lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(/C=N/NC(N)=S)cc1
InChIKey: GHYBFTMRZWJKKV-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 207.3, ALogP 1.42, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): CCOC(=O)[C@H](C)NP(=O)(COc1cc(C)c(C)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC
InChIKey: UZWZCPWLKKLXON-HOTGVXAUSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.57, ALogP 3.94, HBA 8, HBD 2, PSA 115.85, QED 0.29
Compound (SMILES): Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)c2c(c1C)Cc1scnc1-2
InChIKey: JMEWMZJZKKQIDU-RBSBEOHCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 461.91, ALogP 6.69, HBA 6, HBD 0, PSA 57.65, QED 0.32
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](Cc3ccc(C[n+]4ccc5c(c4)[nH]c4ccccc45)cc3)ccc12
InChIKey: PCCMDKOLXSQKHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 146.55 nM (pChEMBL 6.829999923706055)
Descriptors: MW 440.55, ALogP 5.63, HBA 0, HBD 2, PSA 39.34, QED 0.33
Compound (SMILES): COc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(OC)cc45)ccc3c2c1.[Br-].[Br-]
InChIKey: YVHBEBMQSQQOGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 319.15 nM (pChEMBL 6.5)
Descriptors: MW 466.59, ALogP 5.42, HBA 2, HBD 2, PSA 57.8, QED 0.23
Compound (SMILES): Oc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(O)cc45)ccc3c2c1.[Br-].[Br-]
InChIKey: CZBRFXOZIFYTAN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 1629.3 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.53, ALogP 4.81, HBA 2, HBD 4, PSA 79.8, QED 0.22
Compound (SMILES): c1ccc2c3c([nH]c2c1)CN(CCCCCN1CCc2c([nH]c4ccccc24)C1)CC3
InChIKey: CVHWKCBSOHTLIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.58, ALogP 5.24, HBA 2, HBD 2, PSA 38.06, QED 0.43
Compound (SMILES): CC(C)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: QKHSYRCSYFWCMW-OBYDGYHJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 290.45, ALogP 2.8, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCCC1
InChIKey: VUHCMAVSZJDZHF-RDOIFFKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 330.52, ALogP 3.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)CN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: PGOYJAUWQHMNDQ-SVXFNXITSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 304.48, ALogP 3.05, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCC1
InChIKey: VCLACYIKLOXWGT-OIAUPDTQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 316.49, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCCCC1
InChIKey: NLFWQCWUWKPTTA-XIWZRWORSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 344.54, ALogP 3.97, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC(F)(F)F
InChIKey: RKVCILKGLURRPT-DUTNFGBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 330.39, ALogP 2.95, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CN1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: UEJJWXSLMSLCNQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.41, ALogP 3.74, HBA 3, HBD 2, PSA 64.68, QED 0.82
Compound (SMILES): CC(C)N1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: CTTPLPSKYRIAEA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.46, ALogP 4.52, HBA 3, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(C(=O)NCCN2CCCC2)c1
InChIKey: WNTQVRKHNMCWJS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.44, ALogP 4.18, HBA 3, HBD 3, PSA 73.47, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1
InChIKey: HENMDFWHGLFMNF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 450.58, ALogP 4.44, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5N)cc4F)c3s2)c1
InChIKey: JVNNQMKXIIVSCG-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.57, ALogP 5.65, HBA 9, HBD 2, PSA 112.88, QED 0.29
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: QWBMMYUQYVEPPM-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.48, ALogP 5.63, HBA 8, HBD 1, PSA 86.86, QED 0.31
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C(C)(C)C)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: CGLQYOUHMNTUAK-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 558.56, ALogP 6.85, HBA 8, HBD 1, PSA 86.86, QED 0.24
