lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3F)c2c1C(C)C
InChIKey: XLGWCMNWLJXCJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.43, ALogP 3.2, HBA 8, HBD 2, PSA 106.85, QED 0.45
Compound (SMILES): c1ccc2c(c1)C1CNCC2C1
InChIKey: COMHUAMOJSTCMM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 of rat cortex
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 159.23, ALogP 1.86, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): C[C@@H](c1ccc(-c2ccccn2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: HXZHPJGWMUTRPF-IMEUVMEPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): Cc1nccn1Cc1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
InChIKey: KCJNIMWWROPSRO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase mediated LTB4 synthesis in A-23187 simulated human whole blood
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.54, ALogP 3.92, HBA 5, HBD 1, PSA 70.14, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)nc1
InChIKey: WWGXPJUVPNDVAZ-VQHVLOKHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.41, ALogP 3.8, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccccc2)CN1
InChIKey: RKROPGBCMUTWAF-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 284.36, ALogP 1.34, HBA 4, HBD 2, PSA 68.16, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(F)F
InChIKey: DGBVAGDUQYFDPL-MEWQQHAOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 304.34, ALogP 1.75, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl
InChIKey: XNNRYJDFIFYKET-MLBAOAEZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 302.8, ALogP 1.72, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CN(C)Cc1ccc(-c2cc3ncc(C#N)c(Nc4ccc(Cl)cc4Cl)c3s2)cc1
InChIKey: GGKTYOMUUJNCLT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.4, ALogP 6.95, HBA 5, HBD 1, PSA 51.95, QED 0.36
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCc4ccccc4)c(C(C)C)c23)c(F)cc1F
InChIKey: PPVAFAVLEHZTSB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 510.5, ALogP 4.91, HBA 8, HBD 3, PSA 118.88, QED 0.29
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: DSBPVMDUESDKNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.41, ALogP 3.52, HBA 9, HBD 2, PSA 119.47, QED 0.43
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4n[nH]c(C)n4)c(C(C)C)c23)c(F)cc1F
InChIKey: KPPYNHRMNFKBRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 442.43, ALogP 3.26, HBA 8, HBD 3, PSA 122.12, QED 0.39
Compound (SMILES): CCCCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: WNKQCWMJGIIGIP-WJOKGBTCSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 520.63, ALogP 6.86, HBA 4, HBD 1, PSA 67.87, QED 0.24
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIKey: LYJZDOJMUYAZNO-AATRIKPKSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 379.25, ALogP 4.65, HBA 4, HBD 0, PSA 36.92, QED 0.68
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: NHVNXKFIZYSCEB-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 482.17, ALogP -1.16, HBA 11, HBD 6, PSA 244.14, QED 0.24
Compound (SMILES): O=C(CC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1
InChIKey: MXBSXMTYLIFNSZ-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 457.29, ALogP 5.32, HBA 3, HBD 0, PSA 57.69, QED 0.39
Compound (SMILES): O=C(CC1(CC(=O)c2ccc(F)cc2F)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1F
InChIKey: YDBQQPRWAHHCPH-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 629.39, ALogP 7.38, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOCC(C)C)c(F)cc3F)c2c1C(C)C
InChIKey: CLLWYJDTUOAICZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.5, ALogP 4.37, HBA 8, HBD 2, PSA 106.85, QED 0.35
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC(C)C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: OSPKANQURMXUIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.5, ALogP 4.41, HBA 9, HBD 2, PSA 119.47, QED 0.35
Compound (SMILES): CCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: VBGCDBLFWIEKAK-GDLZYMKVSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 492.58, ALogP 6.08, HBA 4, HBD 1, PSA 67.87, QED 0.34
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC5CC5)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: BRKGRQVBHFZISR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.48, ALogP 4.17, HBA 9, HBD 2, PSA 119.47, QED 0.36
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccccc4)c(O)ccc3c2)cc1
