lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)c2ccccc2Oc2cccc(CCO)c21
InChIKey: WIDLMPSIFONHNH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 276.31, ALogP 2.16, HBA 4, HBD 1, PSA 63.6, QED 0.78
Compound (SMILES): CCc1cc(CC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: GUTFIONSOPXFFD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 406.48, ALogP 4.02, HBA 5, HBD 1, PSA 81.54, QED 0.58
Compound (SMILES): Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1
InChIKey: QXWNESOGWFJDFR-PBHICJAKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki > 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 360.41, ALogP 2.73, HBA 5, HBD 0, PSA 41.49, QED 0.84
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OCCC(C)(C)C)(c2ccccc2)c2ccccc2)n1
InChIKey: PPUGAGCZTJDLOJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 480.56, ALogP 4.72, HBA 7, HBD 1, PSA 100, QED 0.42
Compound (SMILES): COc1cccc(N/C(=N/Nc2ccccc2C)C(C)=O)c1
InChIKey: ICCLWLAWHMNTNL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 1403 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.36, ALogP 3.43, HBA 4, HBD 2, PSA 62.72, QED 0.5
Compound (SMILES): Fc1ccc(-c2nn(-c3c(F)c(F)nc(F)c3F)nc2-c2ccncc2)cc1
InChIKey: DMKVQBIYSDLDIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.29, ALogP 4.09, HBA 5, HBD 0, PSA 56.49, QED 0.39
Compound (SMILES): Nc1nc(N)c(F)c(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)c1F
InChIKey: SJUWKYBAPVOBAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.36, ALogP 4.39, HBA 4, HBD 3, PSA 93.61, QED 0.49
Compound (SMILES): CCCCCC(C)P(=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GUWXJIMFOPQAMT-YVZMLIKISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 406.46, ALogP 2.73, HBA 5, HBD 3, PSA 130.16, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2cccs2)c2ccccc2)cc1
InChIKey: CODNVHULVBDCJR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 13.12 nM (pChEMBL 7.880000114440918)
Descriptors: MW 484.71, ALogP 6.9, HBA 3, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c([N+](=O)[O-])c1
InChIKey: FLPCKIZUIVSBRU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 326.36, ALogP 3.27, HBA 6, HBD 1, PSA 94.08, QED 0.59
Compound (SMILES): CCCCc1nc2ccc(C)cc2c(=O)n1Cc1cc(Br)c(O)c(Br)c1
InChIKey: PUXXFYUQEGWVNQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 480.2, ALogP 5.33, HBA 4, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCC(c5ccccc5)CC4)c3)cc21
InChIKey: DHOYHGUZQYPTFA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 503.52, ALogP 2.85, HBA 8, HBD 2, PSA 143.47, QED 0.22
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(C=O)c3ncccc32)CC1
InChIKey: IAWYTCDIHYGEQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 52.04, QED 0.75
Compound (SMILES): CN1CCN(C2=Nc3cccnc3N(C)c3ccccc32)CC1
InChIKey: WUASVKNSQAYQRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 307.4, ALogP 2.49, HBA 5, HBD 0, PSA 34.97, QED 0.75
Compound (SMILES): COc1cccc(-n2nc(C(C)C)c3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: QKNMFXGXNGYDQF-BRJLIKDPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 387.45, ALogP 3.79, HBA 8, HBD 1, PSA 90.11, QED 0.4
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN=C(N)N
InChIKey: GBZXERGKRNVRLO-SDHOMARFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against thrombin with 10 uM substrate s-2238 (D-Phe-Pip-Arg-pNA)
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 566.7, ALogP 1.2, HBA 6, HBD 5, PSA 178, QED 0.09
Compound (SMILES): CCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12
InChIKey: YBGWEQDFSPWADT-WYMPLXKRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 373.42, ALogP 3.23, HBA 8, HBD 1, PSA 90.11, QED 0.41
Compound (SMILES): COc1cccc(-n2nc(C)c3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: RNCJDFWFZIAARL-FOKLQQMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.39, ALogP 2.97, HBA 8, HBD 1, PSA 90.11, QED 0.44
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: XTPVBLFDYBIPGU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.4, ALogP 2.26, HBA 7, HBD 2, PSA 111, QED 0.6
Compound (SMILES): CCc1cccc2c1Oc1ccccc1S2(=O)=O
InChIKey: MMWMTLVWCSLRFP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.31, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1
InChIKey: AMAFVBGNKPQAOS-VULFUBBASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.5, ALogP 4.12, HBA 8, HBD 1, PSA 80.46, QED 0.34
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](CC(=O)/C=C/[C@@H](C)C[C@@H](C)CCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: LRBXPCGNAQHSIG-LKOBWEQVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: tested for in vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 702.79, ALogP 3.94, HBA 10, HBD 5, PSA 214.19, QED 0.08
