lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)nc1
InChIKey: LPCZNZVTHJYCCU-CYBMUJFWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC-4 (2 to 1084) expressed in baculovirus infected Sf9 cells using acetyl-Gly-Ala-Lys(E-trifluoroacetyl)-AMC as substrate after2 hrs by fluorescence microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.41, ALogP 3.4, HBA 6, HBD 1, PSA 84.15, QED 0.63
Compound (SMILES): CCN(CC)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)nc1
InChIKey: VOSBDRADKHZBAZ-SNVBAGLBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC-4 (2 to 1084) expressed in baculovirus infected Sf9 cells using acetyl-Gly-Ala-Lys(E-trifluoroacetyl)-AMC as substrate after2 hrs by fluorescence microplate reader analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.36, ALogP 2.61, HBA 6, HBD 1, PSA 84.15, QED 0.81
Compound (SMILES): FC(F)(F)c1nc(-c2cnc(NCc3cccnc3)nc2)no1
InChIKey: ALZUIFJAXCAFHL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC-4 (2 to 1084) expressed in baculovirus infected Sf9 cells using acetyl-Gly-Ala-Lys(E-trifluoroacetyl)-AMC as substrate after2 hrs by fluorescence microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.25, ALogP 2.55, HBA 7, HBD 1, PSA 89.62, QED 0.79
Compound (SMILES): CC(=O)Oc1cc(C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC(C)=O)c1OC(C)=O
InChIKey: TVTKJGGUCHKSEU-IGKNDFSCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using maltose as substrate assessed as D-glucose release from substrate preincubated for 15 mins measured after 60 mins
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 471.42, ALogP -1.97, HBA 12, HBD 5, PSA 198.15, QED 0.22
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC(C)=O
InChIKey: ORWGLTVVJUYBTM-OEAFFKCNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Competitive inhibition of rat intestinal maltase using maltose as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 439.42, ALogP -1.49, HBA 10, HBD 5, PSA 171.85, QED 0.19
Compound (SMILES): O=C(N/N=C/c1ccccc1)Nc1ccncc1
InChIKey: AZVZKBWWICYDKQ-XNTDXEJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 240.27, ALogP 2.24, HBA 3, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccccc1O)Nc1ccncc1
InChIKey: UCDUYUHBSRPAQF-OQLLNIDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 256.26, ALogP 1.94, HBA 4, HBD 3, PSA 86.61, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)Nc1ccncc1
InChIKey: KYHXKWDXJRGIMV-OVCLIPMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.26, ALogP 1.65, HBA 5, HBD 4, PSA 106.84, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2ccncc2)cc1
InChIKey: ZZYHSQUEYLZWSM-MHWRWJLKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 270.29, ALogP 2.25, HBA 4, HBD 2, PSA 75.61, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2ccncc2)cc1OC
InChIKey: BUYKIHNWCJPNLT-LICLKQGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 300.32, ALogP 2.25, HBA 5, HBD 2, PSA 84.84, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)Nc2ccncc2)ccc1O
InChIKey: JOPUUEPBDBDCNF-CXUHLZMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 286.29, ALogP 1.95, HBA 5, HBD 3, PSA 95.84, QED 0.59
Compound (SMILES): O=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccncc1
InChIKey: GYGIBXHJGSWTKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 316.36, ALogP 3.66, HBA 3, HBD 2, PSA 66.38, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)Nc1ccncc1)c1ccc(O)cc1
InChIKey: KODLYXQOPZUKPJ-LICLKQGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 270.29, ALogP 2.33, HBA 4, HBD 3, PSA 86.61, QED 0.59
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
InChIKey: ORJVQPIHKOARKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2R (unknown origin) transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1-3
InChIKey: SYKWSIUDXOQIDR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH23390 from D1 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 397.19 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CN(C)CCc1cc(O)c(O)c2c1ccc1ccccc12
InChIKey: KDGLPBJRODNQHP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH23390 from D1 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 6194.41 nM (pChEMBL 5.210000038146973)
Descriptors: MW 281.36, ALogP 3.51, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): Cl.N[C@@H]1C[C@H]1CC(=O)O