Compound (SMILES): Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2s1
InChIKey: GUGPWGWLXMBBBT-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): COC[C@H](C)N(Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1)C(C)=O
InChIKey: ABXAHAOCSWBNBG-QFIPXVFZSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 717.74, ALogP 8.73, HBA 8, HBD 1, PSA 98.58, QED 0.13
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
InChIKey: CIGNUCKEHATOKY-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 709.75, ALogP 7.49, HBA 9, HBD 2, PSA 115.21, QED 0.11
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
InChIKey: WLWPMTAGPLBRJQ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 645.64, ALogP 8.05, HBA 7, HBD 1, PSA 89.35, QED 0.18
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
InChIKey: JWQRJKUZDUQDNX-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 702.73, ALogP 7.99, HBA 8, HBD 1, PSA 92.59, QED 0.15
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(NC(=O)c6cnn(-c7ccccc7)c6C(F)(F)F)cc5F)c4s3)cc2)C1
InChIKey: LOYACYJWFBZPCW-SANMLTNESA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 714.74, ALogP 8.13, HBA 8, HBD 1, PSA 92.59, QED 0.16
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)nc1
InChIKey: UKRFXUSHZYFIGR-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 646.63, ALogP 7.45, HBA 8, HBD 1, PSA 102.24, QED 0.18
Compound (SMILES): COCCNC(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)nc1
InChIKey: ZWQGPGURLYBTGX-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 676.65, ALogP 7.12, HBA 9, HBD 2, PSA 120.26, QED 0.12
Compound (SMILES): CC(=O)N1CC=C(c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)CC1
InChIKey: XTBHHEIOMKZKGA-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 621.62, ALogP 7.32, HBA 7, HBD 1, PSA 89.35, QED 0.2
Compound (SMILES): COc1ccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccc(OC)c(OC)c2)cc1
InChIKey: FMTBZLXEDWDMRL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 548.47, ALogP 1.94, HBA 8, HBD 3, PSA 140.75, QED 0.39
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2cccs2)(C(F)(F)F)C(=O)N3)cc1OC
InChIKey: VSUHIAUOHDAOEY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 524.48, ALogP 2, HBA 8, HBD 3, PSA 131.52, QED 0.43
Compound (SMILES): COc1ccc(CCn2c(N)cc(=O)[nH]c2=S)cc1OC
InChIKey: BKQGOJCZGYSRSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.38, ALogP 1.75, HBA 6, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): CCCCn1c(N)c(NCC)c(=O)[nH]c1=O
InChIKey: PBVLBCUSOSAXLM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 226.28, ALogP 0.35, HBA 5, HBD 3, PSA 92.91, QED 0.68
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(OCCN3C4CCC3CC4)ccc1C2=O
InChIKey: WBLMHURFHUCHAL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.48, ALogP 4.08, HBA 6, HBD 1, PSA 81.34, QED 0.51
Compound (SMILES): CN(C)CCN(C)c1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: WUIPOKWUCKPSLZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 373.46, ALogP 2.94, HBA 6, HBD 1, PSA 75.35, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(NCCc3ccncc3)ccc1C2=O
InChIKey: SGCKFTQBQUYCKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 393.45, ALogP 3.99, HBA 6, HBD 2, PSA 93.79, QED 0.47
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(NCCc3ccccn3)ccc1C2=O
InChIKey: TYLFOJLVILICJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 393.45, ALogP 3.99, HBA 6, HBD 2, PSA 93.79, QED 0.47
Compound (SMILES): CC(C)N1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: XVMSTDBLFRGHSD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.47, ALogP 4.81, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): Fc1ccc(Cn2c(C3CCCN(C4CCCCC4)C3)nc3ccccc32)cc1
InChIKey: HJXPDUZXVIVZJB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.53, ALogP 5.74, HBA 3, HBD 0, PSA 21.06, QED 0.57
Compound (SMILES): COc1ccc(Cn2c(C3CCCN(C(C)C)C3)nc3ccccc32)cc1
InChIKey: BUNJVHAEMQLYJI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.51, ALogP 4.68, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): COc1ccc(Cn2c(C3CCCN(C4CCCCC4)C3)nc3ccccc32)cc1
InChIKey: YLEDBIZRBVHBJQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.57, ALogP 5.61, HBA 4, HBD 0, PSA 30.29, QED 0.55