InChIKey: INNGVLJQICTRAF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 312.37, ALogP 5.59, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): Cc1c(O)ccc2cc(-c3ccc(O)cc3)ccc12
InChIKey: FGIUXCLAHODWKV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 250.3, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12
InChIKey: NSSOSHDCWCMNDM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 279.27, ALogP 3.93, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): CCCC(CCC)N1CCc2cn(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c23
InChIKey: WXQAPJJATKTFGT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 416.4, ALogP 6.97, HBA 3, HBD 0, PSA 21.06, QED 0.43
Compound (SMILES): Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)c(F)c1
InChIKey: XIWROJLPONIAKV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 288.7, ALogP 4.71, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Oc1ccc2cc(-c3cc(F)c(O)cc3F)ccc2c1
InChIKey: VLJUOFGVEJAFFK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 272.25, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): C=Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12
InChIKey: VNGNAISMEPJWAM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 280.3, ALogP 4.7, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCC(CCC)N1CCc2cn(-c3ccc(S(C)(=O)=O)cc3Cl)c3nc(C)cc1c23
InChIKey: QEJFIWGXHHJEEF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.04, ALogP 5.72, HBA 5, HBD 0, PSA 55.2, QED 0.45
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C(=O)N(C)C)cc4)sc23)c(Cl)cc1Cl
InChIKey: WPAKLLISLBGJNN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.41, ALogP 6.6, HBA 6, HBD 1, PSA 78.25, QED 0.34
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCO/N=[N+](\[O-])N(C)C)cc1
InChIKey: GUPNQDAVUGSUQK-ZPHPHTNESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against COX-1 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.39, ALogP 2.86, HBA 5, HBD 0, PSA 77.2, QED 0.18
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCO/N=[N+](\[O-])N1CCCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LCHVKQXIWFWJBC-WCTVFOPTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against COX-1 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.94, ALogP 4.25, HBA 8, HBD 0, PSA 108.43, QED 0.11
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3c2)cc1
InChIKey: SKPPZWVFPOQPOT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2c(Cl)c(O)ccc2c1
InChIKey: GGWIHGXEDCXOIL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.74, ALogP 4.88, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): N#Cc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: NICMQGUSJRULBD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 279.27, ALogP 3.93, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): CCCC(CCC)N1CCc2cn(CCCOC(C)C)c3nc(C)cc1c23
InChIKey: JLKRRJHFBRMGJB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 371.57, ALogP 5.49, HBA 4, HBD 0, PSA 30.29, QED 0.52
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(N5CCOCC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: IGFDTZGDYFGNIJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 511.43, ALogP 6.73, HBA 7, HBD 1, PSA 70.41, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccccc2)cc1
InChIKey: AVMIAJAOFXDOSN-SDNWHVSQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 279.38, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3nc[nH]n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KIRWCPRGFOIQRZ-CNWLADHASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 393.47, ALogP 3.14, HBA 4, HBD 2, PSA 87.9, QED 0.7
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3noc(C4CC4)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LIVBJUSIQVANEH-CGTVCRRMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.51, ALogP 4.28, HBA 5, HBD 1, PSA 85.25, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2cncnc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: PJWPCNTZTSZEMM-BZJVTDFFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 328.39, ALogP 2.14, HBA 4, HBD 1, PSA 72.11, QED 0.93
Compound (SMILES): COc1ccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: DDBYMJWMCRHQKD-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine transporter
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCN(CC)CCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: NVBXFYRVSMCVKN-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.34, ALogP 4.64, HBA 3, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): Oc1ccc2ccc(-c3ccccc3)cc2c1
