lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(c2ccc(CSc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: SWGXYEDZLLHJJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 425.55, ALogP 6.65, HBA 4, HBD 0, PSA 31.23, QED 0.34
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZJNJPYFFMXVAGY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional Uptake Assay (rDAT): Quantification of dopamine uptake was performed using synaptosomes isolated in a 0.32 M sucrose buffer from a male Wistar rat striatum. The uptake of radiolabelled dopamine by synaptosomes (20 ug of proteins/point) was allowed by incubating them for 15 minutes at 37° C. in the presence of test compounds and [3H]-dopamine (0.1 uCi/point). The experiment was performed in a deep well. Synaptosomes and [3H]-dopamine were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated for 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation, the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate free [3H]-dopamine. The radioactivity associated to the synaptosomes retained onto the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CNC(C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: WISXSHNMYCUZHH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 267.42, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: inhibition of IGF-1R
Measurement: IC50 = 51.62 nM (pChEMBL 7.289999961853027)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIKey: IQIKXZMPPBEWAD-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.41, ALogP 4.57, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Nc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: QVWIVWPIJUYRRF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZJNJPYFFMXVAGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Functional Uptake Assay (rSERT): Quantification of 5-HT uptake was performed using synaptosomes isolated in a 0.32M sucrose buffer from a male Wistar rat cortex. The uptake of radiolabelled 5-HT by synaptosomes (100 ug of proteins/point) was allowed by incubating them in a well for 15 min at 37° C. in presence of test compounds and [3H]5-hydroxytryptamine (serotonin; 0.1 uCi/point). Synaptosomes and [3H]serotonin were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated during 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate the free [3H]serotonin. The radioactivity associated to the synaptosomes retained on the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CNC(C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: WISXSHNMYCUZHH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Functional Uptake Assay (rSERT): Quantification of 5-HT uptake was performed using synaptosomes isolated in a 0.32M sucrose buffer from a male Wistar rat cortex. The uptake of radiolabelled 5-HT by synaptosomes (100 ug of proteins/point) was allowed by incubating them in a well for 15 min at 37° C. in presence of test compounds and [3H]5-hydroxytryptamine (serotonin; 0.1 uCi/point). Synaptosomes and [3H]serotonin were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated during 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate the free [3H]serotonin. The radioactivity associated to the synaptosomes retained on the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 267.42, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): Nc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: QVWIVWPIJUYRRF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZJNJPYFFMXVAGY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional Uptake Assay (rDAT): Quantification of dopamine uptake was performed using synaptosomes isolated in a 0.32 M sucrose buffer from a male Wistar rat striatum. The uptake of radiolabelled dopamine by synaptosomes (20 ug of proteins/point) was allowed by incubating them for 15 minutes at 37° C. in the presence of test compounds and [3H]-dopamine (0.1 uCi/point). The experiment was performed in a deep well. Synaptosomes and [3H]-dopamine were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated for 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation, the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate free [3H]-dopamine. The radioactivity associated to the synaptosomes retained onto the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CNC(C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: WISXSHNMYCUZHH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional Uptake Assay (rDAT): Quantification of dopamine uptake was performed using synaptosomes isolated in a 0.32 M sucrose buffer from a male Wistar rat striatum. The uptake of radiolabelled dopamine by synaptosomes (20 ug of proteins/point) was allowed by incubating them for 15 minutes at 37° C. in the presence of test compounds and [3H]-dopamine (0.1 uCi/point). The experiment was performed in a deep well. Synaptosomes and [3H]-dopamine were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated for 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation, the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate free [3H]-dopamine. The radioactivity associated to the synaptosomes retained onto the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 267.42, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as [33P]gamma-ATP incorporation into substrate after 40 mins by scintillation counting