Compound (SMILES): COc1ccc(Cn2c(C3CCCN(C4CCOCC4)C3)nc3ccccc32)cc1
InChIKey: WLXTZKAROJEVMI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.54, ALogP 4.45, HBA 5, HBD 0, PSA 39.52, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FFAZIHFCWAPFNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 441.96, ALogP 5.82, HBA 5, HBD 0, PSA 57.53, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCC[Si](C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: RBYHDOCLSOQXRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 458.03
Compound (SMILES): CC(C)(C)CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: ASQXDEJVNKEPTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.32, ALogP 6.26, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): C[Si](C)(C)CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: WSSFTSUIBUXGAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.39
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCCC2=O)CC1
InChIKey: DJHQIIXBVWGNBK-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 479, ALogP 2.63, HBA 5, HBD 1, PSA 94.99, QED 0.71
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2NCCCC2=O)CC1
InChIKey: IBJWVKWLASDSST-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 479.99, ALogP 1.75, HBA 6, HBD 2, PSA 107.02, QED 0.68
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCCCC2=O)CC1
InChIKey: COHCEVIBLCSAOK-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 493.03, ALogP 3.02, HBA 5, HBD 1, PSA 94.99, QED 0.69
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1
InChIKey: AZQFELJGVWYYNI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.99, ALogP 3.06, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): Cc1cc(OC[P@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)c2c(c1C)Cc1scnc1-2
InChIKey: JMEWMZJZKKQIDU-YRVHBCJASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 461.91, ALogP 6.69, HBA 6, HBD 0, PSA 57.65, QED 0.32
Compound (SMILES): Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3ccc(Cl)cc3)O2)c2c(c1C)Cc1scnc1-2
InChIKey: VCTMBHZQYKYSTO-RBSBEOHCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.91, ALogP 6.69, HBA 6, HBD 0, PSA 57.65, QED 0.32
Compound (SMILES): Cc1cc(OC[P@]2(=O)OCC[C@@H](c3ccc(Cl)cc3)O2)c2c(c1C)Cc1scnc1-2
InChIKey: VCTMBHZQYKYSTO-YRVHBCJASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 461.91, ALogP 6.69, HBA 6, HBD 0, PSA 57.65, QED 0.32
Compound (SMILES): COc1cccc([C@@H]2CCO[P@](=O)(COc3cc(C)c(C)c4c3-c3ncsc3C4)O2)c1
InChIKey: NNBCYIMUIAZCEX-WWOZWPLTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 457.49, ALogP 6.05, HBA 7, HBD 0, PSA 66.88, QED 0.34
Compound (SMILES): c1ccc2c3c([nH]c2c1)CN(CCCCCCCCCCN1CCc2c([nH]c4ccccc24)C1)CC3
InChIKey: MPNMJERUXOWHCO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 2897.34 nM (pChEMBL 5.539999961853027)
Descriptors: MW 482.72, ALogP 7.19, HBA 2, HBD 2, PSA 38.06, QED 0.22
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCC[n+]2ccc3c(c2)[nH]c2ccccc23)cc1
InChIKey: VCARLCOXSBWXJS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 563.64 nM (pChEMBL 6.25)
Descriptors: MW 331.46, ALogP 4.16, HBA 0, HBD 1, PSA 23.55, QED 0.39
Compound (SMILES): CCn1c2ccccc2c2ccncc21
InChIKey: BMGUCVPPDGYFRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 196.25, ALogP 3.21, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): CCn1c2ccccc2c2cc[n+](C)cc21.[I-]
InChIKey: CXOKYFSDDOJXHF-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 2018.37 nM (pChEMBL 5.699999809265137)
Descriptors: MW 211.29, ALogP 2.64, HBA 1, HBD 0, PSA 8.81, QED 0.55
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CCC(F)(F)F
InChIKey: ZXJJBDKQROYEER-BAPHQMLMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 344.42, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1Cc1ccc(Cl)cc1
InChIKey: VRELHTNUDCPQTL-SGRZJPDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.94, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): N#Cc1ccc(CN2CCC[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIKey: WUXGFQWDLDOSEJ-ROCCCLLUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 363.5, ALogP 3.46, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): N#Cc1cccc(CN2CCC[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)c1