InChIKey: MLFRZWHPLMDWES-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 220.27, ALogP 4.21, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Oc1ccc(-c2ccc3ccccc3c2)cc1
InChIKey: NIRHUNSXEDESLN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 220.27, ALogP 4.21, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): N#Cc1cc(-c2ccc(O)cc2)cc2ccc(O)c(Br)c12
InChIKey: XSODNSMEBNRYBI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.18, ALogP 4.55, HBA 3, HBD 2, PSA 64.25, QED 0.68
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OCC)c2)cc1
InChIKey: AHKVITFPGPOGSJ-NDEPHWFRSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.61, ALogP 6.02, HBA 3, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)cc4)sc23)c(Cl)cc1Cl
InChIKey: FMPKXEPHZSWUKR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 483.42, ALogP 6.96, HBA 6, HBD 1, PSA 61.18, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1N
InChIKey: OLFYZBCXUWRTSE-LMLFDSFASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 257.33, ALogP -0.32, HBA 4, HBD 4, PSA 104.45, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1c[nH]cn1
InChIKey: QCTJQJCCKGQBRZ-CIQGVGRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 308.38, ALogP 0.86, HBA 4, HBD 4, PSA 107.11, QED 0.62
Compound (SMILES): CCCCCCc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: YXNCXQKHWQSVHO-MGBGTMOVSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.68, ALogP 7.81, HBA 3, HBD 1, PSA 58.64, QED 0.21
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCCC(C)(C(=O)OC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(OC(C)=O)ccc5CC[C@@H]34)[C@@H]1CC2
InChIKey: OUJQRQRBNRGQTC-PWAHEJKMSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.78, ALogP 7.33, HBA 7, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): CCCCCCCc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: IVDKAAFMRVBVQS-UUWRZZSWSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 546.71, ALogP 8.2, HBA 3, HBD 1, PSA 58.64, QED 0.19
Compound (SMILES): OCCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: KMRCGZGGXPKXEO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 285.31, ALogP 1.66, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIKey: PXLJRDOKORMMCA-WAYWQWQTSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 345.35, ALogP 3.8, HBA 6, HBD 0, PSA 80.06, QED 0.43
Compound (SMILES): C/C=C/[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: NDSRVEVPEHGDQY-XFORJOMPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 282.38, ALogP 1.54, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): C=C[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: PHVNBKLWNINRKE-YVECIDJPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 268.36, ALogP 1.15, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Cl)cc5Cl)c4s3)cc2)CC1
InChIKey: AQGAWUCGCDILPG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 508.48, ALogP 6.63, HBA 6, HBD 1, PSA 55.19, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1
InChIKey: LVSMGZPRGNASEC-SDNWHVSQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 309.41, ALogP 4.64, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1
InChIKey: KMBWCPFCZKOCQV-FYWRMAATSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 351.45, ALogP 4.8, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: VDXVALVOGQAVKM-FPYGCLRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.3, ALogP 3.25, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: KVNJBQQKZLZCBQ-KPKJPENVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonistic activity for transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 325.41, ALogP 4.35, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: OMDCEWWJFMHPMT-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 323.39, ALogP 4.36, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)c(O)c(OC)c2)cc1O
InChIKey: XZHPYKNNKMKNIB-SNAWJCMRSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.33, ALogP 3.29, HBA 5, HBD 2, PSA 68.15, QED 0.83
Compound (SMILES): CCCCN1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIKey: SMUUXXZUMHWSII-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 364.88, ALogP 5.02, HBA 4, HBD 0, PSA 44.85, QED 0.65
Compound (SMILES): Oc1ccc(-c2cc(F)c3c(Cl)c(O)ccc3c2)cc1
