945)
Descriptors: MW 511.44, ALogP 5.21, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)cc1
InChIKey: NWEHEPXTNMPJSH-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 2.92, HBA 4, HBD 2, PSA 88.71, QED 0.86
Compound (SMILES): CSc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)ccc1C#N
InChIKey: NMLYRXXREIIYKN-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.54, ALogP 3.64, HBA 5, HBD 2, PSA 88.71, QED 0.72
Compound (SMILES): CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)ccc2C1=O
InChIKey: OWXGOHWYUAIZNU-UNMCSNQZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K (unknown origin)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.5, ALogP 2.63, HBA 4, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CCN3)cc2)cc1
InChIKey: ZBEHEQLBNJJNRN-ACRUOGEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K (unknown origin)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.44, ALogP 1.89, HBA 5, HBD 3, PSA 108.94, QED 0.74
Compound (SMILES): CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H](O)CCN4)cc3)ccc2C1=O
InChIKey: XXVWENSFIHCLPM-ONTIZHBOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.5, ALogP 1.6, HBA 5, HBD 3, PSA 105.46, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)cc1
InChIKey: NNUFRZJZOXVZIT-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 2.28, HBA 5, HBD 2, PSA 111.93, QED 0.83
Compound (SMILES): CN1Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCOCC4)cc3)cc2C1=O
InChIKey: ALYPEORYGVOPDI-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.5, ALogP 2, HBA 5, HBD 2, PSA 108.45, QED 0.77
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), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
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), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
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), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
Measurement: Ki > 100000 nM (pChEMBL 4)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
Measurement: Ki > 100000 nM (pChEMBL 4)
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), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
Measurement: Ki = 17916 nM (pChEMBL 4.75)
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), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
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), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
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), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 1.08, HBA 8, HBD 0, PSA 69.71, QED 0.7
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: PUQWEBBQCAJHCT-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P50293
Assay: Inhibition of Syrian hamster NAT2 assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 432.5, ALogP 3.98, HBA 5, HBD 2, PSA 92.34, QED 0.64
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-N/OFQ from human nociceptin opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
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), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
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: 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 = 4.54 nM (pChEMBL 8.34000015258789)
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: 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 = 8.9 nM (pChEMBL 8.050000190734863)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu 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 = 1.55 nM (pChEMBL 8.8100004196167)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.6, ALogP 4.13, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): Cl.c1cncc(OC[C@H]2CNCCN2c2nc3ncccc3o2)c1
InChIKey: ZWCUBSOPHPGVRD-UTONKHPSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell voltage clamp assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 311.35, ALogP 1.48, HBA 7, HBD 1, PSA 76.31, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCNC[C@@H]2COc2cccnc2)cc1.Cl
InChIKey: GYVJDAOHVCIKJN-XFULWGLBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.4, ALogP 1.97, HBA 5, HBD 2, PSA 75.72, QED 0.87
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc(-n3nccn3)c2)n1
InChIKey: NTTIWAXCPUSMSY-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti IgM-stimulated human Ramos cells assessed as BLNK phosphorylation by cellular assay
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 417.48, ALogP 2.32, HBA 9, HBD 4, PSA 139.43, QED 0.39
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: JZLUCFJMWJDRIK-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 389.46, ALogP 3.22, HBA 6, HBD 5, PSA 124.51, QED 0.36
Compound (SMILES): Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4nc[nH]c(=O)c34)cccc12
InChIKey: ZTMATBOBWAXBCV-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.49, ALogP 3.53, HBA 6, HBD 5, PSA 124.51, QED 0.35
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3c(Cl)c[nH]c23)n1
InChIKey: KDXHNAAPPFDXHV-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 423.91, ALogP 3.88, HBA 6, HBD 5, PSA 124.51, QED 0.34
Compound (SMILES): Cn1ccc2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4nc[nH]c(=O)c34)c21
InChIKey: ZOWLYZDDVZVMPV-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.24, HBA 7, HBD 4, PSA 113.65, QED 0.42
Compound (SMILES): CC[C@@](O)(c1ccccc1)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: GVBLCFZJLSNDQD-JGSIVOCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 499.65, ALogP 4.69, HBA 5, HBD 2, PSA 62.16, QED 0.56
