lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: JIAYOIBUKDISBO-IYPIGGPWSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.42, ALogP 3.63, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cn1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: ZIBHVERILBHVJF-AAJLLMFJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.44, ALogP 3.07, HBA 6, HBD 1, PSA 65.43, QED 0.87
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3)oc12
InChIKey: RWKCNXGHHHVDGY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 362.38, ALogP 4.64, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(F)c3)oc12
InChIKey: LQGDNWFXAHWZQN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.37, ALogP 4.78, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(Cl)cc3)oc12
InChIKey: XABLPODUNDALCF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 396.83, ALogP 5.29, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOCCOCCOCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: SNDXIRASOZVVFN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 in TCDD-stimulated human MCF7 cells assessed as inhibition of anticancer drug resistance by measuring docetaxel cytotoxic IC50 at 5 uM after 48 hrs by MTT assay (Rvb = 139.8 +/- 11.5 microM)
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 629.63, ALogP 3.71, HBA 12, HBD 1, PSA 147.14, QED 0.1
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-XOJVSUSESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin-4 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1074.26
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SQUAUCLQDKENKJ-HVRNLMOBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Competitive antagonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells assessed as inhibition of MTII-induced response after 6 hrs by Schild analysis
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 860.76, ALogP 1.99, HBA 6, HBD 10, PSA 252.97, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: NXFNNHLGYYKVIN-DYLMPHRMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin-4 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 897.82, ALogP 3.18, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: REKSTTUGBVDPCU-SSNHPIBPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin-4 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 877.81, ALogP 2.72, HBA 7, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: CFEVUEANPOINQN-KFIZHRIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells assessed as inhibition of MTII-induced response after 6 hrs by Schild analysis
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: CFEVUEANPOINQN-NZKHRDNMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells assessed as inhibition of MTII-induced response after 6 hrs by Schild analysis
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccncc2)cc1
InChIKey: QLAPKEAYHOUXGH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by fluorescent calcium assay
Measurement: EC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2F)cc1
InChIKey: YWJXRPRLPSIVDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by fluorescent calcium assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 357.43, ALogP 3.33, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIKey: VQAKCAYUDLVXIB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by fluorescent calcium assay
Measurement: EC50 = 997 nM (pChEMBL 6)
Descriptors: MW 377.49, ALogP 4.28, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cccnc2)cc1
InChIKey: CWHHCUGTSVYUTG-IRXDYDNUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by fluorescent calcium assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 265.36, ALogP 2.64, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)cc1
InChIKey: HMQISQQBRMQIBQ-ROUUACIJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by fluorescent calcium assay
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 264.37, ALogP 3.25, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: OOGHGWKBJXQNEJ-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.5, ALogP 4.65, HBA 5, HBD 2, PSA 79.08, QED 0.63
Compound (SMILES): CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: MSVRQAUNRZMPBR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.39, ALogP 2.8, HBA 6, HBD 3, PSA 119.09, QED 0.65
Compound (SMILES): Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: BYFWRNNQCQLOCH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.37, ALogP 2.32, HBA 6, HBD 3, PSA 119.09, QED 0.68
Compound (SMILES): N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@@H](N)CO)cc3)cc12
InChIKey: COLOVWUHIINYEF-HNNXBMFYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.37, ALogP 1.67, HBA 6, HBD 5, PSA 150.18, QED 0.47
Compound (SMILES): N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@H](N)CO)cc3)cc12
InChIKey: COLOVWUHIINYEF-OAHLLOKOSA-N
Target: Arsenite methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBK9
Assay: Inhibition of human AS3MT using NaAsO2 as substrate preincubated for 30 minutes followed by substrate addition measured after 90 mins in presence of SAM
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.37, ALogP 1.67, HBA 6, HBD 5, PSA 150.18, QED 0.47
Compound (SMILES): CC(C)Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: LFSWGUMPBIOTFE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.45, ALogP 3.44, HBA 6, HBD 3, PSA 119.09, QED 0.61
Compound (SMILES): N#Cc1c(N)n(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12
InChIKey: RVTAACJVJXEMFR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.47, ALogP 3.83, HBA 6, HBD 3, PSA 119.09, QED 0.45
Compound (SMILES): CN(C)C(=O)Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: VISHOEGWJXXUOW-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 1.87, HBA 7, HBD 3, PSA 139.4, QED 0.57
