lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PBYYJLLPVUHTOO-NZIYMXFHSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki > 1065 nM (pChEMBL 5.9730000495910645)
Descriptors: MW 2240.65
Compound (SMILES): O=C(CS(=O)(=O)O)Nc1cc(I)cc(I)c1
InChIKey: FMXIZSWMQRVRHJ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 using pNPP as substrate incubated for 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 467.02, ALogP 1.72, HBA 3, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(C)cc1C#N
InChIKey: XSDNYWMZDXTSBT-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.34, ALogP 3.83, HBA 5, HBD 1, PSA 87.88, QED 0.72
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(-c2cc(Cl)c(O)c(Cl)c2)ccc1OCc1cc(F)cc(F)c1
InChIKey: VGDFJPVVKISNSR-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB using pNPP as substrate incubated for 10 mins and measured by spectrophotometric method
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 535.36, ALogP 5.14, HBA 5, HBD 3, PSA 87.66, QED 0.24
Compound (SMILES): CCOc1ccc2c(c1)C(c1c[nH]c(C)n1)=CN(C)C(=O)[C@@H]2C
InChIKey: AWMLOQKKXSCDOQ-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.39, ALogP 3.08, HBA 3, HBD 1, PSA 58.22, QED 0.95
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: CBJGLFBQVWKKME-GITDKGITSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 4333.8
Compound (SMILES): CCCOc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: GOLVIQOSJLDJBV-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 473.04, ALogP 2.66, HBA 5, HBD 1, PSA 82.19, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PLVLSNQZGZNMHT-UVNNSYGWSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 2192.61
Compound (SMILES): CC(C)CC1CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: UUWNQXUHQXRBNH-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 324.39, ALogP 3.06, HBA 7, HBD 2, PSA 107.09, QED 0.76
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OC(CO)CO)ccc21
InChIKey: APYLADTZAHZDAA-SNVBAGLBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.32, ALogP 0.96, HBA 4, HBD 2, PSA 70, QED 0.86
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: AXESGCAZRMAOJU-JETRBJTASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as inhibition constant by FITC- Competitive binding assay
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1004.02
Compound (SMILES): NC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)c2F)c2ccccc12
InChIKey: SZFKVCKCYWZIBE-INIZCTEOSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 488.32, ALogP 2.67, HBA 5, HBD 2, PSA 110.32, QED 0.58
Compound (SMILES): CN(C)CCn1cnc2ccc(NS(=O)(=O)c3ccc4c(Cl)cccc4c3)cc21
InChIKey: PAQRGWSIIAUBAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5-HT6R expressed in HEK293 cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.95, ALogP 4.21, HBA 5, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(OCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OC(=O)NCCc1ccccc1
InChIKey: QCTFVKSUOJNDIU-PKWAGSGHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC-3 cells assessed as measuring phosphorylated S6K level incubated for 24 hrs by AlphaLISA assay
Measurement: IC50 < 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 1091.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ncccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: TVMUEUNXLWQYJV-YNMKYOMQSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 2151.56
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C(C)=C\CSc1ccccc1C(=O)NCCCCC(=O)NO
InChIKey: OSRZUCVYASYLSC-ZTRHBWBISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 472.7, ALogP 6.6, HBA 4, HBD 3, PSA 78.43, QED 0.09
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: OCDSGFDIGZDBPP-HEHNFIMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 787.91, ALogP 8.87, HBA 11, HBD 0, PSA 122.97, QED 0.02
Compound (SMILES): Cc1noc(C2(C)CCCc3sc(N)c(C#N)c32)n1
InChIKey: GCPSWBLKCBIXGB-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12V mutant (unknown origin) assessed as dissociation constant by HSQC NMR spectroscopy analysis
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.35, ALogP 2.54, HBA 6, HBD 1, PSA 88.73, QED 0.86
Compound (SMILES): Brc1cc(NC[C@H]2CCCCN2)c2cn[nH]c2c1
InChIKey: DOHLUHMLJZLAIB-SNVBAGLBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 17360 nM (pChEMBL 4.760000228881836)
Descriptors: MW 309.21, ALogP 2.88, HBA 3, HBD 3, PSA 52.74, QED 0.82
Compound (SMILES): COc1cc(C(=O)OCCCN(CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: IYWBMSPXEMELIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 789.92, ALogP 9.25, HBA 11, HBD 0, PSA 122.97, QED 0.03
Compound (SMILES): Cc1cc(-c2ccccc2)cn(C)c1=O
InChIKey: KCUFFWVFUSXTSP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 199.25, ALogP 2.36, HBA 2, HBD 0, PSA 22, QED 0.69
Compound (SMILES): CCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3F)cc2)nn1
InChIKey: FVMKDRBRJVFFEX-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of DDX3X (unknown origin) helicase activity
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.4, ALogP 4.39, HBA 4, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2O)SC1=S)Nc1cc(F)cc(F)c1
InChIKey: IDOSSSMSNUFLKK-APSNUPSMSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.46, ALogP 3.9, HBA 5, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): CCC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCC(C)C)c23)c1
