lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)cc1
InChIKey: RBJQAHIBEYFAAG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 549.68, ALogP 5.75, HBA 6, HBD 3, PSA 100.1, QED 0.23
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: CMWCUAWBNRSCEK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549.68, ALogP 5.71, HBA 6, HBD 2, PSA 91.31, QED 0.27
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)cc1
InChIKey: DWMNINPORGJSKR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 549.68, ALogP 5.75, HBA 6, HBD 3, PSA 100.1, QED 0.23
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: FKLCPPPITVKULK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 549.68, ALogP 5.71, HBA 6, HBD 2, PSA 91.31, QED 0.27
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(C(=O)NCCN4CCOCC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: YIHZVWLMRQCELC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 578.68, ALogP 4.82, HBA 7, HBD 4, PSA 129.2, QED 0.2
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(C(=O)NCCCN4CCN(C)CC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: OPSVHJZYWJYWSU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 605.75, ALogP 5.12, HBA 7, HBD 4, PSA 123.21, QED 0.16
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(C(=O)NCCN4CCN(C)CC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: PCWVNRZWJPOOHP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 591.72, ALogP 4.73, HBA 7, HBD 4, PSA 123.21, QED 0.2
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(CN(C)C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: BTQCPHBDUJMLMF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 479.59, ALogP 5.82, HBA 5, HBD 3, PSA 90.87, QED 0.27
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2n[nH]c3c2CCC3)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: BOFHHPZKLSDUAX-XMMPIXPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 567.9, ALogP 7.62, HBA 4, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2cn[nH]c2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: XQRZVIKHJWAVPW-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 527.84, ALogP 7.13, HBA 4, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): Cc1n[nH]cc1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: WBWAIAQQPSJRLP-HSZRJFAPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): Cc1n[nH]c(C)c1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: ASISOGRWKOFTRC-HSZRJFAPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 555.89, ALogP 7.75, HBA 4, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(OC)c(OC)c2)C1
InChIKey: DNWDRRNPHSEMMW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C1
InChIKey: SJQXTZQXFXMIQD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.46, ALogP 2.74, HBA 5, HBD 2, PSA 53.06, QED 0.83
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCN3CCCCC3)ccc1C2=O
InChIKey: XWPJRSCGRMWLPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 400.48, ALogP 3.8, HBA 6, HBD 1, PSA 81.34, QED 0.55
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: BCDASHXLAMCATI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 402.45, ALogP 2.65, HBA 7, HBD 1, PSA 90.57, QED 0.55
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: PQWQKWNXFNDECT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 420.44, ALogP 2.79, HBA 7, HBD 1, PSA 90.57, QED 0.53
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCN3CCCC3)ccc1C2=O
InChIKey: DWAWMNJZTVBRAL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.46, ALogP 3.41, HBA 6, HBD 1, PSA 81.34, QED 0.57
Compound (SMILES): COc1ccc(Cn2c(C3CCCN(C)C3)nc3ccccc32)cc1
InChIKey: ZXUHVJGJAIGPRR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.45, ALogP 3.9, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2CCOc2ccccc2)C1
InChIKey: LDKQFEPUPKIHCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 5291 nM (pChEMBL 5.28000020980835)
Descriptors: MW 335.45, ALogP 3.92, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): CCOCCn1c(C2CCCN(C)C2)nc2ccccc21
InChIKey: VWKIIEUSSJXADS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.41, ALogP 2.88, HBA 4, HBD 0, PSA 30.29, QED 0.79
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2Cc2ccccn2)C1
InChIKey: KYIVOBNKSGAKNZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 3.29, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): Cc1csc(Cn2c(C3CCCN(C)C3)nc3ccccc32)n1
InChIKey: NBMXJNMUHLTYPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.47, ALogP 3.66, HBA 5, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2CC2CCCO2)C1
InChIKey: UGXRUMNFAKOITP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.42, ALogP 3.02, HBA 4, HBD 0, PSA 30.29, QED 0.87
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1