InChIKey: OYUGBGZDLCAQEA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 288.7, ALogP 4.71, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CC#Cc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: PJDPJIQEDZWPOU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 292.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): O=Cc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: MKLXMJUHEZXHPX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 282.27, ALogP 3.87, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): CCC(COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIKey: WVEIWUCAVNCPIV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.91, ALogP 4.65, HBA 5, HBD 0, PSA 54.08, QED 0.63
Compound (SMILES): CCOC(=O)c1cn2ncnc(Oc3cccc(C(=O)NOC)c3)c2c1C(C)C
InChIKey: KAADGSAXKJPGRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 398.42, ALogP 3.11, HBA 8, HBD 1, PSA 104.05, QED 0.48
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCN4CCCCC4)c(C(C)C)c23)c(F)cc1F
InChIKey: LMHPBVGQEGWFGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 545.59, ALogP 4.59, HBA 9, HBD 3, PSA 122.12, QED 0.25
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)s4)sc23)c(Cl)cc1Cl
InChIKey: YIJLYBWXWQTHMW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 544.53, ALogP 6.7, HBA 8, HBD 1, PSA 64.42, QED 0.29
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc(Br)c(C(=O)NOC)c3)c2c1C(C)C
InChIKey: AYJHNMSIZGHINI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 476.33, ALogP 3.83, HBA 8, HBD 2, PSA 106.85, QED 0.39
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4ncc(C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: STINDBVFOPRZHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.43, ALogP 4.13, HBA 8, HBD 2, PSA 106.58, QED 0.43
Compound (SMILES): Oc1cc(F)c(-c2ccc3c(Cl)c(O)ccc3c2)c(F)c1
InChIKey: LIGCNYLVJJWYIY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 306.69, ALogP 4.85, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): CCCC(CCC)N1CCc2cn(-c3ccccc3OC)c3nc(C)cc1c23
InChIKey: OVSLEUSXAAGOGG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 377.53, ALogP 5.67, HBA 4, HBD 0, PSA 30.29, QED 0.53
Compound (SMILES): CCONC(=O)c1cc(Nc2ncnn3cc(C(=O)OCC)c(C(C)C)c23)c(F)cc1F
InChIKey: IMJDWAAISYUCKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.44, ALogP 3.73, HBA 8, HBD 2, PSA 106.85, QED 0.4
Compound (SMILES): CCc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NOC)c(F)cc4F)c3c2C(C)C)o1
InChIKey: WJZSUSVUKVZGLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.44, ALogP 3.78, HBA 9, HBD 2, PSA 119.47, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)OCCO2
InChIKey: LKWLSWRZAHNXEC-FPYGCLRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 326.31, ALogP 3.02, HBA 5, HBD 1, PSA 90.7, QED 0.53
Compound (SMILES): NCCN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: XAMLRWSYWBCOJG-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 560.59, ALogP 4.2, HBA 6, HBD 3, PSA 73.63, QED 0.29
Compound (SMILES): O=C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MABHMOXKRMWJGK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 384.83, ALogP 4.43, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c(Br)c1
InChIKey: YKLIYBKLZMPPHA-WEVVVXLNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.32, ALogP 5.17, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: DHGVVSQOBPUMLY-AREMUKBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 559.56, ALogP 4.78, HBA 5, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)c1ccccc1
InChIKey: YUAXCTRBLMOWPS-SSEXGKCCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 621.63, ALogP 6.08, HBA 5, HBD 2, PSA 64.68, QED 0.2
Compound (SMILES): NCCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: LDKZCTCDXVIBCI-HHHXNRCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 602.63, ALogP 4.5, HBA 6, HBD 3, PSA 90.7, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=C1C(Cc2cccc(C(F)(F)F)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: OBYFNBGQXLBDCA-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.29, ALogP 6.17, HBA 2, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): Fc1ccc2ccccc2c1
InChIKey: BAGQBTMEEISJLK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 146.16, ALogP 2.98, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): CCC(CC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIKey: CNNDCWIMMAGCAK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.91, ALogP 5.41, HBA 4, HBD 0, PSA 44.85, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C/Cl