InChIKey: TXHWYCAFUCZXHZ-RFKZQXLXSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 115.13, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CC(C)C(O)CCC(C)C(O)CCC(C)C(O)CCC(OCCCCc1cn(CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(C)CCC(O)C(C)CCC(O)C(C)C
InChIKey: QDLTWIOGPLJXQJ-OJZOHNMOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1381.86
Compound (SMILES): CC(C)C(O)CCC(C)C(O)CCC(C)C(CCC(O)C(C)CCC(O)C(C)CCC(OCCCCc1cn(CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(C)C)OCCCCc1cn(CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1
InChIKey: SDCXHZWWIVATCT-DXPBVPIUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 2244.9
Compound (SMILES): CCCCc1cn(CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1
InChIKey: IDGVULGQFHSPQT-NLGMLVJOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1194.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(O)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)CCC(O)C(C)CCC(O)C(C)C)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MWVQSTGUKQDQFU-SUSIORCISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1711.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(C)C(O)CCC(C)C(O)CCC(OCCCCc2cn(CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)nn2)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)C)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OGBNOURGIRHAGY-IFDXIUSCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 2903.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: OWNAHMUULQHDLL-YRGXULDVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1744
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(O)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)CCC(O)C(C)CCC(O)C(C)C)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: HAFZNLXHOKDVCC-FGURVUBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2342.95
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(C)C(O)CCC(C)C(O)CCC(OCCCCc2cn(CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)C(C)C)nn2)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)C)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: QKVBALZBVSGDPV-IQHWBRAFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 4167.07
Compound (SMILES): CC(=O)NCCCC(CCCNC(C)=O)(NC(=O)CNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(=O)NCCC(N)=O
InChIKey: MMXGLOIIDJMFFA-DEXNBPDVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1207.37
Compound (SMILES): CC(=O)NCC(=O)NC(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)(CCCNC(=O)Cn1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(=O)NCCC(N)=O
InChIKey: GOIGVIXTKCXTKQ-AAIUOORRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1972.22
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JPJZDOOCHAXOHX-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.47, ALogP 5.39, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: GSJRIJNVASEMGE-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.44, ALogP 4.59, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JRESZLRLRZIQBU-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.46, ALogP 4.79, HBA 7, HBD 0, PSA 70.65, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCc1ccccc1
InChIKey: MLGPKWUKOQAAGI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 345.57, ALogP 6.78, HBA 1, HBD 1, PSA 29.1, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: FIQGQTITXPTKIY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 375.6, ALogP 6.79, HBA 2, HBD 1, PSA 38.33, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1
InChIKey: IXODJGLAVBPVSW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.62, ALogP 7.56, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: ZMKZIKHBSPDWEF-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 60 mins before substrate addition by fluorescence assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.64, ALogP 7.35, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: YJWLCIANOBCQGW-HZJYTTRNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 expressed in CHO-K1 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 369.59, ALogP 7.12, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): Fc1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: SBONIOISLSSPAT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 264.3, ALogP 3.87, HBA 2, HBD 0, PSA 25.78, QED 0.72