InChIKey: GEHAEMCVKDPMKO-HXUWFJFHSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a after 10 mins by chromogenic assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.99, ALogP 2.03, HBA 5, HBD 2, PSA 107.02, QED 0.68
Compound (SMILES): Cc1ccc(/C=N/NC(N)=S)cc1
InChIKey: IUQXMWKEVKAVQT-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 193.28, ALogP 1.16, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): CCc1ccc(/C=N/NC(N)=S)cc1
InChIKey: GHYBFTMRZWJKKV-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 207.3, ALogP 1.42, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): CCOC(=O)[C@H](C)NP(=O)(COc1cc(C)c(C)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC
InChIKey: UZWZCPWLKKLXON-HOTGVXAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 509.57, ALogP 3.94, HBA 8, HBD 2, PSA 115.85, QED 0.29
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](Cc3ccc(C[n+]4ccc5c(c4)[nH]c4ccccc45)cc3)ccc12
InChIKey: PCCMDKOLXSQKHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 438.53 nM (pChEMBL 6.360000133514404)
Descriptors: MW 440.55, ALogP 5.63, HBA 0, HBD 2, PSA 39.34, QED 0.33
Compound (SMILES): COc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(OC)cc45)ccc3c2c1.[Br-].[Br-]
InChIKey: YVHBEBMQSQQOGN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 466.59, ALogP 5.42, HBA 2, HBD 2, PSA 57.8, QED 0.23
Compound (SMILES): Oc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(O)cc45)ccc3c2c1.[Br-].[Br-]
InChIKey: CZBRFXOZIFYTAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 4255.98 nM (pChEMBL 5.369999885559082)
Descriptors: MW 438.53, ALogP 4.81, HBA 2, HBD 4, PSA 79.8, QED 0.22
Compound (SMILES): c1ccc2c3c([nH]c2c1)CN(CCCCCN1CCc2c([nH]c4ccccc24)C1)CC3
InChIKey: CVHWKCBSOHTLIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.58, ALogP 5.24, HBA 2, HBD 2, PSA 38.06, QED 0.43
Compound (SMILES): CC(C)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: QKHSYRCSYFWCMW-OBYDGYHJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 290.45, ALogP 2.8, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCCC1
InChIKey: VUHCMAVSZJDZHF-RDOIFFKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 330.52, ALogP 3.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCCCC1
InChIKey: NLFWQCWUWKPTTA-XIWZRWORSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 344.54, ALogP 3.97, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC(F)(F)F
InChIKey: RKVCILKGLURRPT-DUTNFGBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 330.39, ALogP 2.95, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5N)cc4F)c3s2)c1
InChIKey: JVNNQMKXIIVSCG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 525.57, ALogP 5.65, HBA 9, HBD 2, PSA 112.88, QED 0.29
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: QWBMMYUQYVEPPM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 516.48, ALogP 5.63, HBA 8, HBD 1, PSA 86.86, QED 0.31
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C(C)(C)C)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: CGLQYOUHMNTUAK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 558.56, ALogP 6.85, HBA 8, HBD 1, PSA 86.86, QED 0.24
Compound (SMILES): Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2s1
InChIKey: GUGPWGWLXMBBBT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): COC[C@H](C)N(Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1)C(C)=O
InChIKey: ABXAHAOCSWBNBG-QFIPXVFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 717.74, ALogP 8.73, HBA 8, HBD 1, PSA 98.58, QED 0.13
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
InChIKey: CIGNUCKEHATOKY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 709.75, ALogP 7.49, HBA 9, HBD 2, PSA 115.21, QED 0.11
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
InChIKey: WLWPMTAGPLBRJQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 645.64, ALogP 8.05, HBA 7, HBD 1, PSA 89.35, QED 0.18
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
InChIKey: JWQRJKUZDUQDNX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 702.73, ALogP 7.99, HBA 8, HBD 1, PSA 92.59, QED 0.15
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(NC(=O)c6cnn(-c7ccccc7)c6C(F)(F)F)cc5F)c4s3)cc2)C1
InChIKey: LOYACYJWFBZPCW-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 714.74, ALogP 8.13, HBA 8, HBD 1, PSA 92.59, QED 0.16
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)nc1
InChIKey: UKRFXUSHZYFIGR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 646.63, ALogP 7.45, HBA 8, HBD 1, PSA 102.24, QED 0.18
Compound (SMILES): COCCNC(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)nc1
InChIKey: ZWQGPGURLYBTGX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 676.65, ALogP 7.12, HBA 9, HBD 2, PSA 120.26, QED 0.12