Compound (SMILES): CC[C@](O)([C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5)C(C)(C)C
InChIKey: DCOQKCYIWZVJMA-DKMGXXMGSA-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 = 314 nM (pChEMBL 6.5)
Descriptors: MW 479.66, ALogP 4.58, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1cccs1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ZVZIAWYLQBHCMQ-HETHIKCESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-N/OFQ from recombinant nociceptin opioid receptor (unknown origin) expressed in HEK cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 493.67, ALogP 4.59, HBA 6, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)c1ccncc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: XEBPZHOPFBWRJR-GVOMISRNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-N/OFQ from recombinant nociceptin opioid receptor (unknown origin) expressed in HEK cells
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 488.63, ALogP 3.92, HBA 6, HBD 2, PSA 75.05, QED 0.66
Compound (SMILES): CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1
InChIKey: ISNBJLXHBBZKSL-UHFFFAOYSA-N
Target: Trehalose-binding lipoprotein LpqY (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGU9
Assay: Binding affinity to RED-NHS labelled Mycobacterium tuberculosis LpqY expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 10 mins by Microscale thermophoresis analysis
Measurement: Kd = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.43, ALogP 3.5, HBA 7, HBD 2, PSA 97.39, QED 0.73
Compound (SMILES): CN1c2ccc(OCc3ccccc3)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: NKKITZOSLYEBJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 409.49, ALogP 4.89, HBA 3, HBD 1, PSA 48.57, QED 0.52
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: HKHKOTPYNYYBTG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.6, ALogP 5.73, HBA 4, HBD 2, PSA 60.6, QED 0.45
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN([C@H]2CC[C@@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-CYFREDJKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor transfected in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN([C@@H]2CC[C@@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-YADARESESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor transfected in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCC1C(=O)N(C2CCN([C@H]3CC[C@@H]4CCCc5cccc3c54)CC2)c2ccccc21
InChIKey: VPIVGIRSGLBSJH-LIVGCHIRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor transfected in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.59, ALogP 5.95, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCC1C(=O)N(C2CCN([C@@H]3CC[C@@H]4CCCc5cccc3c54)CC2)c2ccccc21
InChIKey: VPIVGIRSGLBSJH-CDGYUGKQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor transfected in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.59, ALogP 5.95, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCCc4ccccc43)CC2)c2ccccc21
InChIKey: AJLIYNOOTFOYSN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor transfected in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.53, ALogP 5.07, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCc4ccccc4C3)CC2)c2ccccc21
InChIKey: PEUSKIKGDTWFQX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor transfected in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 374.53, ALogP 4.55, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCC1C(=O)N(C2CCN(Cc3cccc4[nH]ccc34)CC2)c2ccccc21
InChIKey: IHHKRBWQSBPVHH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor transfected in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 373.5, ALogP 4.67, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): CCC1C(=O)N(C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: HXLPOWDEWXIQLU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor transfected in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 123.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 438.62, ALogP 6.21, HBA 2, HBD 0, PSA 23.55, QED 0.44
Compound (SMILES): CCC1C(=O)N(C2CCN(C(C)CC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: GUACBINATKIUOJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 6.6, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): CCC1C(=O)N(C2CCN(CCCc3ccccc3)CC2)c2ccccc21
InChIKey: DXLZFZXCXBEHHP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor transfected in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 362.52, ALogP 4.62, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCC1C(=O)N(C2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: GFNNCQAQIGNTNV-DHZHZOJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.5, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCC1C(=O)N(C2CCN(CCCCc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIKey: ATGGZTWGPMWHPU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 6.68, HBA 2, HBD 0, PSA 23.55, QED 0.36
Compound (SMILES): Nc1ncnc2ccc(-c3ccnc(F)c3)nc12
InChIKey: CLODUYRNZMIONW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human 6His-TEV-SHM-MAP4K4(2 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 241.23, ALogP 1.81, HBA 5, HBD 1, PSA 77.58, QED 0.66
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3[nH]ccc23)n1
InChIKey: JBBNRIFQSNWZOK-XJKSGUPXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 389.46, ALogP 3.22, HBA 6, HBD 5, PSA 124.51, QED 0.36
Compound (SMILES): N[C@H]1COCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: LZAOAQYGUGHFQO-QWHCGFSZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 391.44, ALogP 2.07, HBA 7, HBD 5, PSA 133.74, QED 0.36