InChIKey: SJDUUJUCSSUDED-ROCCCLLUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 363.5, ALogP 3.46, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CCO
InChIKey: NJIXITKIPGUHHS-BAPHQMLMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 292.42, ALogP 1.38, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): O=C(Nc1cccc(C(=O)NCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: SJNAYVPVMPRKLT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 426.56, ALogP 2.84, HBA 4, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1
InChIKey: SQMJHVNXPRIUQF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.44, ALogP 2.39, HBA 4, HBD 3, PSA 82.7, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1
InChIKey: IBCWSEGWQPUBDM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.88, ALogP 3.05, HBA 4, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1
InChIKey: FIBLRROHPLLOBZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.43, ALogP 3.41, HBA 4, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(C(=O)Nc2cccnc2)c1
InChIKey: NHKKPHUTLDROTB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.36, ALogP 5, HBA 3, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(NCCN3CCOCC3)ccc1C2=O
InChIKey: DSTDWPJEOBCICR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 401.47, ALogP 2.68, HBA 7, HBD 2, PSA 93.37, QED 0.53
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(NCCN3CCS(=O)(=O)CC3)ccc1C2=O
InChIKey: BJKOHLYVJHWNOD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 449.54, ALogP 2.08, HBA 8, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: XEDRPMHGWQSYFG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 399.5, ALogP 3.83, HBA 6, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): CCN1CCC(N(C)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: ZVFRNYFWZZIAIU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 413.53, ALogP 3.86, HBA 6, HBD 1, PSA 75.35, QED 0.55
Compound (SMILES): CCOCCn1c(C2CCCN(C3CCCCC3)C2)nc2ccccc21
InChIKey: AUCPKYPLGAVYAF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.53, ALogP 4.58, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): CCOCCn1c(C2CCCN(C3CCOCC3)C2)nc2ccccc21
InChIKey: WQOMZYPBVOXQJY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.5, ALogP 3.43, HBA 5, HBD 0, PSA 39.52, QED 0.74
Compound (SMILES): Cc1csc(Cn2c(C3CCCN(C4CCCCC4)C3)nc3ccccc32)n1
InChIKey: XJANDYKKEVAKFU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.59, ALogP 5.36, HBA 5, HBD 0, PSA 33.95, QED 0.6
Compound (SMILES): Cc1csc(Cn2c(C3CCCN(C4CCOCC4)C3)nc3ccccc32)n1
InChIKey: GYCWXDHHROKGSJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.56, ALogP 4.21, HBA 6, HBD 0, PSA 43.18, QED 0.66
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: AXIFLPLKZRNVDP-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp assay
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 323.42, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): COc1cccc([C@@H]2CCO[P@@](=O)(COc3cc(C)c(C)c4c3-c3ncsc3C4)O2)c1
InChIKey: NNBCYIMUIAZCEX-ADSBAMQRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 457.49, ALogP 6.05, HBA 7, HBD 0, PSA 66.88, QED 0.34
Compound (SMILES): Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3ccccn3)O2)c2c(c1C)Cc1scnc1-2
InChIKey: NCZRGOOBIMCMOT-YMGMXPECSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 428.45, ALogP 5.43, HBA 7, HBD 0, PSA 70.54, QED 0.4
Compound (SMILES): Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3cccnc3)O2)c2c(c1C)Cc1scnc1-2
InChIKey: MRZTZDFHFHGWFU-YMGMXPECSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 428.45, ALogP 5.43, HBA 7, HBD 0, PSA 70.54, QED 0.4
Compound (SMILES): Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3ccncc3)O2)c2c(c1C)Cc1scnc1-2
InChIKey: VIYHZEAFVCWOMU-YMGMXPECSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 428.45, ALogP 5.43, HBA 7, HBD 0, PSA 70.54, QED 0.4
Compound (SMILES): c1ccc2c(c1)c1ccncc1n2CCCCCn1c2ccccc2c2ccncc21
InChIKey: MRZCXQWEBCLSNO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.52, ALogP 6.56, HBA 4, HBD 0, PSA 35.64, QED 0.29