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: WCOKYGLNANNIJT-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.38, ALogP 3.22, HBA 5, HBD 2, PSA 93.07, QED 0.75
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CNC)cc3)ccc21
InChIKey: FIPDFGXVCDUJQL-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.41, ALogP 3.48, HBA 5, HBD 2, PSA 79.08, QED 0.71
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN(C)C)cc3)ccc21
InChIKey: PZYJGUKZVZTSBH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.43, ALogP 3.83, HBA 5, HBD 1, PSA 70.29, QED 0.72
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: NRMHBCGGABGTIL-FQEVSTJZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.44, ALogP 4.02, HBA 5, HBD 2, PSA 79.08, QED 0.71
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@H]4CCCN4)cc3)ccc21
InChIKey: NRMHBCGGABGTIL-HXUWFJFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.44, ALogP 4.02, HBA 5, HBD 2, PSA 79.08, QED 0.71
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(N(C)C(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: GGUGJHPIPBJMFH-NRFANRHFSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.47, ALogP 4.04, HBA 5, HBD 1, PSA 70.29, QED 0.72
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCCN4)cc3)ccc21
InChIKey: YCZZKUIQFVKSGK-NRFANRHFSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.47, ALogP 4.41, HBA 5, HBD 2, PSA 79.08, QED 0.68
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(N(C)C(=O)[C@@H]4CCC(=O)N4)cc3)ccc21
InChIKey: UUCVHXXJITYQAQ-FQEVSTJZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.45, ALogP 3.57, HBA 5, HBD 1, PSA 87.36, QED 0.71
Compound (SMILES): CNC(=O)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: AZGKYEZKYHOKCB-FQEVSTJZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.47, ALogP 2.74, HBA 6, HBD 3, PSA 108.18, QED 0.57
Compound (SMILES): CN(C)CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: PCYHYEFBTFIIEK-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 417.51, ALogP 3.56, HBA 6, HBD 2, PSA 82.32, QED 0.61
Compound (SMILES): N#Cc1cn(CC2CCOCC2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIKey: OIUUHNYUJDUUHX-DEOSSOPVSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.54, ALogP 4.42, HBA 6, HBD 2, PSA 88.31, QED 0.59
Compound (SMILES): N#Cc1cn(-c2ccccc2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIKey: YRJNEDUGTKEQSO-DEOSSOPVSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 422.49, ALogP 4.98, HBA 5, HBD 2, PSA 79.08, QED 0.48
Compound (SMILES): CN1Cc2cc(-n3cc(C#N)c4cc(Oc5ccc(NC(=O)[C@@H]6CCCN6)cc5)ccc43)ccc2C1=O
InChIKey: ZHZRYPWKMPTDMQ-SANMLTNESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 491.55, ALogP 4.57, HBA 6, HBD 2, PSA 99.39, QED 0.43
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIKey: MGWKYNYHWPBCHJ-VWLOTQADSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.52, ALogP 5.04, HBA 5, HBD 2, PSA 79.08, QED 0.44
Compound (SMILES): Cc1noc(C)c1Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: NDIKFKQBWGMLCA-DEOSSOPVSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 455.52, ALogP 4.65, HBA 7, HBD 2, PSA 105.11, QED 0.44
Compound (SMILES): CC(C)Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: JTNMHAMHIYAFAI-FQEVSTJZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 403.49, ALogP 4.05, HBA 6, HBD 2, PSA 91.97, QED 0.65
Compound (SMILES): Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: VXVMWRWEKHARRO-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 456.51, ALogP 4.04, HBA 8, HBD 2, PSA 118, QED 0.45
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(Oc4ccc(NC(=O)CN)cc4)cc23)cn1
InChIKey: WBKFBMOXKGKWEK-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.39, ALogP 2.65, HBA 6, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): Cn1cc(-c2c[nH]c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23)cn1
InChIKey: VJDXFFBSNLNWJD-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.47, ALogP 4.05, HBA 5, HBD 3, PSA 83.97, QED 0.47
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2ccccc21
InChIKey: VZKVXWUSSUGQGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from recombinant human CB1 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.49, ALogP 4.5, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: SBTIGFAQSZYTIC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate preincubated with protein for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.95, ALogP 5.79, HBA 6, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)O
InChIKey: PNBJKHBPNIRWAS-RPSZKARGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3)pLysS cells by fluorescence polarization assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1052.1
Compound (SMILES): O=c1ccc(-n2ccc3ccc(F)cc32)nn1CCOc1ccnc2cc(OCCCN3CCOCC3)ccc12
InChIKey: AVMUXOWCRXLJPW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.6, ALogP 4.05, HBA 9, HBD 0, PSA 83.64, QED 0.25
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C3CC23)cc1
InChIKey: FJHKZEVPGYADEG-NVPAJSRCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@H](COc1ccc(C2=NNC(=O)C3CC23)cc1)CN1CCC[C@H]1C
InChIKey: ADTARRIQWGUIIA-BULQSVBWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.46, ALogP 2.66, HBA 4, HBD 1, PSA 53.93, QED 0.87
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: YMEFXAYUHCDQHO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 431.5, ALogP 3.21, HBA 9, HBD 2, PSA 128.77, QED 0.48
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: QGPXEIMWTKWHMH-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Functional inhibition in mouse whole blood
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 458.53, ALogP 2.78, HBA 9, HBD 1, PSA 128.85, QED 0.45