Compound (SMILES): CC(=O)N1CC=C(c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)CC1
InChIKey: XTBHHEIOMKZKGA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 621.62, ALogP 7.32, HBA 7, HBD 1, PSA 89.35, QED 0.2
Compound (SMILES): COc1ccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccc(OC)c(OC)c2)cc1
InChIKey: FMTBZLXEDWDMRL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 548.47, ALogP 1.94, HBA 8, HBD 3, PSA 140.75, QED 0.39
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2cccs2)(C(F)(F)F)C(=O)N3)cc1OC
InChIKey: VSUHIAUOHDAOEY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 524.48, ALogP 2, HBA 8, HBD 3, PSA 131.52, QED 0.43
Compound (SMILES): COc1ccc(CCn2c(N)cc(=O)[nH]c2=S)cc1OC
InChIKey: BKQGOJCZGYSRSN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.38, ALogP 1.75, HBA 6, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): CCCCn1c(N)c(NCC)c(=O)[nH]c1=O
InChIKey: PBVLBCUSOSAXLM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 226.28, ALogP 0.35, HBA 5, HBD 3, PSA 92.91, QED 0.68
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(OCCN3C4CCC3CC4)ccc1C2=O
InChIKey: WBLMHURFHUCHAL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.48, ALogP 4.08, HBA 6, HBD 1, PSA 81.34, QED 0.51
Compound (SMILES): CN(C)CCN(C)c1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: WUIPOKWUCKPSLZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 373.46, ALogP 2.94, HBA 6, HBD 1, PSA 75.35, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(NCCc3ccncc3)ccc1C2=O
InChIKey: SGCKFTQBQUYCKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 393.45, ALogP 3.99, HBA 6, HBD 2, PSA 93.79, QED 0.47
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(NCCc3ccccn3)ccc1C2=O
InChIKey: TYLFOJLVILICJZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 393.45, ALogP 3.99, HBA 6, HBD 2, PSA 93.79, QED 0.47
Compound (SMILES): CC(C)N1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: XVMSTDBLFRGHSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1373 nM (pChEMBL 5.860000133514404)
Descriptors: MW 351.47, ALogP 4.81, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): Fc1ccc(Cn2c(C3CCCN(C4CCCCC4)C3)nc3ccccc32)cc1
InChIKey: HJXPDUZXVIVZJB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 391.53, ALogP 5.74, HBA 3, HBD 0, PSA 21.06, QED 0.57
Compound (SMILES): COc1ccc(Cn2c(C3CCCN(C(C)C)C3)nc3ccccc32)cc1
InChIKey: BUNJVHAEMQLYJI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2649 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.51, ALogP 4.68, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): COc1ccc(Cn2c(C3CCCN(C4CCCCC4)C3)nc3ccccc32)cc1
InChIKey: YLEDBIZRBVHBJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 403.57, ALogP 5.61, HBA 4, HBD 0, PSA 30.29, QED 0.55
Compound (SMILES): COc1ccc(Cn2c(C3CCCN(C4CCOCC4)C3)nc3ccccc32)cc1
InChIKey: WLXTZKAROJEVMI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 4.45, HBA 5, HBD 0, PSA 39.52, QED 0.63
Compound (SMILES): c1ccc2c3c([nH]c2c1)CN(CCCCCCCCCCN1CCc2c([nH]c4ccccc24)C1)CC3
InChIKey: MPNMJERUXOWHCO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 2895 nM (pChEMBL 5.539999961853027)
Descriptors: MW 482.72, ALogP 7.19, HBA 2, HBD 2, PSA 38.06, QED 0.22
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCC[n+]2ccc3c(c2)[nH]c2ccccc23)cc1
InChIKey: VCARLCOXSBWXJS-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 6324.12 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.46, ALogP 4.16, HBA 0, HBD 1, PSA 23.55, QED 0.39
Compound (SMILES): CCn1c2ccccc2c2ccncc21
InChIKey: BMGUCVPPDGYFRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.25, ALogP 3.21, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): CCn1c2ccccc2c2cc[n+](C)cc21.[I-]
InChIKey: CXOKYFSDDOJXHF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 2564.48 nM (pChEMBL 5.590000152587891)
Descriptors: MW 211.29, ALogP 2.64, HBA 1, HBD 0, PSA 8.81, QED 0.55
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CCC(F)(F)F
InChIKey: ZXJJBDKQROYEER-BAPHQMLMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 344.42, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1Cc1ccc(Cl)cc1
InChIKey: VRELHTNUDCPQTL-SGRZJPDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 372.94, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): N#Cc1cccc(CN2CCC[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)c1
InChIKey: SJDUUJUCSSUDED-ROCCCLLUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.5, ALogP 3.46, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CCO
InChIKey: NJIXITKIPGUHHS-BAPHQMLMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 292.42, ALogP 1.38, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(NCCN3CCOCC3)ccc1C2=O
InChIKey: DSTDWPJEOBCICR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 401.47, ALogP 2.68, HBA 7, HBD 2, PSA 93.37, QED 0.53