Compound (SMILES): c1ccc2c(c1)c1ccncc1n2CCCCCCCCCn1c2ccccc2c2ccncc21
InChIKey: JJAATQLWMKLMJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 288.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 460.63, ALogP 8.12, HBA 4, HBD 0, PSA 35.64, QED 0.19
Compound (SMILES): c1ccc2c(c1)c1ccncc1n2CCCCCCCCCCCCn1c2ccccc2c2ccncc21
InChIKey: UZFJUZQFALEJDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.71, ALogP 9.29, HBA 4, HBD 0, PSA 35.64, QED 0.15
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: GMAVZFBSPGPMAA-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 18.71 nM (pChEMBL 7.730000019073486)
Descriptors: MW 434.59, ALogP 5.42, HBA 2, HBD 0, PSA 17.62, QED 0.25
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1c1ccccn1
InChIKey: PVMVOQMCHKDLNM-CMPFZWEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 325.46, ALogP 2.99, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCOCC1
InChIKey: MBNQZQLPCFGXAR-RDOIFFKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 346.52, ALogP 2.82, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1(O)CCCC1
InChIKey: HJBKUCKETGHUJN-OIAUPDTQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 346.52, ALogP 2.7, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1(O)CCCCC1
InChIKey: KHFNNINHZIFWSS-RDOIFFKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 360.54, ALogP 3.09, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)N2CCC(N3CCOCC3)CC2)c1
InChIKey: KUFMOUMGUDMNEJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 442.95, ALogP 3.92, HBA 4, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)N2CCOCC2)c1
InChIKey: UBGOHCLUQIGIRN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 359.81, ALogP 3.46, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(C(=O)N2CCOCC2)c1
InChIKey: FXLJECICTXGAQU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.37, ALogP 3.82, HBA 3, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): COCCNC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: NQTFMYFDDUHKQX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.48, ALogP 3.15, HBA 3, HBD 3, PSA 79.46, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2F)CC1
InChIKey: PWLPJQPAOXJOML-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.4, ALogP 3.88, HBA 3, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=O)n2CCc2ccc(OC)c(OC)c2)C1
InChIKey: DEDJLQHOJRNWHF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.44, ALogP 1.39, HBA 7, HBD 2, PSA 88.59, QED 0.76
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2C)C1
InChIKey: GBMZHLRNFFQSQR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.48, ALogP 3.05, HBA 5, HBD 2, PSA 53.06, QED 0.82
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(C)c2)C1
InChIKey: FBTBESDYRPNJJO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.48, ALogP 3.05, HBA 5, HBD 2, PSA 53.06, QED 0.82
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(C)cc2)C1
InChIKey: IRLSRHULGMDHPH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.48, ALogP 3.05, HBA 5, HBD 2, PSA 53.06, QED 0.82
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(N3CCOCC3)ccc1C2=O
InChIKey: APTVDLWJMSPJIX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 358.4, ALogP 2.77, HBA 6, HBD 1, PSA 81.34, QED 0.59
Compound (SMILES): CN1CCN(c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: OHQBUEYIMQLWTE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 371.44, ALogP 2.69, HBA 6, HBD 1, PSA 75.35, QED 0.58
Compound (SMILES): CCN1CCN(c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: XLSSARDYBBWOGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 385.47, ALogP 3.08, HBA 6, HBD 1, PSA 75.35, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(N3CCN(CC4CC4)CC3)ccc1C2=O
InChIKey: CORFRTXQSXGXNV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 411.51, ALogP 3.47, HBA 6, HBD 1, PSA 75.35, QED 0.55
Compound (SMILES): CN1CCCN(c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: IDJNGOYBTYPVDN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 385.47, ALogP 3.08, HBA 6, HBD 1, PSA 75.35, QED 0.57