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C(\C)c4ccncc4)ncnc32)c1
InChIKey: VLVPOEGJBANBDN-ZMOGYAJESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 359.39, ALogP 3.06, HBA 8, HBD 1, PSA 90.11, QED 0.44
Compound (SMILES): CSc1cccc(N/C(=N/Nc2ccccc2C)C(C)=O)c1
InChIKey: OHLHLPGCPWTEAR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.43, ALogP 4.14, HBA 4, HBD 2, PSA 53.49, QED 0.38
Compound (SMILES): CCOc1cccc(N/C(=N/Nc2ccccc2C)C(C)=O)c1
InChIKey: MIMVUBWXZVZQIS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 3.82, HBA 4, HBD 2, PSA 62.72, QED 0.48
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: SMEALXDSTRDBRR-PZYULXHOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 450.63, ALogP 6.11, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCCOC(=O)c1[nH]c(COC(C)=O)c(C(=O)OC(C)(C)C)c1C
InChIKey: HCSBWXKXWZKRTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 339.39, ALogP 2.91, HBA 6, HBD 1, PSA 94.69, QED 0.63
Compound (SMILES): O=C(O)CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
InChIKey: DRXNDLSRCBVINN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.28, ALogP 0.86, HBA 7, HBD 2, PSA 140.23, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCOc2ccccc2)c2ccccc2)cc1
InChIKey: BJUKILPKANSPOY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 494.68, ALogP 6.68, HBA 3, HBD 0, PSA 32.78, QED 0.33
Compound (SMILES): CC(C)CCCP(=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: SVJWNBTYYTWDOM-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.43, ALogP 2.2, HBA 5, HBD 3, PSA 130.16, QED 0.34
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCN(Cc5ccccc5)CC4)c3)cc21
InChIKey: UWBHJOVXAJRYJM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 518.53, ALogP 1.79, HBA 9, HBD 2, PSA 146.71, QED 0.2
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(N)=O
InChIKey: NVSNZUINUMVINV-ZULIPRJHSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 505.62, ALogP 0.71, HBA 6, HBD 4, PSA 159.93, QED 0.31
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: MKCIUGOFZQISAQ-ZJZGAYNASA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 590.77, ALogP 0.66, HBA 7, HBD 7, PSA 216.05, QED 0.06
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: OAMLVOVXNKILLQ-BQBZGAKWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing HeLa cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 261.28, ALogP -1.51, HBA 5, HBD 5, PSA 155.74, QED 0.32
Compound (SMILES): CCCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12
InChIKey: JNYGGUBGGRDDAR-DHRITJCHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.45, ALogP 3.62, HBA 8, HBD 1, PSA 90.11, QED 0.38
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(CN(C)C)cc4)ncnc32)c1
InChIKey: FMKIESMPMYJAKP-BRJLIKDPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.47, ALogP 3.33, HBA 8, HBD 1, PSA 80.46, QED 0.38
Compound (SMILES): COc1cccc(-n2nc(C)c3c(N/N=C(\C)c4ccncc4)ncnc32)c1
InChIKey: MMXTYLZRZDGJDX-ZMOGYAJESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.42, ALogP 3.36, HBA 8, HBD 1, PSA 90.11, QED 0.43
Compound (SMILES): Cc1cc(C)c(-c2ccc(C(=O)NO)cc2)c(C)c1
InChIKey: UDRJUHFHIVXDHE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 255.32, ALogP 3.4, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc2ccccc2c1
InChIKey: CORKVTFWNIPMDF-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 227.26, ALogP 2.7, HBA 2, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3c(C)oc[n+]3C)c(F)c2)C(=O)O1
InChIKey: DRXKREAGVKWQEI-IDLNSJDISA-O
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B in rat primary hepatocytes
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 453.29, ALogP 2.91, HBA 4, HBD 1, PSA 75.66, QED 0.71
Compound (SMILES): C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCC(c2cccc3ccccc23)CC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: SHISCDWBOWEBFO-GBYZZCKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated for inhibitory activity against monkey plasma renin.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 672.89, ALogP 2.98, HBA 7, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): CCc1ccc2c(c1)Oc1ccccc1S2
InChIKey: LVTVHKBJJQEETH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: The inhibitory concentration against Monoamine oxidase A
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 228.32, ALogP 4.51, HBA 2, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: ZJOPBPNTQRUJNM-BPVGFELESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 478.68, ALogP 6.84, HBA 2, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): CCCOC(=O)c1[nH]c(CO)c(C(=O)OC(C)(C)C)c1C
InChIKey: SSWRFZSEIVUPRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.35, ALogP 2.34, HBA 5, HBD 2, PSA 88.62, QED 0.81
Compound (SMILES): CN(Cc1ccccc1)Cc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c(=O)n3CCC(=O)O)c1