Compound (SMILES): FC(F)(F)c1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: QLDCQMQOZTWXGF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 314.31, ALogP 4.75, HBA 2, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): COc1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: CMSQNLDQTGRNCM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 276.34, ALogP 3.74, HBA 3, HBD 0, PSA 35.01, QED 0.73
Compound (SMILES): Oc1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: NYYKVRQYEZLJQF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 262.31, ALogP 3.44, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): c1ccc(-c2cncc(Cc3ccc(-c4ccccc4)nc3)c2)cc1
InChIKey: GVIQYPDPVMBMME-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 322.41, ALogP 5.4, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): c1ccc(-c2ccc(Oc3cccnc3)cn2)cc1
InChIKey: RBBDOLIQPHVADY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 248.29, ALogP 3.94, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): c1ccc(-c2ccc(Nc3cccnc3)cn2)cc1
InChIKey: UQEPBYOPDRZWME-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 247.3, ALogP 3.89, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CC(c1ccc(-c2ccccc2)nc1)n1ccnc1
InChIKey: FXEVLBPOBBGUKB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 249.32, ALogP 3.55, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CCC(c1ccc(-c2ccccc2)nc1)n1ccnc1
InChIKey: HKIJRPFJYWOWOI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 263.34, ALogP 3.94, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): c1ccc(-c2ccc(C(C3CC3)n3ccnc3)cn2)cc1
InChIKey: RYRXUQCFPUTTCL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 275.36, ALogP 3.94, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CC(C)C(c1ccc(-c2ccccc2)nc1)n1ccnc1
InChIKey: OHJKAZOYLPCFSM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 277.37, ALogP 4.19, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): c1ccc(-c2ccc(C(c3ccco3)n3ccnc3)cn2)cc1
InChIKey: NVZQDUKXBDWFDM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.35, ALogP 4.18, HBA 4, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cn2)cc1
InChIKey: KSDCTOSTPCSIPT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 311.39, ALogP 4.58, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CC(c1ccc(-c2ccsc2)nc1)n1ccnc1
InChIKey: PFSBZWQJDUUIAA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 255.35, ALogP 3.62, HBA 4, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): c1cn(C(c2ccc(-c3ccsc3)nc2)C2CC2)cn1
InChIKey: KIMDFMHBHQIIJZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 281.38, ALogP 4.01, HBA 4, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CC(c1ccc(-c2cccc3ccccc23)nc1)n1ccnc1
InChIKey: ZSGQKBWJAXFBSD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 299.38, ALogP 4.71, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1ccc2c(-c3ccc(C(C4CC4)n4ccnc4)cn3)cccc2c1
InChIKey: HNRDWGMIZLZSQA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 325.42, ALogP 5.1, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)nn2)cc1
InChIKey: WHEQGRNZXYQYLX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 236.28, ALogP 2.39, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): c1ccc(-c2cnc(Cn3ccnc3)cn2)cc1
InChIKey: AKEIBXIEPQMVKJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 236.28, ALogP 2.39, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): c1ccc(-c2ncc(Cn3ccnc3)cn2)cc1
InChIKey: CDVPUTZXLIZUCS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 236.28, ALogP 2.39, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): c1ccc(-c2ncc(Cn3ccnc3)c3ccccc23)cc1
InChIKey: AHXRASNOLZDORX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1ccc(-c2ccc(Cc3cccnc3)cn2)cc1
InChIKey: AVUOTDMJPVSEJC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 246.31, ALogP 3.73, HBA 2, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): c1ccc(-c2ccc(Cc3ccncc3)cn2)cc1
InChIKey: HYJMFEOCSVZZMH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 246.31, ALogP 3.73, HBA 2, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): c1ccc(-c2ccc(Cc3cncc4ccccc34)cn2)cc1
InChIKey: LPRYWGVPSXLATN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 296.37, ALogP 4.89, HBA 2, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(Cc3cncnc3)cn2)cc1
