lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc(-c2cnc(NC[C@@H](N)Cc3ccc(C(F)(F)F)cc3)s2)cc1
InChIKey: BHMIRPVVPZIEGW-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 420.46, ALogP 3.91, HBA 5, HBD 3, PSA 94.03, QED 0.54
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3c(c2)CNC3=O)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: UFEUMFPFVBUZRR-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 432.47, ALogP 4.05, HBA 5, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(-c2ccncc2)c(-c2cccc(F)c2)n1
InChIKey: NTDOSIOCCLEQMK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 307.33, ALogP 3.91, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccc(F)cc2)n1)C1CC1
InChIKey: WNNJUBCDKKEQRA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 333.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccccn2)n1)C1CC1
InChIKey: OHTMLKHQLZWGCY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 316.36, ALogP 3.55, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cccnc2)n1)C1CC1
InChIKey: IXDJXWJKKWGXEB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 316.36, ALogP 3.55, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccncc2)n1)C1CC1
InChIKey: YDGZTEVHLPBBGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 316.36, ALogP 3.55, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccncn2)n1)C1CC1
InChIKey: RKZCVMYYPOBFIR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): CC1=NNC(=O)/C1=N\Nc1ccccc1Cl
InChIKey: GCFOFUWHRPNGJP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 236.66, ALogP 1.61, HBA 4, HBD 2, PSA 65.85, QED 0.77
Compound (SMILES): CC(C)C1=NNC(=O)/C1=N\Nc1ccccc1Cl
InChIKey: LDROHVOXONUDTC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 264.72, ALogP 2.25, HBA 4, HBD 2, PSA 65.85, QED 0.82
Compound (SMILES): O=C1NN=C(c2ccccn2)/C1=N/Nc1ccccc1Cl
InChIKey: KFADHJWWOZAJPQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 299.72, ALogP 2.04, HBA 5, HBD 2, PSA 78.74, QED 0.85
Compound (SMILES): O=C1NN=C(c2cccnc2)/C1=N/Nc1ccccc1Cl
InChIKey: OKHACMSLTMIQKI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.72, ALogP 2.04, HBA 5, HBD 2, PSA 78.74, QED 0.85
Compound (SMILES): O=C1NN=C(c2ccncc2)/C1=N/Nc1ccccc1Cl
InChIKey: NYVGYTBEZXYMJT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.72, ALogP 2.04, HBA 5, HBD 2, PSA 78.74, QED 0.85
Compound (SMILES): O=C1NN=C(c2ccccc2)/C1=N/Nc1ccccc1Cl
InChIKey: JWAMMJIEHZJNFI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 298.73, ALogP 2.64, HBA 4, HBD 2, PSA 65.85, QED 0.86
Compound (SMILES): COc1cccc(C2=NNC(=O)/C2=N\Nc2ccccc2Cl)c1
InChIKey: UUNSXPULQSVJJW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 328.76, ALogP 2.65, HBA 5, HBD 2, PSA 75.08, QED 0.85
Compound (SMILES): CCN(CC)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12
InChIKey: NMBXQMWMSXBPRP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.91, ALogP 3.61, HBA 7, HBD 0, PSA 80.46, QED 0.49
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2cc(Cl)ccc23)cc1
InChIKey: CYNGGCKWFXVKRR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 477.98, ALogP 4.94, HBA 7, HBD 1, PSA 89.25, QED 0.37
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2OC)c2cc(Cl)ccc23)cc1
InChIKey: RYKZAWJXIAXRFG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508, ALogP 4.95, HBA 8, HBD 1, PSA 98.48, QED 0.33
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccc(OC)c2)c2cc(Cl)ccc23)cc1
InChIKey: IMSHSBNUQUNIRH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 508, ALogP 4.95, HBA 8, HBD 1, PSA 98.48, QED 0.33
Compound (SMILES): COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: CCTUIJCXTCZORF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508, ALogP 5, HBA 8, HBD 1, PSA 98.48, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(S(=O)(=O)c1cccc(F)c1)cn2C1CCCNC1
InChIKey: NFVSQUPZIYCBJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 388.46, ALogP 3.55, HBA 5, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c(S(=O)(=O)c1cccc(F)c1)cn2C1CCCN(C)C1
InChIKey: UARNXWMBTDEUME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 402.49, ALogP 3.89, HBA 5, HBD 0, PSA 51.54, QED 0.66
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)c3cccc(F)c3)c3cc(OC)ccc32)C1
InChIKey: ANKIDBINXHGJGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.52, ALogP 4.28, HBA 5, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCCNC2)c2ccc(F)cc12
InChIKey: HDORTSZBIXHHAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.43, ALogP 3.68, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1cn(C2CCCNC2)c2ccccc12
InChIKey: LIBUOJHNQOIQIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 390.51, ALogP 4.55, HBA 4, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccc(Br)cc4)ccc3N(C)[C@@H]12
InChIKey: CXIMFWAAULSTAF-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 168.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.32, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4cccc(Cl)c4)ccc3N(C)[C@@H]12
InChIKey: ZNXQOPMLFXVWJX-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 371.87, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4cccc(C#N)c4)ccc3N(C)[C@@H]12
