lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(CN3CCOCC3)cn(CCNC(C)=O)c2n1
InChIKey: CRJVLUQEWDTFEC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 332.4, ALogP 1.01, HBA 6, HBD 1, PSA 68.62, QED 0.86
Compound (SMILES): COc1ccc2c(CN3CCN(c4cccc(Cl)c4)CC3)cn(CCNC(C)=O)c2n1
InChIKey: YZKFXOIWOSSUEC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 441.96, ALogP 3.16, HBA 6, HBD 1, PSA 62.63, QED 0.61
Compound (SMILES): COc1ccc2c(CN3CCC(C(=O)c4ccc(F)cc4)CC3)cn(CCNC(C)=O)c2n1
InChIKey: PLSDMMCMCKLASA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 452.53, ALogP 3.42, HBA 6, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): CNCc1cn(CCNC(C)=O)c2nc(OC)ccc12
InChIKey: BNECBUSPJTTYQW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 276.34, ALogP 0.9, HBA 5, HBD 2, PSA 68.18, QED 0.82
Compound (SMILES): COc1ccc2c(C(=O)C(F)(F)F)cn(CCNC(C)=O)c2n1
InChIKey: JDACSMSKZRUGMB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.28, ALogP 1.93, HBA 5, HBD 1, PSA 73.22, QED 0.85
Compound (SMILES): COc1ccc2c(I)cn(CCNC(C)=O)c2n1
InChIKey: MLYWJXPMINHYNS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.17, ALogP 1.79, HBA 4, HBD 1, PSA 56.15, QED 0.85
Compound (SMILES): COc1ccc2c3c(n(CCNC(C)=O)c2n1)CCCC3
InChIKey: PHKIWNIEUVDHIM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 287.36, ALogP 2.06, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)C(O)(O)C(F)(F)F)cc1
InChIKey: JTAKWPJCSZPSGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 6 hrs by Lineweaver-Burk plot analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 234.17, ALogP 1.42, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): CC1CCC/C(=C\c2ccc(O)cc2)C1=O
InChIKey: WEAISWDHPIHAKA-FMIVXFBMSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  26570 nM (pChEMBL 4.576000213623047)
Descriptors: MW 216.28, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COCCN(CC(O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C
InChIKey: PDAQYFOOWGQKFR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 523.61, ALogP 1.5, HBA 10, HBD 2, PSA 142.64, QED 0.5
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)CC(O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1
InChIKey: CFRXEDVVVVCCFS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 555.65, ALogP 3.05, HBA 9, HBD 2, PSA 133.41, QED 0.43
Compound (SMILES): COCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C
InChIKey: PDAQYFOOWGQKFR-XGLRFROISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 523.61, ALogP 1.5, HBA 10, HBD 2, PSA 142.64, QED 0.5
Compound (SMILES): COCCN(C[C@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C
InChIKey: PDAQYFOOWGQKFR-PHSANKKPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 523.61, ALogP 1.5, HBA 10, HBD 2, PSA 142.64, QED 0.5
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C
InChIKey: ILHDZJHLVBFCDE-JINQPTGOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 537.64, ALogP 1.89, HBA 10, HBD 2, PSA 142.64, QED 0.43
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CCOC(C)C)C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1
InChIKey: WGEPMLUTQQQQSC-GVNKFJBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 551.66, ALogP 2.27, HBA 10, HBD 2, PSA 142.64, QED 0.45
Compound (SMILES): CCCCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C
InChIKey: CNDFZFNVVGFVSZ-GVNKFJBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 535.66, ALogP 3.04, HBA 9, HBD 2, PSA 133.41, QED 0.44
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)C1CCCCC1
InChIKey: XMCAETDASGAZSZ-YMQLSTQVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 547.67, ALogP 3.18, HBA 9, HBD 2, PSA 133.41, QED 0.54
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: UBGPQKGLZLBDPE-GVNKFJBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 553.08, ALogP 2.93, HBA 8, HBD 2, PSA 116.61, QED 0.43
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WIUWJZGAVWPJKP-GVNKFJBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 553.08, ALogP 2.93, HBA 8, HBD 2, PSA 116.61, QED 0.43
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1Cl