Measurement: IC50 = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): Nc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: QVWIVWPIJUYRRF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZJNJPYFFMXVAGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Functional Uptake Assay (rSERT): Quantification of 5-HT uptake was performed using synaptosomes isolated in a 0.32M sucrose buffer from a male Wistar rat cortex. The uptake of radiolabelled 5-HT by synaptosomes (100 ug of proteins/point) was allowed by incubating them in a well for 15 min at 37° C. in presence of test compounds and [3H]5-hydroxytryptamine (serotonin; 0.1 uCi/point). Synaptosomes and [3H]serotonin were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated during 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate the free [3H]serotonin. The radioactivity associated to the synaptosomes retained on the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: inhibition of PLK1
Measurement: IC50 = 167.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): Nc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: QVWIVWPIJUYRRF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZJNJPYFFMXVAGY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional Uptake Assay (rDAT): Quantification of dopamine uptake was performed using synaptosomes isolated in a 0.32 M sucrose buffer from a male Wistar rat striatum. The uptake of radiolabelled dopamine by synaptosomes (20 ug of proteins/point) was allowed by incubating them for 15 minutes at 37° C. in the presence of test compounds and [3H]-dopamine (0.1 uCi/point). The experiment was performed in a deep well. Synaptosomes and [3H]-dopamine were prepared in a Krebs buffer pH 7.4 containing 25 mM NaHCO3, 11 mM glucose and 50 uM ascorbic acid. This incubation buffer was oxygenated for 5 minutes before incubation. Basal control was incubated for 15 minutes at 4° C. in order to avoid any uptake. Following this incubation, the uptake was stopped by filtration through a unifilter 96-wells GFB Packard plate washed with Krebs buffer containing 25 mM NaHCO3 in order to eliminate free [3H]-dopamine. The radioactivity associated to the synaptosomes retained onto the unifilter corresponding to the uptake was then measured with a microplate scintillation counter (Topcount, Packard) using a scintillation fluid.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET
Measurement: IC50 = 193.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: inhibition of RON
Measurement: IC50 = 277.1 nM (pChEMBL 6.559999942779541)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: inhibition of JNK1a1 at 10 uM
Measurement: IC50 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: inhibition of mTOR
Measurement: IC50 = 3018 nM (pChEMBL 5.519999980926514)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: inhibition of JNK3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2c3c(sc21)CCCC3)C(=O)O
InChIKey: XUGDTWLLDWSJQZ-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat GluK3 expressed in Sf9 cells
Measurement: Ki = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 309.35, ALogP 0.04, HBA 6, HBD 3, PSA 118.18, QED 0.74
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2ccsc21)C(=O)O
InChIKey: MEJFUKWFAQPACJ-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat GluK3 expressed in Sf9 cells
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 255.25, ALogP -0.84, HBA 6, HBD 3, PSA 118.18, QED 0.66
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2ccsc2C(=O)O)c(=O)c2sccc21)C(=O)O
InChIKey: ASIMEDXKJYQTKT-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat GluK3 expressed in Sf9 cells
Measurement: Ki = 53750 nM (pChEMBL 4.269999980926514)
Descriptors: MW 395.42, ALogP 0.44, HBA 9, HBD 3, PSA 144.62, QED 0.55
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2ccsc2P(=O)(O)O)c(=O)c2cscc21)C(=O)O
InChIKey: JUVRVJPSHJZNDD-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat GluK1 expressed in Sf9 cells
Measurement: Ki = 15090 nM (pChEMBL 4.820000171661377)
Descriptors: MW 431.39, ALogP -0.45, HBA 9, HBD 4, PSA 164.85, QED 0.38
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2ccsc2P(=O)(O)O)c(=O)c2sccc21)C(=O)O
InChIKey: DICLJHKQCKLIAC-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat GluK1 expressed in Sf9 cells
Measurement: Ki = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 431.39, ALogP -0.45, HBA 9, HBD 4, PSA 164.85, QED 0.38
Compound (SMILES): N#CCc1c[nH]c2ccccc12
InChIKey: DMCPFOBLJMLSNX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 156.19, ALogP 2.23, HBA 1, HBD 1, PSA 39.58, QED 0.68
Compound (SMILES): N#CCCc1c[nH]c2ccccc12
InChIKey: QZBSQJAILQLCJF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 170.21, ALogP 2.62, HBA 1, HBD 1, PSA 39.58, QED 0.74
Compound (SMILES): c1ccc2c(-c3nnn[nH]3)c[nH]c2c1
InChIKey: GFGUGAXVWPVZFQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 185.19, ALogP 1.35, HBA 3, HBD 2, PSA 70.25, QED 0.6
Compound (SMILES): c1ccc2c(Cc3nnn[nH]3)c[nH]c2c1
InChIKey: MJTYMRKMNLLKEA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 199.22, ALogP 1.27, HBA 3, HBD 2, PSA 70.25, QED 0.65