InChIKey: AYTBHOFELXSNHQ-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 441.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 362.43, ALogP 3.54, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4Cl)ccc3N(C)[C@@H]12
InChIKey: KRLSZAWPQHIBFP-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 264.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.87, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(C(=O)c2ccccc2)cc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SSPYRQDCPZQEBX-LWJOARRHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1182.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OGNWPDVTXMDCHR-PYRLQILWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1186.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: BXRVAHMUUBZAPK-RUFDXANVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1097.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IANMQZMQGQLRSI-LTTXXCTBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1101.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PXNIGPMZOUUXMA-FSKISDTGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1154.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SMLIEFKCEBMVHX-YUDJOFGFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1158.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MWDKLXCZOUJAAA-RVGMRRLESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 1090.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XEVYJHBBMMEEGU-KOTWUFNXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 1094.21
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: HJAYKLRIAQENCG-NLHFOPIXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1140.31
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: SNWKXBZXLCHRMD-PSTHHSQNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1144.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: POSUCKBOIUNSAC-KYOUMEAESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 1116.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WLXZQUVFMNLJFO-PJHJYBEDSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1120.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SBVNDSSUMLJCNQ-RUFDXANVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1156.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SGNVIMKZLNQFQY-LTTXXCTBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1160.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: CLBUUAFJDOTEBS-AAVPAQJNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1106.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)O
InChIKey: KSJIPXWEUUGTIY-LNEAKYCGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from human AT1 receptor N111G constitutively active mutant expressed in CHO cells by gamma counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1110.21
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N3C2CCCC2)cc1
InChIKey: MGJPRRTVLNDLQA-KDURUIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 376.57, ALogP 3.76, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)(O)C3)cc1
InChIKey: XIYKXNLPFUZIOT-OKILXGFUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 339.46, ALogP 1.98, HBA 4, HBD 2, PSA 77.84, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@@]2(C)CC(O)(O)C3)cc1
InChIKey: NMFVUIZOWMLQAA-PBHICJAKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 353.48, ALogP 2.37, HBA 4, HBD 2, PSA 77.84, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)C3)cc1
InChIKey: DJLICOBFOFJIQN-YIONKMFJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.46, ALogP 2.66, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: WBICJTMCMWVMAJ-XYPWUTKMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.49, ALogP 3.31, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VWODTBOQFNUCFF-XNSMRCHSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 924.4, ALogP 6.61, HBA 14, HBD 2, PSA 188.18, QED 0.08
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCOC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JAGXFUWBZQRICT-KSUMLHGQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 897.33, ALogP 6.26, HBA 15, HBD 1, PSA 185.38, QED 0.07
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2Cc1ccc(Br)cc1
InChIKey: UPYXWOBDSLCTIX-JZFWFDOJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 869.76, ALogP 7.18, HBA 12, HBD 1, PSA 142.01, QED 0.11
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: UVMZWTGQSRZSQY-WHXLMVBCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 772.89, ALogP 5.76, HBA 11, HBD 2, PSA 156.95, QED 0.13
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c3ccc(-c5ccccc5)c(F)c3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: HMCMYNRJZRRAIZ-YGAFGDHRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 810.87, ALogP 6.36, HBA 11, HBD 2, PSA 156.95, QED 0.1
Compound (SMILES): COc1ccc2cc([C@@H](C)C(=O)NCCCCNC(=O)CCC(=O)O[C@@H]3c4cc5c(cc4[C@H](c4cc(OC)c(OC)c(OC)c4)[C@@H]4C(=O)OC[C@H]43)OCO5)ccc2c1
InChIKey: ZIZNAZCSAFFZHQ-WCNAGMSRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 796.87, ALogP 5.72, HBA 12, HBD 2, PSA 166.18, QED 0.1