InChIKey: XNNRYJDFIFYKET-RCCWOMQKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 302.8, ALogP 1.72, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(CCO)CC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: UMSARDQQPLVVRZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 568.53, ALogP 6, HBA 8, HBD 2, PSA 84.65, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(Cc2ccccc2)c1
InChIKey: KMBDZRWVRPCOHI-MUUNZHRXSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481, ALogP 6.14, HBA 2, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: JLXBHBVYBGZIEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 497.38, ALogP 4.23, HBA 9, HBD 2, PSA 119.47, QED 0.3
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CN(C)C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: INAKLRUQHGHALE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 486.48, ALogP 3.28, HBA 10, HBD 2, PSA 122.71, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccn2)c1
InChIKey: UDHIBADAYPOSQP-RUZDIDTESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 483.95, ALogP 5.73, HBA 4, HBD 1, PSA 71.53, QED 0.39
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3c2)c(Cl)c1
InChIKey: FNSIACDWDZGUHN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 270.71, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CC#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12
InChIKey: IXKATZGQFWKGLK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 292.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): N#Cc1cc(-c2ccc(O)cc2F)cc2ccc(O)cc12
InChIKey: TYKGMSWZEALPBQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 279.27, ALogP 3.93, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CCN(C)C)cc4)sc23)c(Cl)cc1Cl
InChIKey: XALIWWFTJCTOQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 497.45, ALogP 7, HBA 6, HBD 1, PSA 61.18, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2)c1
InChIKey: BGOCWZQHETZKPD-HHHXNRCGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 550.96, ALogP 7.36, HBA 3, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1cccc2c1N[C@@H](Cc1ccc(O)cc1)C(=O)N(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2
InChIKey: WOIUUXYUYLKRJC-HKKUIBQRSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1093.21
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1cccc2c1N[C@@H](Cc1ccc(O)cc1)C(=O)N(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2
InChIKey: GQQTUXVOVJWGFO-IXPCYXQGSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 994.08, ALogP -0.71, HBA 13, HBD 12, PSA 382.98, QED 0.02
Compound (SMILES): Oc1ccc2cc(-c3ccccc3O)ccc2c1
InChIKey: SMFVAKMYNVSVKJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C(C)(C)C)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: JJGNSBUTFNARPJ-YRNVUSSQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.48, ALogP 4.58, HBA 5, HBD 1, PSA 73.86, QED 0.58
Compound (SMILES): CCC(COC)N1CCc2cn(-c3c(C)cc(Cl)cc3C)c3nc(C)cc1c23
InChIKey: UFBHNIOBWFUORC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.95, ALogP 5.39, HBA 4, HBD 0, PSA 30.29, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CC2CCC(C2)C1
InChIKey: DDVQYGCPVJHCFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.89, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): Clc1cccc2ccccc12
InChIKey: JTPNRXUCIXHOKM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 162.62, ALogP 3.49, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): Cc1ccc2cc(C)ccc2c1
InChIKey: YGYNBBAUIYTWBF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): Cc1ccc2ccc(C)cc2c1
InChIKey: LRQYSMQNJLZKPS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5cc(OC)c(Cl)cc5Cl)c4s3)cc2)CC1
InChIKey: IWOICWOWBDKNPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 552.53, ALogP 7.03, HBA 7, HBD 1, PSA 64.42, QED 0.27
Compound (SMILES): CCOC(=O)Nc1cn2ncnc(Nc3cc(C(=O)NOC)c(F)cc3F)c2c1C(C)C
InChIKey: KULLGNXUHQGZIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 448.43, ALogP 3.73, HBA 8, HBD 3, PSA 118.88, QED 0.47
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C5CC5)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: QAGLJDWYCCJEHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.45, ALogP 4.09, HBA 9, HBD 2, PSA 119.47, QED 0.39
Compound (SMILES): CN1CCN(Cc2cc(-c3cc4ncc(C#N)c(Nc5ccc(Cl)cc5Cl)c4s3)cs2)CC1
InChIKey: KONODHZGTPQJHO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 514.51, ALogP 6.69, HBA 7, HBD 1, PSA 55.19, QED 0.32
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 3288.5 nM (pChEMBL 5.480000019073486)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5