InChIKey: LEHBRCOLRVRBBU-DQUNLGLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.08, ALogP 2.93, HBA 8, HBD 2, PSA 116.61, QED 0.43
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1OC
InChIKey: UREDWEOAHWPLON-LWAJAQLZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 548.66, ALogP 2.29, HBA 9, HBD 2, PSA 125.84, QED 0.41
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1F
InChIKey: JHEJAPHOSMBKJY-DQUNLGLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 536.62, ALogP 2.42, HBA 8, HBD 2, PSA 116.61, QED 0.45
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C#N
InChIKey: ZPHJYLLAOXJARH-YMQLSTQVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 543.64, ALogP 2.15, HBA 9, HBD 2, PSA 140.4, QED 0.43
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: GRFJJAWWBOABJH-DQUNLGLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 586.63, ALogP 3.3, HBA 8, HBD 2, PSA 116.61, QED 0.41
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C
InChIKey: JDFJJGRNMNHIGL-YMQLSTQVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.66, ALogP 2.59, HBA 8, HBD 2, PSA 116.61, QED 0.45
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: ONZIIEDMJXLRAD-UHFKCPIBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.69, ALogP 2.9, HBA 8, HBD 2, PSA 116.61, QED 0.44
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C
InChIKey: AZWFENCKMNSKBH-XADRRFQNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 523.65, ALogP 2.24, HBA 9, HBD 2, PSA 125.57, QED 0.45
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: KDVVGAZDAXSUBA-ALLRNTDFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 532.7, ALogP 3.26, HBA 7, HBD 2, PSA 99.54, QED 0.45
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3cc(F)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: JANLTTGWVGUGII-ALLRNTDFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 534.69, ALogP 3.69, HBA 6, HBD 1, PSA 79.31, QED 0.47
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3cc(C#N)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: JPBNLFIIFNMMLS-QUWDGAPNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 541.71, ALogP 3.42, HBA 7, HBD 1, PSA 103.1, QED 0.46
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3cc(C(N)=O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: WLNYVAADQZVUHY-GMMLNUAGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 559.73, ALogP 2.65, HBA 7, HBD 2, PSA 122.4, QED 0.41
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3cc4c(cc3O2)CNC4=O)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: BWCCMCBGMWBCFE-SUHMBNCMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 571.74, ALogP 2.79, HBA 7, HBD 2, PSA 108.41, QED 0.42
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3c(ccc4[nH]ncc34)O2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: ZSKFBGIRLVOQAD-QASNXKAYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 556.73, ALogP 3.43, HBA 7, HBD 2, PSA 107.99, QED 0.37
Compound (SMILES): OB1OCc2ccc(Oc3ccccc3)cc21
InChIKey: ZCYIVNHDSGDVRZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 226.04
Compound (SMILES): OB1OCc2ccc(Sc3ccccc3)cc21
InChIKey: ZMFMGJUEAIXARG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 242.11
Compound (SMILES): OB1OCc2ccc(Cc3ccccc3)cc21
InChIKey: PWBFUKYLAOVVJB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 19790 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.07
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)B(O)OC2
InChIKey: RITVQPDYJJOCIR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 28470 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.05
Compound (SMILES): OB1OCc2ccc(C(O)c3ccccc3)cc21
InChIKey: MKIGPENLEQKNLT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 240.07
Compound (SMILES): [O-][S+](c1ccccc1)c1ccc2c(c1)B(O)OC2
InChIKey: GUIBVAKSFMFXJA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 57980 nM (pChEMBL 4.239999771118164)
Descriptors: MW 258.11
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCn3c(-c4ccccc4)nc4ccccc43)CC2)c1
InChIKey: FFJJZSXJVKXPEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 5.54, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccccc4)nc4ccccc43)CC2)c1
InChIKey: MJQUPICMGWTPHB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.6, ALogP 5.93, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCCn3c(-c4ccccc4)nc4ccccc43)CC2)c1
InChIKey: CGCKCMXXUJPGQC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 466.63, ALogP 6.32, HBA 4, HBD 1, PSA 50.16, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCCCn3c(-c4ccccc4)nc4ccccc43)CC2)c1
InChIKey: RMJIGUQCGIMVAT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 480.66, ALogP 6.71, HBA 4, HBD 1, PSA 50.16, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccccc4Cl)nc4ccccc43)CC2)c1
InChIKey: YONNMFSFCSTDBS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.05, ALogP 6.58, HBA 4, HBD 1, PSA 50.16, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4cccc(Cl)c4)nc4ccccc43)CC2)c1
InChIKey: GABWZRBSFDQQNB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.05, ALogP 6.58, HBA 4, HBD 1, PSA 50.16, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)c1
InChIKey: DJTVQVIZMNHBCR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.05, ALogP 6.58, HBA 4, HBD 1, PSA 50.16, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccccc4C(F)(F)F)nc4ccccc43)CC2)c1
InChIKey: ZJSZMZLHXYOKNZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 520.6, ALogP 6.95, HBA 4, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)c1
InChIKey: CNRWDHVJFUQCMD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.6, ALogP 6.95, HBA 4, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(C(F)(F)F)cc4)nc4ccccc43)CC2)c1
InChIKey: VIURCJWEVJGFFP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.6, ALogP 6.95, HBA 4, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): COc1ccccc1-c1nc2ccccc2n1CCCN1CCC(c2cccc(NC(C)=O)c2)CC1
InChIKey: GCAVVRPZLQRZQL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 482.63, ALogP 5.94, HBA 5, HBD 1, PSA 59.39, QED 0.34
Compound (SMILES): COc1cccc(-c2nc3ccccc3n2CCCN2CCC(c3cccc(NC(C)=O)c3)CC2)c1
InChIKey: LKRPRUHEJNJXPI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.63, ALogP 5.94, HBA 5, HBD 1, PSA 59.39, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3ccccc3n2CCCN2CCC(c3cccc(NC(C)=O)c3)CC2)cc1
InChIKey: KDHPMUJPKARXEV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 482.63, ALogP 5.94, HBA 5, HBD 1, PSA 59.39, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(F)cc4)nc4ccccc43)CC2)c1
InChIKey: IJMFPSVLLJJHEC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 470.59, ALogP 6.07, HBA 4, HBD 1, PSA 50.16, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Br)cc4)nc4ccccc43)CC2)c1
InChIKey: VGOMSEQXNMIQQZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 531.5, ALogP 6.69, HBA 4, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CCc1ccc(-c2nc3ccccc3n2CCCN2CCC(c3cccc(NC(C)=O)c3)CC2)cc1
InChIKey: VBHVCGAXLQNUKU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 480.66, ALogP 6.49, HBA 4, HBD 1, PSA 50.16, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(C(C)C)cc4)nc4ccccc43)CC2)c1
InChIKey: BLTDUNBCBATPDX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 494.68, ALogP 7.05, HBA 4, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(-c5ccccc5)cc4)nc4ccccc43)CC2)c1
InChIKey: FFYYMPKYCYWKII-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.7, ALogP 7.6, HBA 4, HBD 1, PSA 50.16, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Oc5ccccc5)cc4)nc4ccccc43)CC2)c1
InChIKey: RTPFALYEQCCABR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 544.7, ALogP 7.72, HBA 5, HBD 1, PSA 59.39, QED 0.21
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(C#N)cc4)nc4ccccc43)CC2)c1
InChIKey: KAXRBHADDUJIRA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.61, ALogP 5.8, HBA 5, HBD 1, PSA 73.95, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4Cl)nc4ccccc43)CC2)c1
InChIKey: PCCMJGKKIJJHFG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521.49, ALogP 7.24, HBA 4, HBD 1, PSA 50.16, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)c(Cl)c4)nc4ccccc43)CC2)c1
InChIKey: JOTVZXKTHZLLOJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 521.49, ALogP 7.24, HBA 4, HBD 1, PSA 50.16, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4F)nc4ccccc43)CC2)c1
InChIKey: SKOOMZXKVTZFED-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 505.04, ALogP 6.72, HBA 4, HBD 1, PSA 50.16, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(F)c(F)c4)nc4ccccc43)CC2)c1
InChIKey: CHVMKRMHQYFFMP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.58, ALogP 6.21, HBA 4, HBD 1, PSA 50.16, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(F)cc4Cl)nc4ccccc43)CC2)c1
InChIKey: WNJONRNZPZGOBS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.04, ALogP 6.72, HBA 4, HBD 1, PSA 50.16, QED 0.3
Compound (SMILES): CC(=O)Nc1ccccc1C1CCN(CCCn2c(-c3ccc(Cl)cc3)nc3ccccc32)CC1
InChIKey: COJGZEOFLMQRAV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 487.05, ALogP 6.58, HBA 4, HBD 1, PSA 50.16, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)cc1
InChIKey: IREBAPCISJNXSW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 487.05, ALogP 6.58, HBA 4, HBD 1, PSA 50.16, QED 0.32
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)c1
InChIKey: OOQXIKNUUFVXBE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.1, ALogP 7.22, HBA 4, HBD 1, PSA 50.16, QED 0.27
Compound (SMILES): O=C(Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)c1)c1ccccc1
InChIKey: CADHMVFLBYSITK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 549.12, ALogP 7.88, HBA 4, HBD 1, PSA 50.16, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C3CCN(CCCn4c(-c5ccc(Cl)cc5)nc5ccccc54)CC3)c2)cc1
InChIKey: GWLJYMYPXWBAOY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 563.15, ALogP 8.19, HBA 4, HBD 1, PSA 50.16, QED 0.21
Compound (SMILES): O=C(Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)c1)c1cccc(Cl)c1
InChIKey: RJMQKFHABFCYKZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-labeled MCH from human MCH-R1 expressed in CHO by time-resolved fluorometric assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 583.56, ALogP 8.53, HBA 4, HBD 1, PSA 50.16, QED 0.2
Compound (SMILES): CC(O)CCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIKey: OYOODXKCWJLXMH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 345.53, ALogP 4.54, HBA 4, HBD 1, PSA 50.94, QED 0.85
Compound (SMILES): CC(O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: LWSUXLRGYIUHPP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 421.51, ALogP 5.64, HBA 4, HBD 1, PSA 50.94, QED 0.66
Compound (SMILES): CC(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: JRXYXRZPMZCAIV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 419.49, ALogP 5.85, HBA 4, HBD 0, PSA 47.78, QED 0.59
Compound (SMILES): CC(F)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ZTWDQFBBGCYGMR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.5, ALogP 6.62, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCCC(C)(F)F)(CC1)CC2
InChIKey: RJDVDAPIQXMABK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 441.49, ALogP 6.92, HBA 3, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): COCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: BQIIPZMTXFQIQG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.51, ALogP 5.91, HBA 4, HBD 0, PSA 39.94, QED 0.52
Compound (SMILES): CCOCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: QAWPXQQBJVQBKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.45, ALogP 5.13, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(COc3ccc(Cl)cc3)(CC1)CC2
InChIKey: UVDHSOZENUAPIZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 475.94, ALogP 6.83, HBA 4, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(COc3ccc(S(C)(=O)=O)cc3)(CC1)CC2
InChIKey: MUQZDSVVZOGCQZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.59, ALogP 5.58, HBA 6, HBD 0, PSA 74.08, QED 0.43
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNS(C)(=O)=O)(CC1)CC2
InChIKey: DFILCFKLBRQIOI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.51, ALogP 3.64, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=c1c2ccccc2oc2cc(OCCCN3CCCCC3)ccc12