InChIKey: IQVBCMPEVJHLKH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 477.48, ALogP 2.5, HBA 8, HBD 2, PSA 143.47, QED 0.21
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LYGMRHGLFNHJGU-ZULIPRJHSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 505.62, ALogP 0.71, HBA 6, HBD 4, PSA 159.93, QED 0.31
Compound (SMILES): Nc1nc(N)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)s2)c1F
InChIKey: GOLMRNFJEMQOKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.4, ALogP 4.52, HBA 6, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): Nc1nc(F)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)c1F
InChIKey: UXQCYJLHSATORC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 386.31, ALogP 4.6, HBA 5, HBD 1, PSA 77.83, QED 0.41
Compound (SMILES): CCN1C(=O)C(CC)(N2CCN(Cc3ccc(C)cc3)CC2)c2ccccc21
InChIKey: SRKXPLYPSITHJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.53, ALogP 3.78, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): Cc1ccc(CN2CCN(C3(C)C(=O)N(C)c4ccccc43)CC2)cc1
InChIKey: LUDCCCVLAYHLTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.48, ALogP 3, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COC(=O)C(Oc1nc(OC)cc(OC)n1)C(C)(Oc1ccc(SC)cc1)c1ccccc1
InChIKey: RDRXGODJFLFYPJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.55, ALogP 4.13, HBA 9, HBD 0, PSA 89, QED 0.32
Compound (SMILES): CC(C)Oc1ccc(C(C)C(=O)N(C)O)cc1
InChIKey: HINIMWBPFIPRGS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 237.3, ALogP 2.42, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CCCCOc1ccc(C(C)C(=O)N(C)O)cc1
InChIKey: QRRKPIYJTAXVGN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 251.33, ALogP 2.82, HBA 3, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CC(C)Cc1ccc(CCC(=O)N(C)O)cc1
InChIKey: QVLFOJMZUOQDDH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 235.33, ALogP 2.67, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CC(C)Cc1ccc(C(C)(C)C(=O)N(C)O)cc1
InChIKey: IECXBGMXCLJBKN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 249.35, ALogP 3.01, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): CC(=O)/C(=N\c1cccc(Cl)c1)NNc1ccccc1S(C)(=O)=O
InChIKey: XDOHTZVOAIRVIW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.84, ALogP 2.98, HBA 5, HBD 2, PSA 87.63, QED 0.48
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1C)Sc1cccc(Cl)c1
InChIKey: VZSGHUBEQWTFSK-KNTRCKAVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.83, ALogP 4.76, HBA 4, HBD 1, PSA 41.46, QED 0.38
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1C)Oc1cccc(Cl)c1
InChIKey: OLINGGSUGNSPOK-KNTRCKAVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.76, ALogP 4.04, HBA 4, HBD 1, PSA 50.69, QED 0.53
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1Cl)Nc1cccc(Cl)c1
InChIKey: UPDIANIMXSDAJB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 322.2, ALogP 4.42, HBA 3, HBD 2, PSA 53.49, QED 0.5
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1C(F)(F)F)Oc1cccc(Cl)c1
InChIKey: PMMXIRJHYUSSLD-PXLXIMEGSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.73, ALogP 4.75, HBA 4, HBD 1, PSA 50.69, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCC1C(c3ccncc3)C21
InChIKey: DRAQKPNFIIARNA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Human placental Cytochrome P450 19A1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 251.33, ALogP 3.53, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnc(C(F)(F)F)n1CCc1ccncc1
InChIKey: JMNQPINYSFYFQQ-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 827.97, ALogP 5.43, HBA 11, HBD 5, PSA 189.04, QED 0.08
Compound (SMILES): C=CCn1c(SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nnc1C(F)(F)F
InChIKey: LYOZGIBVUDABSX-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 762.9, ALogP 4.98, HBA 10, HBD 5, PSA 176.15, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1
InChIKey: ZFLXSLWPWICHNH-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 669.93, ALogP 5.46, HBA 7, HBD 5, PSA 145.44, QED 0.17
Compound (SMILES): CN1CCN(C(=O)Cn2nnnc2SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
InChIKey: VMFSYJVCOABCNM-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 796.01, ALogP 1.94, HBA 13, HBD 5, PSA 212.59, QED 0.12
Compound (SMILES): Cc1c(C(=O)OC(C)(C)C)c[nH]c1C(=O)OCC1CC1
InChIKey: RNYUEBGTTJOIMB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 279.34, ALogP 2.85, HBA 4, HBD 1, PSA 68.39, QED 0.86
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2cccc(F)c2)c2cccc(F)c2)n1
InChIKey: WAZSLZZZKKHKKE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.41, ALogP 3.19, HBA 7, HBD 1, PSA 100, QED 0.54
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1C)N(C)c1cccc(Cl)c1
InChIKey: CEFPQYXFVLDMKQ-LVZFUZTISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.8, ALogP 4.1, HBA 3, HBD 1, PSA 44.7, QED 0.52