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(NCCN3CCS(=O)(=O)CC3)ccc1C2=O
InChIKey: BJKOHLYVJHWNOD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.54, ALogP 2.08, HBA 8, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: XEDRPMHGWQSYFG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.5, ALogP 3.83, HBA 6, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): CCN1CCC(N(C)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: ZVFRNYFWZZIAIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 413.53, ALogP 3.86, HBA 6, HBD 1, PSA 75.35, QED 0.55
Compound (SMILES): CCOCCn1c(C2CCCN(C3CCCCC3)C2)nc2ccccc21
InChIKey: AUCPKYPLGAVYAF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.53, ALogP 4.58, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): CCOCCn1c(C2CCCN(C3CCOCC3)C2)nc2ccccc21
InChIKey: WQOMZYPBVOXQJY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 357.5, ALogP 3.43, HBA 5, HBD 0, PSA 39.52, QED 0.74
Compound (SMILES): Cc1csc(Cn2c(C3CCCN(C4CCCCC4)C3)nc3ccccc32)n1
InChIKey: XJANDYKKEVAKFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 394.59, ALogP 5.36, HBA 5, HBD 0, PSA 33.95, QED 0.6
Compound (SMILES): Cc1csc(Cn2c(C3CCCN(C4CCOCC4)C3)nc3ccccc32)n1
InChIKey: GYCWXDHHROKGSJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.56, ALogP 4.21, HBA 6, HBD 0, PSA 43.18, QED 0.66
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: AXIFLPLKZRNVDP-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.42, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): c1ccc2c(c1)c1ccncc1n2CCCCCn1c2ccccc2c2ccncc21
InChIKey: MRZCXQWEBCLSNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.52, ALogP 6.56, HBA 4, HBD 0, PSA 35.64, QED 0.29
Compound (SMILES): c1ccc2c(c1)c1ccncc1n2CCCCCCCCCn1c2ccccc2c2ccncc21
InChIKey: JJAATQLWMKLMJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 753.2 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.63, ALogP 8.12, HBA 4, HBD 0, PSA 35.64, QED 0.19
Compound (SMILES): c1ccc2c(c1)c1ccncc1n2CCCCCCCCCCCCn1c2ccccc2c2ccncc21
InChIKey: UZFJUZQFALEJDM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.71, ALogP 9.29, HBA 4, HBD 0, PSA 35.64, QED 0.15
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: GMAVZFBSPGPMAA-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.59, ALogP 5.42, HBA 2, HBD 0, PSA 17.62, QED 0.25
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1c1ccccn1
InChIKey: PVMVOQMCHKDLNM-CMPFZWEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 325.46, ALogP 2.99, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCOCC1
InChIKey: MBNQZQLPCFGXAR-RDOIFFKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.52, ALogP 2.82, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1(O)CCCC1
InChIKey: HJBKUCKETGHUJN-OIAUPDTQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 346.52, ALogP 2.7, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1(O)CCCCC1
InChIKey: KHFNNINHZIFWSS-RDOIFFKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 360.54, ALogP 3.09, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=O)n2CCc2ccc(OC)c(OC)c2)C1
InChIKey: DEDJLQHOJRNWHF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.44, ALogP 1.39, HBA 7, HBD 2, PSA 88.59, QED 0.76
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2C)C1
InChIKey: GBMZHLRNFFQSQR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.48, ALogP 3.05, HBA 5, HBD 2, PSA 53.06, QED 0.82
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(C)c2)C1
InChIKey: FBTBESDYRPNJJO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.48, ALogP 3.05, HBA 5, HBD 2, PSA 53.06, QED 0.82
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(C)cc2)C1
InChIKey: IRLSRHULGMDHPH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.48, ALogP 3.05, HBA 5, HBD 2, PSA 53.06, QED 0.82
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(N3CCOCC3)ccc1C2=O
InChIKey: APTVDLWJMSPJIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 358.4, ALogP 2.77, HBA 6, HBD 1, PSA 81.34, QED 0.59
Compound (SMILES): CN1CCN(c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: OHQBUEYIMQLWTE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 371.44, ALogP 2.69, HBA 6, HBD 1, PSA 75.35, QED 0.58
Compound (SMILES): CCN1CCN(c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: XLSSARDYBBWOGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 385.47, ALogP 3.08, HBA 6, HBD 1, PSA 75.35, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(N3CCN(CC4CC4)CC3)ccc1C2=O
InChIKey: CORFRTXQSXGXNV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.51, ALogP 3.47, HBA 6, HBD 1, PSA 75.35, QED 0.55