Compound (SMILES): CN(C)CCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: KDIHNMYGWTUGIV-DEOSSOPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 3.25, HBA 9, HBD 1, PSA 111.78, QED 0.44
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: DQZAEYUQSKTFAR-DEOSSOPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using dichlofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.53, ALogP 3.46, HBA 9, HBD 2, PSA 128.77, QED 0.44
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1
InChIKey: FJHKZEVPGYADEG-XOKHGSTOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1
InChIKey: FJHKZEVPGYADEG-XYPHTWIQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: ZFODCXXHTZVRJL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 548.68, ALogP 6.81, HBA 5, HBD 1, PSA 63.93, QED 0.19
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: CQDRSEXLCHYADG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 566.7, ALogP 5.85, HBA 7, HBD 1, PSA 81.75, QED 0.21
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: BDLPHNFWEAROFL-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of BCL-W (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki > 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 821.01, ALogP 6.21, HBA 11, HBD 1, PSA 131.6, QED 0.12
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: XMVAWGSQPHFXKU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal biotin-labeled BIM BH3 peptide (141 to 166 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for >=30 mins by fluorescence polarization
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 850.05, ALogP 6.05, HBA 11, HBD 1, PSA 134.84, QED 0.11
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: QZCMROJSSNRQQT-UJWBSGRQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 746.87, ALogP 1.61, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: QQUKFDYXKAFEKI-UJWBSGRQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 764.86, ALogP 1.75, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccc(Br)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: OHCPZTLEXGQYJG-UJWBSGRQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 825.77, ALogP 2.37, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: MNSNXOUQPSOGHN-ZWDYZTTJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 707.84, ALogP 1.13, HBA 6, HBD 8, PSA 228.39, QED 0.05
Compound (SMILES): CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: BVHVEJVRGYHQTC-XFTNXAEASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 698.79, ALogP -0.82, HBA 9, HBD 8, PSA 259.1, QED 0.04
Compound (SMILES): C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: XHCSBQBBGNQINS-DOTOQJQBSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human D5 receptor transiently expressed in HEK293 cells assessed as potentiation of EC20 dopamine-induced cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.41, ALogP 4.75, HBA 3, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): Cn1cc(-c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23)cn1
InChIKey: JTIOFEOXCFFWJI-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 415.5, ALogP 4.06, HBA 6, HBD 2, PSA 73.11, QED 0.52
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(N(C)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: UCZWHTSRFTVJRI-QHCPKHFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 415.54, ALogP 4.63, HBA 5, HBD 2, PSA 73.09, QED 0.62
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(S(=O)(=O)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: VTMZMKMCPQYOPV-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 450.56, ALogP 3.69, HBA 6, HBD 2, PSA 103.99, QED 0.6
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Cc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: KFEALFUIWDTBKJ-QHCPKHFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.53, ALogP 4.45, HBA 4, HBD 2, PSA 69.85, QED 0.64
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: GOYOLHWWQMGLGG-ZDUSSCGKSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.38, ALogP 4.49, HBA 4, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): Cc1cc2ccccc2c(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)n1
InChIKey: GSKQCADKMBMWTN-ZSHCYNCHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 3 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki > 8580 nM (pChEMBL 5.066999912261963)
Descriptors: MW 309.41, ALogP 2.36, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): Cn1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc21
InChIKey: HKKUYICHOOHPHK-IMRBUKKESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 3 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki > 8615 nM (pChEMBL 5.065000057220459)
Descriptors: MW 298.39, ALogP 1.39, HBA 4, HBD 2, PSA 58.95, QED 0.9
Compound (SMILES): CC(C)(NC(=O)[C@H]1[C@@H]2CNC[C@@H]21)c1noc2c(F)cccc12
InChIKey: WAEYURGKDVTCPM-IAZYJMLFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 2 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki > 9600 nM (pChEMBL 5.01800012588501)
Descriptors: MW 303.34, ALogP 1.78, HBA 4, HBD 2, PSA 67.16, QED 0.91
Compound (SMILES): Cc1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc2n1
InChIKey: LQCKJXUIGFQXBA-NHAGDIPZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 2 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki > 9630 nM (pChEMBL 5.015999794006348)
Descriptors: MW 310.4, ALogP 1.75, HBA 4, HBD 2, PSA 66.91, QED 0.91
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: VWFKACUYWYZVSW-RLLPEYFOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 352.47, ALogP 4.04, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4cc(F)ccc4Cl)CCC3)C(F)(F)F)cc12