Compound (SMILES): Cc1cc(C)c(-c2ccc(C(=O)N(C)O)cc2)c(C)c1
InChIKey: GMSGKDCPRDOWJK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 269.34, ALogP 3.74, HBA 2, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): Cc1cc(C)c(-c2ccc(/C=C/C(=O)N(C)O)cc2)c(C)c1
InChIKey: XNQMVQBEQTXNGV-JXMROGBWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 295.38, ALogP 4.14, HBA 2, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): CC(=O)/C(=N\c1ccccc1)NNc1ccccc1C
InChIKey: AHRZKBRUOKXHGT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 267.33, ALogP 3.23, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])Oc1cccc(Cl)c1
InChIKey: BGNXOZCVLNVJPG-OBGWFSINSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.73, ALogP 3.64, HBA 6, HBD 1, PSA 93.83, QED 0.39
Compound (SMILES): Cn1nc(C(F)(F)F)nc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: CSYYDFVLZJVDCW-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 736.86, ALogP 4.33, HBA 10, HBD 5, PSA 176.15, QED 0.14
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIKey: QQHUSDFMKMTFJA-HBRWQXLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1022.27
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: ZXAIDFHVAANNKH-WRQFUQGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1008.24
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: KGKKWKUNVUXSTK-ZPRVLUMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1008.24
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: YPCYGLJCQYXZJX-RHIIWVEJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1008.24
Compound (SMILES): Nc1ccn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: DUJGMZAICVPCBJ-VDAHYXPESA-N
Target: Uridine-cytidine kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52623
Assay: Binding affinity to uridine kinase from L1210. was determined from the dixon plot
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 239.23, ALogP -1.98, HBA 7, HBD 4, PSA 121.6, QED 0.44
Compound (SMILES): Cc1c(C(=O)OC(C)(C)C)c[nH]c1C(=O)Sc1ccccn1
InChIKey: PKEBEYXVGBDRQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.4, ALogP 3.61, HBA 5, HBD 1, PSA 72.05, QED 0.69
Compound (SMILES): Cc1c(C(=O)OC(C)(C)C)c[nH]c1C(=O)OCc1ccco1
InChIKey: ZDZFHCROROHMQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.33, ALogP 3.23, HBA 5, HBD 1, PSA 81.53, QED 0.88
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: PWPNUZUDFFUQTC-AYULBJHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat brain homogenat Opioid receptor mu 1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CC=C(C)C)c2cccc(O)c2)cc1
InChIKey: MNBGPJROYSJPEG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.59, ALogP 5.54, HBA 3, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1
InChIKey: KYFGZGVSIVBTAB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 479.32, ALogP 4.22, HBA 7, HBD 1, PSA 100, QED 0.49
Compound (SMILES): CCN1C(=O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2ccccc21
InChIKey: MXHNYUJDGHIFRV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.95, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CC(=O)/C(=N\c1ccccc1Cl)NNc1ccccc1
InChIKey: DWZRARIDEZJVAU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.75, ALogP 3.58, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): C=Cc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: OKEITXXEAYZCOA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 258.3, ALogP 3.27, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCCOC(=O)c1[nH]c(C(=O)NCC2CC2)c(C(=O)OC(C)(C)C)c1C
InChIKey: WZFGUJHWFJQRKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.44, ALogP 2.99, HBA 5, HBD 2, PSA 97.49, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: CSWHEDUISARBAD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.6, ALogP 5.72, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): Cn1c(SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nnc1C(F)(F)F
InChIKey: OEKUCHURQVIYCZ-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 736.86, ALogP 4.33, HBA 10, HBD 5, PSA 176.15, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnc(Nc2ccccc2)s1
InChIKey: LQSQUHQXOXSJLS-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 763, ALogP 5.78, HBA 11, HBD 6, PSA 183.25, QED 0.07
Compound (SMILES): Cc1ccnc(SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: RYFJITGTXQQYHX-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 679.89, ALogP 4.28, HBA 9, HBD 5, PSA 171.22, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1
InChIKey: BABQBPWZRXVDNQ-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.57, ALogP 2.05, HBA 8, HBD 4, PSA 135.8, QED 0.29
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1cccc(Cl)c1
InChIKey: SQOZVRAOJBSOCO-SOYVZNEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat brain homogenat Opioid receptor mu 1