InChIKey: LIFYJRQFNJPHLL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase activity assessed as uric acid formation pretreated for 15 mins before substrate addition measured after 5 mins
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 337.42, ALogP 4.2, HBA 4, HBD 0, PSA 42.68, QED 0.52
Compound (SMILES): O=c1c2ccccc2oc2cc(OCCCN3CCCC3)ccc12
InChIKey: VBYOPWGZNOQMLT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase activity assessed as uric acid formation pretreated for 15 mins before substrate addition measured after 5 mins
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 323.39, ALogP 3.81, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): CN1CCN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)CC1
InChIKey: MQURARBVAFPGBT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase activity assessed as uric acid formation pretreated for 15 mins before substrate addition measured after 5 mins
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 352.43, ALogP 2.96, HBA 5, HBD 0, PSA 45.92, QED 0.52
Compound (SMILES): CCN(CC)CCCOc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: OFHBYYGCUDLOAB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase activity assessed as uric acid formation pretreated for 15 mins before substrate addition measured after 5 mins
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 325.41, ALogP 4.06, HBA 4, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): O=c1c2ccc(O)cc2oc2cc(OCCCN3CCCCC3)ccc12
InChIKey: NJDMBAAEWNYXNF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase activity assessed as uric acid formation pretreated for 15 mins before substrate addition measured after 5 mins
Measurement: IC50 = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 353.42, ALogP 3.91, HBA 5, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): O=c1c2ccc(O)cc2oc2cc(OCCCN3CCCC3)ccc12
InChIKey: FXUVICBABAPEGP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase activity assessed as uric acid formation pretreated for 15 mins before substrate addition measured after 5 mins
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 339.39, ALogP 3.52, HBA 5, HBD 1, PSA 62.91, QED 0.57
Compound (SMILES): O=c1c2ccc(O)cc2oc2cc(OCCCNC3CC3)ccc12
InChIKey: WMTWKARCZPGLMP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase activity assessed as uric acid formation pretreated for 15 mins before substrate addition measured after 5 mins
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 325.36, ALogP 3.17, HBA 5, HBD 2, PSA 71.7, QED 0.54
Compound (SMILES): O=c1c2ccc(O)cc2oc2cc(OCCCNC3CCCCC3)ccc12
InChIKey: STODZTWLSUOBSX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase activity assessed as uric acid formation pretreated for 15 mins before substrate addition measured after 5 mins
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 367.45, ALogP 4.34, HBA 5, HBD 2, PSA 71.7, QED 0.5
Compound (SMILES): CCN(CC)CCCOc1ccc2c(=O)c3ccc(O)cc3oc2c1
InChIKey: CBMHVPYSCRBHLR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase activity assessed as uric acid formation pretreated for 15 mins before substrate addition measured after 5 mins
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 341.41, ALogP 3.76, HBA 5, HBD 1, PSA 62.91, QED 0.52
Compound (SMILES): O=c1c2ccc(O)cc2oc2cc(OCCCN3CCNCC3)ccc12
InChIKey: AZMDMDGSBZKDIT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase activity assessed as uric acid formation pretreated for 15 mins before substrate addition measured after 5 mins
Measurement: IC50 = 91900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 354.41, ALogP 2.33, HBA 6, HBD 2, PSA 74.94, QED 0.54
Compound (SMILES): CN1CCN(CCCOc2ccc3c(=O)c4ccc(O)cc4oc3c2)CC1
InChIKey: WTACCMKFRSXSOC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase activity assessed as uric acid formation pretreated for 15 mins before substrate addition measured after 5 mins
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.43, ALogP 2.67, HBA 6, HBD 1, PSA 66.15, QED 0.55