InChIKey: YDOLRMXQHPZXPF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 247.3, ALogP 3.13, HBA 3, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): Cc1ccncc1Cc1ccc(-c2ccccc2)nc1
InChIKey: SKQASMWVGNVPQC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 260.34, ALogP 4.04, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): Cc1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: FLLIVPRKOUZFTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy trifluoromethylcoumarin as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 260.34, ALogP 4.04, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): NC(=O)c1cncc(Cc2ccc(-c3ccccc3)nc2)c1
InChIKey: YHRFGYWVBGCSDE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 289.34, ALogP 2.83, HBA 3, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccccc2)/C(=C/c2ccccc2)C1
InChIKey: BCBPTKMBLADSLS-QGOAFFKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.51, ALogP 3.88, HBA 2, HBD 2, PSA 27.3, QED 0.81
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccccc2C)/C(=C/c2ccccc2C)C1
InChIKey: AQDAARKFMNDVFK-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 389.57, ALogP 4.5, HBA 2, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1
InChIKey: HMJVKWMYVZISOH-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 430.4, ALogP 5.19, HBA 2, HBD 2, PSA 27.3, QED 0.66
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccccc2F)/C(=C/c2ccccc2F)C1
InChIKey: IQROGLXWSXUNFD-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 397.49, ALogP 4.16, HBA 2, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccccc2OC)/C(=C/c2ccccc2OC)C1
InChIKey: MXMHHGBTBKYBAD-GHRIWEEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 421.57, ALogP 3.9, HBA 4, HBD 2, PSA 45.76, QED 0.71
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2cccc([N+](=O)[O-])c2)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIKey: FPBKOUVFIIAERM-CXUHLZMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.51, ALogP 3.7, HBA 6, HBD 2, PSA 113.58, QED 0.4
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1
InChIKey: KEPFYNITFCEJQR-LFIBNONCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.49, ALogP 4.16, HBA 2, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccc(Cl)cc2Cl)/C(=C/c2ccc(Cl)cc2Cl)C1
InChIKey: LKCZTWBWDSEGPM-NTUHNPAUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 499.29, ALogP 6.49, HBA 2, HBD 2, PSA 27.3, QED 0.47
Compound (SMILES): S=C1NC2=C(CN(CCN3CCOCC3)C/C2=C\c2ccccc2)C(c2ccccc2)N1
InChIKey: DBWZUCCIKZXVMG-OQKWZONESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.62, ALogP 3.19, HBA 4, HBD 2, PSA 39.77, QED 0.69
Compound (SMILES): Cc1ccccc1/C=C1\CN(CCN2CCOCC2)CC2=C1NC(=S)NC2c1ccccc1C
InChIKey: BOWPYZFASDERDV-HAVVHWLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 474.67, ALogP 3.81, HBA 4, HBD 2, PSA 39.77, QED 0.64
Compound (SMILES): S=C1NC2=C(CN(CCN3CCOCC3)C/C2=C\c2ccccc2Cl)C(c2ccccc2Cl)N1
InChIKey: NWJGZWBAKJADAH-XDJHFCHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 515.51, ALogP 4.5, HBA 4, HBD 2, PSA 39.77, QED 0.57
Compound (SMILES): Fc1ccccc1/C=C1\CN(CCN2CCOCC2)CC2=C1NC(=S)NC2c1ccccc1F
InChIKey: YJVINRBJQHOFOJ-XDJHFCHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 482.6, ALogP 3.47, HBA 4, HBD 2, PSA 39.77, QED 0.64
Compound (SMILES): COc1ccccc1/C=C1\CN(CCN2CCOCC2)CC2=C1NC(=S)NC2c1ccccc1OC
InChIKey: FIYQCXGGSVRMQS-HEHNFIMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 506.67, ALogP 3.21, HBA 6, HBD 2, PSA 58.23, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(C2NC(=S)NC3=C2CN(CCN2CCOCC2)C/C3=C\c2cccc([N+](=O)[O-])c2)cc1
InChIKey: IMROSJFJTFKOFI-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 536.61, ALogP 3.01, HBA 8, HBD 2, PSA 126.05, QED 0.31
Compound (SMILES): Cc1ccc(/C=C2\CN(CCN3CCOCC3)CC3=C2NC(=S)NC3c2ccc(C)cc2)cc1
InChIKey: LIQHMFVEVUTJFS-JJIBRWJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 474.67, ALogP 3.81, HBA 4, HBD 2, PSA 39.77, QED 0.64
Compound (SMILES): S=C1NC2=C(CN(CCN3CCOCC3)C/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIKey: FRRTUQOUHUKIRG-HMMYKYKNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 515.51, ALogP 4.5, HBA 4, HBD 2, PSA 39.77, QED 0.57
Compound (SMILES): Fc1ccc(/C=C2\CN(CCN3CCOCC3)CC3=C2NC(=S)NC3c2ccc(F)cc2)cc1
InChIKey: PPWUQMCSBGYBRD-HMMYKYKNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 482.6, ALogP 3.47, HBA 4, HBD 2, PSA 39.77, QED 0.64