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 344.89, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C1OC(O)(c2ccc(O)c(Cl)c2)c2ccc([N+](=O)[O-])c3cccc1c23
InChIKey: WYNHKJNPYFAGID-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.73, ALogP 3.47, HBA 6, HBD 2, PSA 109.9, QED 0.41
Compound (SMILES): COc1ccc(Cc2nnc(O)c3ccccc23)cc1OC
InChIKey: MZTYHTIOAPBYFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.33, ALogP 2.94, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): O=S1(=O)c2ccccc2Oc2cccc(C(F)(F)F)c21
InChIKey: QBLMGOBATXACLR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 300.26, ALogP 3.64, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: RGXKCMQANRHRCO-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.52, ALogP 6.52, HBA 2, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): CCCCCCC1CCCc2c1cc1c(c2O)[C@@H]2CC(C)=CC[C@H]2C(C)(C)O1
InChIKey: GAAJNVWIOIOMPO-IPKCRJEZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 in rat forebrain membranes.
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 382.59, ALogP 7.39, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): C[C@@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CNCC(=O)O
InChIKey: FSYKKLYZXJSNPZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 89.09, ALogP -0.71, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): Cc1cccc2c1[S+]([O-])c1ccccc1O2
InChIKey: LUEZHHVAYCCXKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 230.29, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.65
Compound (SMILES): Cc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: IDVITXXPXBFSHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 246.29, ALogP 2.93, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): O=S1(=O)c2ccccc2Oc2cccc(C(O)CO)c21
InChIKey: PKTQHXZCHYIMFP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 292.31, ALogP 1.65, HBA 5, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): CC(O)c1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: ZETFADRORWAXBD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.31, ALogP 2.68, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): O=S1(=O)c2ccccc2Oc2cccc(CBr)c21
InChIKey: DLKYCLOHVLRXKA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: The inhibitory concentration against Monoamine oxidase A
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.18, ALogP 3.52, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CCCOC(=O)c1[nH]c(C(=O)OC)c(C(=O)OC(C)(C)C)c1C
InChIKey: NOVAGXNEECVNLA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 325.36, ALogP 2.63, HBA 6, HBD 1, PSA 94.69, QED 0.66
Compound (SMILES): CCCOC(=O)c1c(C)c(C(=O)OC(C)(C)C)c(C)n1CCCO
InChIKey: LYXBRBRIEZRLIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 339.43, ALogP 3.01, HBA 6, HBD 1, PSA 77.76, QED 0.77
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: SMEALXDSTRDBRR-LNZIDBMMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 450.63, ALogP 6.11, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): NC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: QHJZNRSKPHVMHF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 422.57, ALogP 5.46, HBA 2, HBD 1, PSA 46.33, QED 0.57
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1
InChIKey: REYSXKCQMOFODI-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for Adenylyl cyclase activation as % of the maximal stimulation with isoproterenol at 100 nM
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.6, ALogP 2.6, HBA 7, HBD 4, PSA 126.57, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1
InChIKey: LWLTZYDRRSELFO-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.55, ALogP 2.46, HBA 7, HBD 3, PSA 109.78, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3)c2ccccc2)cc1
InChIKey: HFTDPNTWNMNISE-QSBCZCASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 374.53, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC(=O)/C(=N\c1ccccc1Cl)NNc1ccccc1C(F)(F)F
InChIKey: RWKJUAGNQTWNGM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.75, ALogP 4.59, HBA 3, HBD 2, PSA 53.49, QED 0.48
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccc(Br)c3cccc1c23.O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3c(Br)ccc1c23
InChIKey: NREBNCDEBCZCTC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1032.35
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccc(Cl)c3cccc1c23.O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3c(Cl)ccc1c23
InChIKey: PZNZFZKNSJPDKD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 943.45
Compound (SMILES): C#Cc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: CGDGTIQQHSJDKQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 256.28, ALogP 2.61, HBA 3, HBD 0, PSA 43.37, QED 0.58