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c(c1)B(O)OC2
InChIKey: MHQWCNVYPLBFEA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 63220 nM (pChEMBL 4.199999809265137)
Descriptors: MW 274.11
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1ccccc1
InChIKey: HJXKOPMRKLRHPC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 46560 nM (pChEMBL 4.329999923706055)
Descriptors: MW 253.07
Compound (SMILES): O=C(ONc1ccccc1)c1ccc2c(c1)B(O)OC2
InChIKey: LGNLITNOQIWSMM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.07
Compound (SMILES): OB1OCc2ccc(Nc3ccccc3)cc21
InChIKey: CSONLIKZXPICDX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 225.06
Compound (SMILES): COc1cccc(Oc2ccc3c(c2)B(O)OC3)c1
InChIKey: IEVGZUPNZCLNKX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 256.07
Compound (SMILES): Nc1cccc(Oc2ccc3c(c2)B(O)OC3)c1
InChIKey: LDPQANUOAFUHJP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 241.06
Compound (SMILES): OCc1cccc(Oc2ccc3c(c2)B(O)OC3)c1
InChIKey: JEXHHBKLEOAAKS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 256.07
Compound (SMILES): NCc1cccc(Oc2ccc3c(c2)B(O)OC3)c1
InChIKey: VLILMVBZOGKIMC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 255.08
Compound (SMILES): OB1OCc2ccc(Oc3cccc(OCc4ccccc4)c3)cc21
InChIKey: CLWFJUVBEYCVES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 332.16
Compound (SMILES): CN(C)Cc1cccc(Oc2ccc3c(c2)B(O)OC3)c1
InChIKey: KNRDKVDONBYWOL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 283.14
Compound (SMILES): O=C(O)c1cccc(Oc2ccc3c(c2)B(O)OC3)c1
InChIKey: QGSZKBAQTGRVOX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 270.05
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIKey: UNGCWOQNUSRHBE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 256.07
Compound (SMILES): Nc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIKey: INUBKLXXHFEIEY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 241.06
Compound (SMILES): NCc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIKey: XLFGSVPPEZNIPQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 255.08
Compound (SMILES): CN(C)Cc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIKey: HXHUMWHGIXVNAT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 40630 nM (pChEMBL 4.389999866485596)
Descriptors: MW 283.14
Compound (SMILES): CCOC(=O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIKey: JABURMIKTRZXPS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 298.1
Compound (SMILES): O=C(O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIKey: UVIWTXKCGYBIJT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.05
Compound (SMILES): O=C(O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIKey: ZQEMCCCUMXEPCN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 272.03
Compound (SMILES): O=C(O)c1cnc(Oc2ccc3c(c2)B(O)OC3)nc1
InChIKey: PYLBHVLRISNLHE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 272.03
Compound (SMILES): CN(C(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1)c1ccccc1F
InChIKey: MQYPLUKKUACUGN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 3.72, HBA 5, HBD 0, PSA 52.57, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: WXQSNGSOFFPUSE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.24, HBA 5, HBD 0, PSA 49.33, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1F)N1CCC2(CC1)OCc1cc(Br)ccc1O2
InChIKey: DCIPWBDOWNKCCS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.27, ALogP 4.52, HBA 3, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): Cn1c(=O)n(C2CCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIKey: CMAXRDZPNRLDDJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.99, HBA 7, HBD 0, PSA 69.09, QED 0.45
Compound (SMILES): Cn1c(=O)n(C2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIKey: ISRSUPSGMWOLAG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.49, ALogP 4.38, HBA 7, HBD 0, PSA 69.09, QED 0.43
Compound (SMILES): CCn1c(=O)n(C2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIKey: NXTBLPPTZRPJCA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.52, ALogP 4.87, HBA 7, HBD 0, PSA 69.09, QED 0.4