Compound (SMILES): c1ccc2c(CCc3nnn[nH]3)c[nH]c2c1
InChIKey: IMXAYMFKAFGJBH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 213.24, ALogP 1.47, HBA 3, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): c1c[nH]c(SCCc2c[nH]c3ccccc23)c1
InChIKey: AIAWOYMIYLQRCW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 242.35, ALogP 3.83, HBA 1, HBD 2, PSA 31.58, QED 0.67
Compound (SMILES): Cn1cc(C[C@H](N)C=O)c2ccccc21
InChIKey: MMCPNMLMIUXUEP-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.26, ALogP 1.25, HBA 3, HBD 1, PSA 48.02, QED 0.76
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 174.99
Compound (SMILES): CC(N)(CCCCB(O)O)C(=O)O
InChIKey: VJCNFQNUKLFMMR-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 189.02
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C(F)F
InChIKey: QIYCLWKKKPVZJC-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Binding affinity to human arginase 1 using L-arginine as substrate by surface plasmon resonance assay
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 225
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: OQEBMASMRJFLDH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 358.53, ALogP 6.89, HBA 4, HBD 0, PSA 55.99, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: XMGKTPPBIULHGK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 330.47, ALogP 6.11, HBA 4, HBD 0, PSA 55.99, QED 0.33
Compound (SMILES): CCCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: ZISOEDFMAVZYAD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 274.36, ALogP 4.55, HBA 4, HBD 0, PSA 55.99, QED 0.5
Compound (SMILES): CCCCCCC(=O)c1nc2ncccc2o1
InChIKey: KSPSKZGQBVOZTI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 232.28, ALogP 3.38, HBA 4, HBD 0, PSA 55.99, QED 0.57
Compound (SMILES): CCCCCC(=O)c1nc2ncccc2o1
InChIKey: WMXFCLKQEVMEKL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 218.26, ALogP 2.99, HBA 4, HBD 0, PSA 55.99, QED 0.57
Compound (SMILES): CC(=O)c1nc2ncccc2o1
InChIKey: KVJFUHZFUWUQMV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.15, ALogP 1.43, HBA 4, HBD 0, PSA 55.99, QED 0.59
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cscn2)o1
InChIKey: NBEGRTRDFGFEDW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 340.45, ALogP 5.17, HBA 5, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1
InChIKey: DJSUPRWHPDGARL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human FAAH
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 411.53, ALogP 3.32, HBA 5, HBD 1, PSA 78.43, QED 0.67
Compound (SMILES): Cn1c(-c2ccccn2)nc(-c2ccc(S(C)(=O)=O)nc2)c1Sc1ccc(Cl)cc1
InChIKey: MAOVRCZSRGERCM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 456.98, ALogP 4.75, HBA 7, HBD 0, PSA 77.74, QED 0.43
Compound (SMILES): CCOc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1Cl
InChIKey: MOEQPDYTFQLEOK-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human FAAH
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 369.85, ALogP 4.34, HBA 5, HBD 2, PSA 67.27, QED 0.65
Compound (SMILES): CCn1ccc2cc(-c3ccc4oc(N5Cc6ccccc6C5)nc4c3)ccc21
InChIKey: JRHOETSWOCHDIA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human FAAH
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 379.46, ALogP 5.99, HBA 4, HBD 0, PSA 34.2, QED 0.39
Compound (SMILES): CC(C)(O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIKey: DBZMCSVIITXLCC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.92, ALogP 5.97, HBA 6, HBD 1, PSA 72.04, QED 0.41
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: XWZRPSUOPDVIFG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.48, ALogP 5.84, HBA 5, HBD 0, PSA 81.91, QED 0.36
Compound (SMILES): O=C(N1CCN(c2cccc(C(F)(F)F)c2)CC1)n1nnc2ccc(-c3ccc(Cl)cc3)nc21
InChIKey: GQZISVAEKVEVFV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.89, ALogP 4.96, HBA 6, HBD 0, PSA 67.15, QED 0.4
Compound (SMILES): CN(CCCCCl)C(=O)n1cnc(-c2ccccc2)c1
InChIKey: ULOIHJOBJLPNOI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 291.78, ALogP 3.47, HBA 3, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(C(=O)n3nnc4ccc(N5CCCC5)nc43)CC2)cc1
InChIKey: MGKOJBWLIJFIBJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.48, ALogP 2.23, HBA 8, HBD 0, PSA 79.62, QED 0.66
Compound (SMILES): O=C(N1CCC(Oc2ccc(OCc3cccc(F)c3)cc2)CC1)n1ccnc1
InChIKey: OREWKFOJIMJAPN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 395.43, ALogP 4.11, HBA 5, HBD 0, PSA 56.59, QED 0.65
Compound (SMILES): Cn1c(CO)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIKey: LFMDHVADHJHPEN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.76, ALogP 3.35, HBA 3, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): Cn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIKey: IFTJNHCJDRPDTQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.77, ALogP 3.32, HBA 3, HBD 1, PSA 48.02, QED 0.79
Compound (SMILES): Cl.Cn1c(CCN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIKey: UXIKTYLUYCUOOW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 312.8, ALogP 3.36, HBA 3, HBD 1, PSA 48.02, QED 0.81
Compound (SMILES): Cn1c(N)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIKey: KYWYNOWXJCMYSF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.75, ALogP 3.44, HBA 3, HBD 1, PSA 48.02, QED 0.74