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c3cccc(C(=O)c5ccccc5)c3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: VYMSOJINPHSSSE-UTLYFPIKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 820.89, ALogP 5.79, HBA 12, HBD 2, PSA 174.02, QED 0.07
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)CCC(=O)NC[C@H](C)c3ccccc3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: YEYYDLWBJXEDBE-TTYSWIRTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 631.68, ALogP 4.66, HBA 10, HBD 1, PSA 127.85, QED 0.3
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: MYYHPWVXRPLYMD-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 491.51, ALogP 5.84, HBA 2, HBD 1, PSA 56.41, QED 0.39
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: LGKIWGDJKNJYMG-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 441.51, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: GGUUYQBMWBFCFQ-IBGZPJMESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.52, ALogP 4.82, HBA 2, HBD 1, PSA 56.41, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIKey: WGTCBXOFOSMWEQ-IBGZPJMESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YKSOYOBAOKSFBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 477.99, ALogP 3.4, HBA 3, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ABYRMVVDOJFFOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 528, ALogP 4.24, HBA 3, HBD 1, PSA 77.37, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ABYRMVVDOJFFOY-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 528, ALogP 4.24, HBA 3, HBD 1, PSA 77.37, QED 0.48
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)[C@@H]1N2C
InChIKey: OXUOKFNDWUANFG-BDYUSTAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 435.61, ALogP 5.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: CNVUUIARARNSRA-BDYUSTAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.55, ALogP 5.28, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: WKDFOVDLOVYRAJ-JDXGNMNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.63, ALogP 6.4, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccc(C(C)(C)C)cc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: XYIWCLMRECCCLF-IZEXYCQBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 483.66, ALogP 6.58, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): O=C(C1CCCN(CCC2c3ccccc3-c3ccccc32)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: RYXVUGJQISKIFI-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 510.64, ALogP 5.16, HBA 5, HBD 0, PSA 69.93, QED 0.34
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CCCC(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIKey: ZOJLYVTZVSTVRN-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 494.59, ALogP 3.56, HBA 7, HBD 0, PSA 88.39, QED 0.43
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@@H]21
InChIKey: ATZADORLXNSGND-HOBDMLJSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 548.68, ALogP 4.73, HBA 7, HBD 0, PSA 88.39, QED 0.37
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@@H]21
InChIKey: ATZADORLXNSGND-KHHYLTRUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 548.68, ALogP 4.73, HBA 7, HBD 0, PSA 88.39, QED 0.37
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@H]21
InChIKey: ATZADORLXNSGND-SVYKIPJPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 548.68, ALogP 4.73, HBA 7, HBD 0, PSA 88.39, QED 0.37
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1C[C@H]2CCCC[C@H]2[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIKey: MQUYWWKLAOXOOD-BRMJEACXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 548.68, ALogP 4.59, HBA 7, HBD 0, PSA 88.39, QED 0.37
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1C[C@H]2CCCC[C@H]2[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIKey: MQUYWWKLAOXOOD-HJQQVZQISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 548.68, ALogP 4.59, HBA 7, HBD 0, PSA 88.39, QED 0.37
Compound (SMILES): COC(=O)c1cc(CC(C)CN2CC3CCCCC3C(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2)cc(C(=O)OC)c1
InChIKey: XCUHKPSXGQGWCF-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 620.75, ALogP 4.43, HBA 9, HBD 0, PSA 122.53, QED 0.23
Compound (SMILES): COC(=O)c1cc(CC(C)CN2C[C@H]3CCCC[C@H]3[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2)cc(C(=O)OC)c1
InChIKey: XCUHKPSXGQGWCF-NDZXGAKLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 620.75, ALogP 4.43, HBA 9, HBD 0, PSA 122.53, QED 0.23
Compound (SMILES): COC(=O)c1cc(CC(C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2)cc(C(=O)OC)c1
InChIKey: XCUHKPSXGQGWCF-MPFMDAFUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 620.75, ALogP 4.43, HBA 9, HBD 0, PSA 122.53, QED 0.23
Compound (SMILES): COC(=O)c1cc(C[C@@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2)cc(C(=O)OC)c1
InChIKey: XCUHKPSXGQGWCF-JHPWSJGBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 620.75, ALogP 4.43, HBA 9, HBD 0, PSA 122.53, QED 0.23
Compound (SMILES): COC(=O)c1cc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2)cc(C(=O)OC)c1