InChIKey: PDEYZVGOCYDQJF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 498.86, ALogP 5.03, HBA 5, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1
InChIKey: ZYVXTMKTGDARKR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 429.53, ALogP 3.53, HBA 8, HBD 1, PSA 71.34, QED 0.52
Compound (SMILES): Cc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: VAXXXDBEUYQWBN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 210.24, ALogP 2.33, HBA 3, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): N#CC(c1ccccn1)c1ccnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIKey: OWFBVOZEDYNUHD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.43, ALogP 2.63, HBA 6, HBD 0, PSA 86.01, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: DXQQRCJKVWAXDC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 323.33, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)n1
InChIKey: UQPULIPFKDYVSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.36, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2cccc(C(F)(F)F)n2)C1
InChIKey: YEIDLEQRGTVNQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.33, ALogP 3.15, HBA 5, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)cs1
InChIKey: WXTKQYNUESPTFK-SNVBAGLBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 357.41, ALogP 3.07, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(-c4ccccc4)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: FONDHAXAYFJYSI-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 419.49, ALogP 4.42, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: QJNHNXFWOFSZPP-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 415.52, ALogP 4.59, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): Cc1cncc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: VWHSUJREXZPXOB-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(-c4ccc(F)cc4F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIKey: ZSIQAOCNFRWDNJ-OAHLLOKOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Substance P from human NK1R after 90 mins by scintillation counting analysis
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 519.6, ALogP 6.29, HBA 7, HBD 0, PSA 63.91, QED 0.28
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
InChIKey: BWTVMVHFJRFVFO-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells after 5 mins by patch-clamp assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 421.55, ALogP 4.66, HBA 7, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)C3)cs1
InChIKey: SSHIUOSPXKCYNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 407.52, ALogP 4.09, HBA 7, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(C(F)(F)F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIKey: OTGOCKFNIHTQCV-GFCCVEGCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.52, ALogP 5.37, HBA 7, HBD 0, PSA 63.91, QED 0.4
Compound (SMILES): CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
InChIKey: RMYVKGFVSAOUKW-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.61, ALogP 5.47, HBA 7, HBD 0, PSA 63.91, QED 0.41
Compound (SMILES): CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)co1
InChIKey: GYGRAOHPQAELJF-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.54, ALogP 5, HBA 7, HBD 0, PSA 77.05, QED 0.45
Compound (SMILES): Cc1csc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: WZHKQWSHHGMARO-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.55, ALogP 4.66, HBA 7, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): Cc1noc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: MPIGZKVWBCATSN-GFCCVEGCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.47, ALogP 3.58, HBA 8, HBD 0, PSA 89.94, QED 0.52
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: DHRKQJQSMYHSPN-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 422.54, ALogP 4.05, HBA 8, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
InChIKey: VYSGWFCGFKTGQC-WCWDXBQESA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of human recombinant CYP3A5 assessed as metabolism of 7-benzyloxy-4-trifluoromethylcoumarin to HFC after 30 mins by fluorescence assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 375.47, ALogP 4.8, HBA 4, HBD 3, PSA 75.71, QED 0.52
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-BOSRLCDASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-SBZVUBOMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: VTWYCQYMWJLMTC-WBXFWKJNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 521.67, ALogP 5.78, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1
InChIKey: ITDPHYUDGLCWQU-VAHXTSCQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.38, ALogP 2.99, HBA 6, HBD 1, PSA 73.64, QED 0.9
Compound (SMILES): Cc1coc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: UAFMDFJKXYVYRS-IXBGWNDUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP 3.3, HBA 6, HBD 1, PSA 73.64, QED 0.88
Compound (SMILES): Cc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: APXCHRRPLFZFMP-IXBGWNDUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 365.41, ALogP 3.3, HBA 6, HBD 1, PSA 73.64, QED 0.88
Compound (SMILES): Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: JYDYMWJEZLKIBS-CXMBCZLWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 364.42, ALogP 2.73, HBA 6, HBD 1, PSA 65.43, QED 0.89
Compound (SMILES): Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: OAFBAMRSEZLVDJ-CKMNQQOVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 379.43, ALogP 3.68, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: HVEVDFRWOQHAPJ-CKMNQQOVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.43, ALogP 3.68, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(C)c3)C[C@@H]12
InChIKey: AWKVMOUMPQXDPO-NPQNXCPHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.45, ALogP 3.12, HBA 6, HBD 1, PSA 65.43, QED 0.87