Compound (SMILES): C[C@H](N)CNc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: GVRXIDPSFXZQGC-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 349.4, ALogP 2.3, HBA 6, HBD 5, PSA 124.51, QED 0.38
Compound (SMILES): O=c1[nH]cnc2cc(N[C@@H]3CCCNC3)nc(Nc3cccc4cc[nH]c34)c12
InChIKey: SYCNFZSLURHSBO-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 375.44, ALogP 2.71, HBA 6, HBD 5, PSA 110.52, QED 0.38
Compound (SMILES): Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4nc[nH]c(=O)c34)cccc12
InChIKey: WCSCGZHKZNEMNJ-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 405.46, ALogP 2.38, HBA 7, HBD 5, PSA 133.74, QED 0.35
Compound (SMILES): Cc1nc2cc(N[C@@H]3CCCC[C@@H]3N)nc(Nc3cccc4c(C)c[nH]c34)c2c(=O)[nH]1
InChIKey: PVBNHEXAZQJRCD-JKSUJKDBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 3.84, HBA 6, HBD 5, PSA 124.51, QED 0.34
Compound (SMILES): Cn1cc2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4cc[nH]c(=O)c34)cccc2n1
InChIKey: UILXYBOXAAJRAE-WMLDXEAASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.46, ALogP 2.08, HBA 8, HBD 4, PSA 122.88, QED 0.41
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2cc[nH]c(=O)c2c(Nc2cccc3c(Cl)c[nH]c23)n1
InChIKey: DNNZXXBLUGPLSI-JKSUJKDBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 422.92, ALogP 4.48, HBA 5, HBD 5, PSA 111.62, QED 0.33
Compound (SMILES): N[C@H]1COCC[C@H]1Nc1cc2cc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: VPFQXVNSENBLHV-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.45, ALogP 2.68, HBA 6, HBD 5, PSA 120.85, QED 0.37
Compound (SMILES): Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4cc[nH]c(=O)c34)cccc12
InChIKey: LJRBXGZFMWMQNY-DLBZAZTESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.5, ALogP 4.14, HBA 5, HBD 5, PSA 111.62, QED 0.35
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: BPECKLWRCAONGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 454.66, ALogP 5.41, HBA 5, HBD 1, PSA 42.96, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN(C)C)cc1)NCC2
InChIKey: BYRLMUHGBXCVOH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 426.6, ALogP 4.63, HBA 5, HBD 1, PSA 42.96, QED 0.5
Compound (SMILES): CCCN(CCC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: QRPYZNBZKALWQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.71, ALogP 6.19, HBA 5, HBD 1, PSA 42.96, QED 0.29
Compound (SMILES): CCCCN(CCCC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: FQFUKTCPJFQACE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 510.76, ALogP 6.97, HBA 5, HBD 1, PSA 42.96, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCC3C)cc1)NCC2
InChIKey: AGSNRWKROFLBLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 466.67, ALogP 5.56, HBA 5, HBD 1, PSA 42.96, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCCC3C)cc1)NCC2
InChIKey: FINWRTHNMLWWST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 480.69, ALogP 5.95, HBA 5, HBD 1, PSA 42.96, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCCC3)cc1)NCC2
InChIKey: XIKIQDHFFVIHEZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 466.67, ALogP 5.56, HBA 5, HBD 1, PSA 42.96, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCC3)cc1)NCC2
InChIKey: QSASVTHZZTZXAN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 452.64, ALogP 5.17, HBA 5, HBD 1, PSA 42.96, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(O)CC3)cc1)NCC2
InChIKey: SWHJODKSCKXUAX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 23730 nM (pChEMBL 4.619999885559082)
Descriptors: MW 482.67, ALogP 4.53, HBA 6, HBD 2, PSA 63.19, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCOCC3)cc1)NCC2
InChIKey: CGEXLUGJCRHUDI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10590 nM (pChEMBL 4.96999979019165)
Descriptors: MW 468.64, ALogP 4.4, HBA 6, HBD 1, PSA 52.19, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(O)(Cc4ccccc4)CC3)cc1)NCC2
InChIKey: MQRDMBHMFXHDQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 572.79, ALogP 6.14, HBA 6, HBD 2, PSA 63.19, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCN(c4ccccc4)CC3)cc1)NCC2
InChIKey: MJOOYKDRCXTTQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 543.75, ALogP 5.89, HBA 6, HBD 1, PSA 46.2, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCN(Cc4ccccc4)CC3)cc1)NCC2
InChIKey: IRDZLYUVTZHASS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 21710 nM (pChEMBL 4.659999847412109)
Descriptors: MW 557.78, ALogP 5.89, HBA 6, HBD 1, PSA 46.2, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(c4ccccc4)CC3)cc1)NCC2
InChIKey: ZZODKRWBFJJHGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 542.76, ALogP 6.95, HBA 5, HBD 1, PSA 42.96, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3cccnc32)c1)NO
InChIKey: OXPJGPURVBXIAP-VOTSOKGWSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) by fluorescence assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 343.36, ALogP 1.79, HBA 6, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: JCIBBNGOHWXOKG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 540.93, ALogP 4.83, HBA 8, HBD 0, PSA 87.08, QED 0.32
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: GIQNFCNDIZCJAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor assessed as inhibition of 5-HT-induced cAMP level treated for 10 mins prior to 5-HT challenge for 30 mins by homogeneous time-resolved fluorescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.47, ALogP 3.16, HBA 4, HBD 1, PSA 48.47, QED 0.77