InChIKey: XCUHKPSXGQGWCF-APVDNHQMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 620.75, ALogP 4.43, HBA 9, HBD 0, PSA 122.53, QED 0.23
Compound (SMILES): Cc1nc2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2o1
InChIKey: ORWKFKYYOVHTJR-FOEQRGQYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SST5 receptor
Measurement: Kd = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 550.69, ALogP 5.68, HBA 5, HBD 0, PSA 52.82, QED 0.4
Compound (SMILES): C[C@@H](Cc1ccc2nsnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: IZJQLAVGJBYCQR-BDQNSCOVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SST5 receptor
Measurement: Kd = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 553.72, ALogP 5.24, HBA 6, HBD 0, PSA 52.57, QED 0.42
Compound (SMILES): COc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1.O=C(O)/C=C/C(=O)O
InChIKey: SCJCAKLZCWCCCO-HTCZGZADSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SST5 receptor
Measurement: Kd = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 526.67, ALogP 4.63, HBA 5, HBD 0, PSA 48.91, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H](C)CN2C[C@H]3CCCC[C@H]3[C@@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1.O=C(O)/C=C/C(=O)O
InChIKey: SCJCAKLZCWCCCO-RQBPHLKLSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SST5 receptor
Measurement: Kd = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 526.67, ALogP 4.63, HBA 5, HBD 0, PSA 48.91, QED 0.53
Compound (SMILES): Cc1cn2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2n1
InChIKey: JDSZHODNCMSGLL-LBDANMEMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 549.71, ALogP 5.19, HBA 5, HBD 0, PSA 44.09, QED 0.42
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2ccccc2Cl)cc1OC
InChIKey: XZIFBCRFTOLLEF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 358.79, ALogP 2.66, HBA 6, HBD 2, PSA 84.31, QED 0.8
Compound (SMILES): O=C1NN=C(c2ccccc2)/C1=N/Nc1ccccc1
InChIKey: RZPZFLHAPGZCAL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 264.29, ALogP 1.99, HBA 4, HBD 2, PSA 65.85, QED 0.83
Compound (SMILES): O=C1NN=C(c2ccccc2)/C1=N/Nc1cccc(Cl)c1
InChIKey: VITHAUDCQAVTFA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.73, ALogP 2.64, HBA 4, HBD 2, PSA 65.85, QED 0.86
Compound (SMILES): O=C1NN=C(c2ccccc2)/C1=N/Nc1ccc(Cl)cc1
InChIKey: HBRLDCUDNAXURQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 298.73, ALogP 2.64, HBA 4, HBD 2, PSA 65.85, QED 0.86
Compound (SMILES): COc1ccccc1N/N=C1\C(=O)NN=C1c1ccccc1
InChIKey: DZRQQRWADPMMMM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 294.31, ALogP 2, HBA 5, HBD 2, PSA 75.08, QED 0.85
Compound (SMILES): COc1cccc(N/N=C2\C(=O)NN=C2c2ccccc2)c1
InChIKey: IGVKKCPMDAQQEQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 294.31, ALogP 2, HBA 5, HBD 2, PSA 75.08, QED 0.85
Compound (SMILES): Cc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: SKSPUODMGSJARF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 492, ALogP 5.3, HBA 7, HBD 1, PSA 89.25, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCN(c3ccccc3)CC1)c1cc(Cl)ccc12
InChIKey: VAQANPCUTTUZQP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505, ALogP 4.09, HBA 8, HBD 0, PSA 83.7, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)CC1
InChIKey: IHKZIWWHVBFGDI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 535.03, ALogP 4.1, HBA 9, HBD 0, PSA 92.93, QED 0.33
Compound (SMILES): CN1CCCC(n2cc(S(=O)(=O)c3cccc4ccccc34)c3ccccc32)C1
InChIKey: CDXBGFFPULMAJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.54, ALogP 4.89, HBA 4, HBD 0, PSA 42.31, QED 0.49
Compound (SMILES): O=S(=O)(c1cn(C2CCCNC2)c2ccccc12)c1cccc2cccnc12
InChIKey: AQNZXINGTMSAJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 391.5, ALogP 3.95, HBA 5, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1)c1cn(C2CCN(Cc3ccccc3)C2)c2ccccc12
InChIKey: CKFOUPRHOQCFFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 416.55, ALogP 4.92, HBA 4, HBD 0, PSA 42.31, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)c1cn(C2CCNC2)c2ccccc12
InChIKey: RLICEYAZXFQQMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.42, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCNC2)c2ccccc12
InChIKey: PPDFPXULXANGSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 344.41, ALogP 3.15, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4Br)ccc3N(C)[C@@H]12
InChIKey: GWJRBLHWCRSZMO-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 416.32, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4cccc(Cl)c4Cl)ccc3N(C)[C@@H]12
InChIKey: WCGYJWKAKOZHKI-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 406.31, ALogP 4.97, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: CMVAQMSIKMGJQD-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 385.9, ALogP 4.63, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1Cl
InChIKey: RSYVZQDQKAZUMX-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 385.89, ALogP 4.63, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4cc(Cl)cc(Cl)c4)ccc3N(C)[C@@H]12
InChIKey: LTPPIVSXBQZJGD-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 406.31, ALogP 4.97, HBA 4, HBD 1, PSA 44.81, QED 0.76