Compound (SMILES): CN1CCC[C@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: AXIFLPLKZRNVDP-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 6515 nM (pChEMBL 5.190000057220459)
Descriptors: MW 323.42, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): CCOCCn1c([C@@H]2CCCN(C)C2)nc2ccccc21
InChIKey: VWKIIEUSSJXADS-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 2.88, HBA 4, HBD 0, PSA 30.29, QED 0.79
Compound (SMILES): CCOCCn1c([C@H]2CCCN(C)C2)nc2ccccc21
InChIKey: VWKIIEUSSJXADS-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 2.88, HBA 4, HBD 0, PSA 30.29, QED 0.79
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccccn2)C1
InChIKey: KYIVOBNKSGAKNZ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 10336 nM (pChEMBL 4.989999771118164)
Descriptors: MW 306.41, ALogP 3.29, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): CN1CCC[C@H](c2nc3ccccc3n2Cc2ccccn2)C1
InChIKey: KYIVOBNKSGAKNZ-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 3.29, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): CCOCCn1c([C@@H]2CCCN(C3CCOCC3)C2)nc2ccccc21
InChIKey: WQOMZYPBVOXQJY-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 357.5, ALogP 3.43, HBA 5, HBD 0, PSA 39.52, QED 0.74
Compound (SMILES): Nc1nc(-c2ccco2)c2c(n1)-c1ccccc1C2=O
InChIKey: KHOCZGQEVMEBSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 263.26, ALogP 2.53, HBA 5, HBD 1, PSA 82.01, QED 0.57
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)c2c(n1)-c1ccccc1C2=O
InChIKey: KWBJJVJTBOQPSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 297.7, ALogP 3.18, HBA 5, HBD 1, PSA 82.01, QED 0.58
Compound (SMILES): CN(C)CCN(C)c1ccc(-c2nc(N)nc3c2C(=O)c2ccccc2-3)o1
InChIKey: PYVMVOYKFZPUEW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 363.42, ALogP 2.53, HBA 7, HBD 1, PSA 88.49, QED 0.58
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(Cl)cc3)n2)c1
InChIKey: OQJKUODFNJUYDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.84, ALogP 4.23, HBA 6, HBD 1, PSA 102.1, QED 0.57
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: QKANMMQGZZPRTO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.4, ALogP 4.59, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(C)cc3)n2)c1
InChIKey: ZOLVWMHDSPUVRY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.43, ALogP 3.88, HBA 6, HBD 1, PSA 102.1, QED 0.6
Compound (SMILES): Cc1cc(OC[P@]2(=O)OCC[C@H](c3cccnc3C)O2)c2c(c1C)Cc1scnc1-2
InChIKey: WPASHFXVTJYQPC-LBEKAKSKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 442.48, ALogP 5.74, HBA 7, HBD 0, PSA 70.54, QED 0.38
Compound (SMILES): Cc1ccc([C@@H]2CCO[P@](=O)(COc3cc(C)c(C)c4c3-c3ncsc3C4)O2)cn1
InChIKey: XXGHMIJYQJJVNZ-RBSBEOHCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 442.48, ALogP 5.74, HBA 7, HBD 0, PSA 70.54, QED 0.38
Compound (SMILES): Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3cccnc3C)O2)c2c(c1C)Cc1scnc1-2
InChIKey: WPASHFXVTJYQPC-RBSBEOHCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.48, ALogP 5.74, HBA 7, HBD 0, PSA 70.54, QED 0.38
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: XMKDGHAPOACCAU-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 0.507 nM (pChEMBL 9.289999961853027)
Descriptors: MW 490.7, ALogP 6.98, HBA 2, HBD 0, PSA 17.62, QED 0.15
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: PTELGLXYQYQULE-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 3.963 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.78, ALogP 8.15, HBA 2, HBD 0, PSA 17.62, QED 0.11
Compound (SMILES): CN1CCc2c(n(CCCCCCCCCn3c4c(c5ccccc53)CCN(C)C4)c3ccccc23)C1
InChIKey: JADBPNYNHZGHDV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 37.67 nM (pChEMBL 7.420000076293945)
Descriptors: MW 496.74, ALogP 7, HBA 4, HBD 0, PSA 16.34, QED 0.22
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc(CN(C)C)ccn4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: HOBGKBHHIDPMBD-AATRIKPKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 534.45, ALogP 6.8, HBA 7, HBD 1, PSA 83.3, QED 0.27
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccc(CN(C)C)cn4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: NSFMUOCUFKWQKN-SOFGYWHQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 534.45, ALogP 6.8, HBA 7, HBD 1, PSA 83.3, QED 0.27