Compound (SMILES): S=C1NC2=C(CN(CCN3CCOCC3)C/C2=C\c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2Cl)N1
InChIKey: AKZKQACYKVBMID-GZTJUZNOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 584.4, ALogP 5.8, HBA 4, HBD 2, PSA 39.77, QED 0.43
Compound (SMILES): COc1ccc(C(=O)CNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc2ccccc2)cc1
InChIKey: QZSFWXXFHHBQTB-QFIPXVFZSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 using KI179 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 485.61, ALogP 3.4, HBA 6, HBD 3, PSA 105.76, QED 0.23
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc3ccccc3)c2c1
InChIKey: NAQYYLDGRRJWKO-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 using KI179 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 510.66, ALogP 4.24, HBA 5, HBD 4, PSA 104.48, QED 0.2
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1
InChIKey: XYGZAKFJQKCMPT-DSITVLBTSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 using KI179 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 568.7, ALogP 2.35, HBA 7, HBD 4, PSA 137.07, QED 0.16
Compound (SMILES): CN1N=C(c2ccc(O)cc2O)CC1c1ccc(F)cc1
InChIKey: PWCUXLCHLIAMBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 286.31, ALogP 3.02, HBA 4, HBD 2, PSA 56.06, QED 0.89
Compound (SMILES): Cc1ccccc1C1CC(c2ccc(O)cc2O)=NN1C
InChIKey: BXCPXQFMCGYSKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.34, ALogP 3.19, HBA 4, HBD 2, PSA 56.06, QED 0.89
Compound (SMILES): CN1N=C(c2ccc(O)cc2O)CC1c1ccccc1Cl
InChIKey: FOKCUXSBXKVVKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.76, ALogP 3.53, HBA 4, HBD 2, PSA 56.06, QED 0.89
Compound (SMILES): CN1N=C(c2ccc(O)cc2O)CC1c1cccc(Cl)c1
InChIKey: HRDLYKLTNMIJLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 302.76, ALogP 3.53, HBA 4, HBD 2, PSA 56.06, QED 0.89
Compound (SMILES): CN1N=C(c2ccc(O)cc2O)CC1c1ccc(Cl)cc1
InChIKey: HFHWYLAUMSLTRE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 302.76, ALogP 3.53, HBA 4, HBD 2, PSA 56.06, QED 0.89
Compound (SMILES): CN1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: UBPZVVRXUMEVQF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 236.32, ALogP 3.47, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): CN1N=C(c2ccccc2)CC1c1ccccc1F
InChIKey: BOHLONAPEIKTQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.31, ALogP 3.61, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): CN1N=C(c2ccccc2)CC1c1cccc(F)c1
InChIKey: FIAJGJKNQBHJPO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 254.31, ALogP 3.61, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): CN1N=C(c2ccccc2)CC1c1ccc(F)cc1
InChIKey: HFWSJTZZJXETQT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 254.31, ALogP 3.61, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): Cc1ccccc1C1CC(c2ccccc2)=NN1C
InChIKey: QQTCRYBJQHFLAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 250.34, ALogP 3.78, HBA 2, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C)cc1
InChIKey: LGGKWBLAJGNGQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 250.34, ALogP 3.78, HBA 2, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): CN1N=C(c2ccccc2)CC1c1cccc(Cl)c1
InChIKey: SZYNJYNLKVJZCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 50990 nM (pChEMBL 4.289999961853027)
Descriptors: MW 270.76, ALogP 4.12, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): Cc1ccccc1C1CC(c2ccc(O)cc2)=NN1C
InChIKey: LTKWSMIKJSNKPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 21870 nM (pChEMBL 4.659999847412109)
Descriptors: MW 266.34, ALogP 3.48, HBA 3, HBD 1, PSA 35.83, QED 0.9
Compound (SMILES): Cc1cccc(C2CC(c3ccc(O)cc3)=NN2C)c1
InChIKey: CSSWFQGROCXZGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 16330 nM (pChEMBL 4.789999961853027)
Descriptors: MW 266.34, ALogP 3.48, HBA 3, HBD 1, PSA 35.83, QED 0.9
Compound (SMILES): Cc1ccc(C2CC(c3ccc(O)cc3)=NN2C)cc1
InChIKey: MFKWYYUBKVJOGN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 266.34, ALogP 3.48, HBA 3, HBD 1, PSA 35.83, QED 0.9
Compound (SMILES): CN1N=C(c2ccc(O)cc2)CC1c1ccccc1Cl
InChIKey: QQZCOFHXAFUDRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect BTI-TN-5B1-4 cells assessed as p-tyramine conversion to H2O2 by fluorescence assay
Measurement: IC50 = 11820 nM (pChEMBL 4.929999828338623)
Descriptors: MW 286.76, ALogP 3.83, HBA 3, HBD 1, PSA 35.83, QED 0.91