Compound (SMILES): CN1CCCN(c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: IDJNGOYBTYPVDN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 385.47, ALogP 3.08, HBA 6, HBD 1, PSA 75.35, QED 0.57
Compound (SMILES): CCOCCn1c([C@@H]2CCCN(C3CCOCC3)C2)nc2ccccc21
InChIKey: WQOMZYPBVOXQJY-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 357.5, ALogP 3.43, HBA 5, HBD 0, PSA 39.52, QED 0.74
Compound (SMILES): Nc1nc(-c2ccco2)c2c(n1)-c1ccccc1C2=O
InChIKey: KHOCZGQEVMEBSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 263.26, ALogP 2.53, HBA 5, HBD 1, PSA 82.01, QED 0.57
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)c2c(n1)-c1ccccc1C2=O
InChIKey: KWBJJVJTBOQPSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 297.7, ALogP 3.18, HBA 5, HBD 1, PSA 82.01, QED 0.58
Compound (SMILES): CN(C)CCN(C)c1ccc(-c2nc(N)nc3c2C(=O)c2ccccc2-3)o1
InChIKey: PYVMVOYKFZPUEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.42, ALogP 2.53, HBA 7, HBD 1, PSA 88.49, QED 0.58
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(Cl)cc3)n2)c1
InChIKey: OQJKUODFNJUYDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 9193 nM (pChEMBL 5.039999961853027)
Descriptors: MW 430.84, ALogP 4.23, HBA 6, HBD 1, PSA 102.1, QED 0.57
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: QKANMMQGZZPRTO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 4815 nM (pChEMBL 5.320000171661377)
Descriptors: MW 464.4, ALogP 4.59, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(C)cc3)n2)c1
InChIKey: ZOLVWMHDSPUVRY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 15580 nM (pChEMBL 4.809999942779541)
Descriptors: MW 410.43, ALogP 3.88, HBA 6, HBD 1, PSA 102.1, QED 0.6
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: XMKDGHAPOACCAU-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 0.492 nM (pChEMBL 9.3100004196167)
Descriptors: MW 490.7, ALogP 6.98, HBA 2, HBD 0, PSA 17.62, QED 0.15
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: PTELGLXYQYQULE-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 532.78, ALogP 8.15, HBA 2, HBD 0, PSA 17.62, QED 0.11
Compound (SMILES): CN1CCc2c(n(CCCCCCCCCn3c4c(c5ccccc53)CCN(C)C4)c3ccccc23)C1
InChIKey: JADBPNYNHZGHDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 26.98 nM (pChEMBL 7.570000171661377)
Descriptors: MW 496.74, ALogP 7, HBA 4, HBD 0, PSA 16.34, QED 0.22
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc(CN(C)C)ccn4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: HOBGKBHHIDPMBD-AATRIKPKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 534.45, ALogP 6.8, HBA 7, HBD 1, PSA 83.3, QED 0.27
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccc(CN(C)C)cn4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: NSFMUOCUFKWQKN-SOFGYWHQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 534.45, ALogP 6.8, HBA 7, HBD 1, PSA 83.3, QED 0.27
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccc(CN(C)C)n4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VWCDZGNJJXNGRD-CMDGGOBGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 534.45, ALogP 6.8, HBA 7, HBD 1, PSA 83.3, QED 0.27
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccc(CN(C)C)cc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: WPOPNAFHGAUWDW-MDZDMXLPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 533.46, ALogP 7.41, HBA 6, HBD 1, PSA 70.41, QED 0.24
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2Cl)C1
InChIKey: NVVGNBANFLMJLO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.9, ALogP 3.4, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(Cl)c2)C1
InChIKey: XHYPWFBQSCBDIX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.9, ALogP 3.4, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(Cl)cc2)C1
InChIKey: CNZLJDVJERGGTM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.9, ALogP 3.4, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2OC)C1
InChIKey: IXGJWFCZRGBCKZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.48, ALogP 2.75, HBA 6, HBD 2, PSA 62.29, QED 0.78
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(OC)c2)C1
InChIKey: RGPXWBIXPPHDGT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.48, ALogP 2.75, HBA 6, HBD 2, PSA 62.29, QED 0.78
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CN3CCCC3)ccc1C2=O
InChIKey: NZMLWAPHUUXPMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 356.43, ALogP 3.53, HBA 5, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): CC(C)N(CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccc(F)cc3)c1C2=O)C(C)C
InChIKey: XPWXTSNMGCRLTD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.52, ALogP 4.57, HBA 6, HBD 1, PSA 81.34, QED 0.46
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(OCCN3CCCC3)ccc1C2=O
InChIKey: DOUZYYPAGNYRDV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.45, ALogP 3.55, HBA 6, HBD 1, PSA 81.34, QED 0.55