Compound (SMILES): CNCc1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1CC(C)C
InChIKey: RYIMNSZKUQYVMS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.88, ALogP 4.7, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): CC(C)Cn1c(CN(C)C)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIKey: IXYIZMSSLYCESC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.91, ALogP 5.04, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): CCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIKey: RUISLPRFZCDNNT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 312.8, ALogP 3.8, HBA 3, HBD 1, PSA 48.02, QED 0.8
Compound (SMILES): CCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIKey: HYTRUJPRWGLOBZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 1, PSA 48.02, QED 0.78
Compound (SMILES): CCCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIKey: VUEXKJSRWVARLI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 340.85, ALogP 4.58, HBA 3, HBD 1, PSA 48.02, QED 0.74
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIKey: QHJZLAPCYMEMFC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.85, ALogP 4.44, HBA 3, HBD 1, PSA 48.02, QED 0.76
Compound (SMILES): CCCCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIKey: TWMKFGSUBGDNIH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.88, ALogP 4.97, HBA 3, HBD 1, PSA 48.02, QED 0.64
Compound (SMILES): CC(C)(C)Cn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIKey: NSYTZQQJJMAJAT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 354.88, ALogP 4.83, HBA 3, HBD 1, PSA 48.02, QED 0.73
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-IKJKNFHUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)C(=O)Nc1ccccc1
InChIKey: FTWUXYZHDFCGSV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 240.26, ALogP 2.26, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): O=C(Sc1ccccc1)C(=O)Sc1ccccc1
InChIKey: DXJDWUINGZAXHY-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.37, ALogP 3.62, HBA 4, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(Oc1ccccc1)C(=O)Oc1ccccc1
InChIKey: ULOZDEVJRTYKFE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 242.23, ALogP 2.2, HBA 4, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)C(=O)Cc1ccccc1
InChIKey: XKBQRCUXXCGCMC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 238.29, ALogP 2.61, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): O=C(C(=O)C(Br)c1ccccc1)C(Br)c1ccccc1
InChIKey: WZJCXRWEUWNMAM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 396.08, ALogP 4.4, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)C(=O)C(Br)c1ccccc1
InChIKey: KQHRIMHWYMGKFO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 317.18, ALogP 3.5, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCC(=O)C(=O)CC
InChIKey: KVFQMAZOBTXCAZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 114.14, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): CCCC(=O)C(=O)CCC
InChIKey: XYZAPOXYXNIBEU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 142.2, ALogP 1.72, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CCCCC(=O)C(=O)CCCC
InChIKey: JWBLHPVQAOSXRF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 170.25, ALogP 2.51, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CCCCCC(=O)C(=O)CCCCC
InChIKey: HGPCKXFCLDLIFH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 198.31, ALogP 3.29, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): CCCCCCC(=O)C(=O)CCCCCC
InChIKey: ZSKKAJLPNIHYRI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 226.36, ALogP 4.07, HBA 2, HBD 0, PSA 34.14, QED 0.39
Compound (SMILES): CCCCCCCC(=O)C(=O)CCCCCCC
InChIKey: CWRWTVQQOXCDEU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 254.41, ALogP 4.85, HBA 2, HBD 0, PSA 34.14, QED 0.35
Compound (SMILES): CCCCCCCCC(=O)C(=O)CCCCCCCC
InChIKey: YSDLVQIOIXINJC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 282.47, ALogP 5.63, HBA 2, HBD 0, PSA 34.14, QED 0.29
Compound (SMILES): CCC(=O)C(=O)c1ccccc1
InChIKey: PIRWSGXNBGFLEA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 162.19, ALogP 1.85, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): CCCC(=O)C(=O)c1ccccc1
InChIKey: PPUJONYIVOFJLM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 176.21, ALogP 2.24, HBA 2, HBD 0, PSA 34.14, QED 0.52
Compound (SMILES): CCCCC(=O)C(=O)c1ccccc1
InChIKey: SFNCJWNDARNDSM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 190.24, ALogP 2.63, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): CCCCCC(=O)C(=O)c1ccccc1
InChIKey: BEBNXVWFUWXUIB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 204.27, ALogP 3.02, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): CCCCCCC(=O)C(=O)c1ccccc1
InChIKey: NWTOGXOYOXREQL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 218.3, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.4
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(=O)O)ccc2c1=O.Cl
InChIKey: DBVWQHGZWKVRRS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 350.42, ALogP 3.48, HBA 4, HBD 2, PSA 85.32, QED 0.74
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(N)=O)ccc2c1=O.Cl
InChIKey: CKXIKLPAAUCJFU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 349.43, ALogP 2.88, HBA 4, HBD 2, PSA 91.11, QED 0.74