InChIKey: GYFHWHMKICJOJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 512.66, ALogP 5.43, HBA 6, HBD 2, PSA 86.38, QED 0.33
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)C(c1ccccc1)=CN(C)C(=O)C2C
InChIKey: SBTCRCBTVIWZKY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.46, ALogP 3.44, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): NCCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: YKSXWCJWWXTEGQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate preincubated for 30 mins followed by substrate addition by fluorescence microplate reader assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.62, ALogP 2.85, HBA 6, HBD 3, PSA 117.94, QED 0.25
Compound (SMILES): CCCCc1cn(-c2ccc(NC(=O)Nc3ccc(C)nc3)cc2)nn1
InChIKey: XMGGVDLCELVVKS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of DDX3X (unknown origin) helicase activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.43, ALogP 3.96, HBA 5, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CCF)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIKey: ZACZRSGDYBOFBA-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.87, ALogP 2.04, HBA 5, HBD 2, PSA 110.32, QED 0.51
Compound (SMILES): CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CCC1
InChIKey: IRCGXDFJTQYSNR-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 364.41, ALogP 2.57, HBA 9, HBD 3, PSA 147.69, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIKey: HVVTVVRGPXZFPU-WPWMEQJKSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.52, ALogP 4.63, HBA 8, HBD 4, PSA 116.22, QED 0.22
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIKey: MELJYNUKCBXZHQ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464.). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 571.05, ALogP 3.61, HBA 6, HBD 3, PSA 139.42, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(NN3CCOCC3)n2)cc1
InChIKey: ZVLRJCSUOKVMQL-HZHRSRAPSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 447.5, ALogP 2.68, HBA 10, HBD 4, PSA 128.69, QED 0.3
Compound (SMILES): O=C1Cc2cc(NC(=O)[C@H]3CCCN3C(=O)C3(c4cccc(Cl)c4)CCCC3)ccc2N1
InChIKey: ZYDFIVACIJOZEH-OAQYLSRUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by RapdiFire-MS/MS analysis
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.95, ALogP 4.28, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: MUKADOUABNGFAZ-CHJZMUPVSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 2202.6
Compound (SMILES): O=C(O)CNC(=O)c1cnc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)nc1O
InChIKey: JATXZMTVEDWYQP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO production measured after 24 hrs by ELISA
Measurement: EC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.22, ALogP 1.1, HBA 7, HBD 4, PSA 158.58, QED 0.54
Compound (SMILES): CCCCn1ccn2c(-c3ccc4[nH]ccc4c3)c(C)nc2c1=O
InChIKey: ORMJFUKEVKSSGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at mGluR2 receptor (unknown origin) assessed as glutamate-induced [35S]GTPgammaS binding
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 320.4, ALogP 3.75, HBA 4, HBD 1, PSA 55.09, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCNC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: HOZHRWQAIWSTIC-FHJXQBLUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1863.98
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)[C@H](C)C1
InChIKey: LILAFWUPCNXBOP-MRXNPFEDSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.01, ALogP 2.27, HBA 5, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): CCC(C)(C)NCC(O)c1cc(O)cc(OC(=O)N(C)C)c1
InChIKey: AMMYGOHPPALBLV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.39, ALogP 2.26, HBA 5, HBD 3, PSA 82.03, QED 0.75
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4cc(-c5ccc(F)nc5)ccn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: XSULWBOSFQDHJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full-length N-terminal His-tagged human c-Abl kinase (2 to 1130 residues) expressed in baculovirus expression system using Tk-substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.53, ALogP 7.1, HBA 6, HBD 2, PSA 84.73, QED 0.18
Compound (SMILES): Cc1noc(C)c1CSc1nnc(C)n1N
InChIKey: FHGHZWQFGFIAFZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in Escherichia coli BL21 (DE3) using [Lys(Ac)5/8/12/16]-histone H4 (1 to 21residues)-GGK as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 191000 nM (pChEMBL 3.7200000286102295)
Descriptors: MW 239.3, ALogP 1.2, HBA 7, HBD 1, PSA 82.76, QED 0.64
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCCCCC2)c2ccccc12
InChIKey: IBXBYJPJEMMPRZ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 514, ALogP 3.8, HBA 5, HBD 2, PSA 110.32, QED 0.45
Compound (SMILES): C#CCNc1ccc(/C=C2/SC(=O)NC2=O)cc1
InChIKey: COKNPTWLLZBCKS-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 258.3, ALogP 2.06, HBA 4, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): O=c1ccc2ccc(OCCCCSC(=S)N3CCCCC3)cc2[nH]1
InChIKey: YPSQYTBEQRIXAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.55, ALogP 4.19, HBA 4, HBD 1, PSA 45.33, QED 0.6
Compound (SMILES): O=C(c1ccc2c(-c3ccncc3)nc(-c3ccccc3)nc2c1)N1CCCCC1
InChIKey: FPZHIQIYXPMRLG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.48, ALogP 4.98, HBA 4, HBD 0, PSA 58.98, QED 0.49
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCn5cc(CCCCO[C@@H]6CC[C@@H](C[C@@H](C)[C@@H]7CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]8CC[C@@H](C)[C@@](O)(O8)C(=O)C(=O)N8CCCC[C@H]8C(=O)O7)C[C@H]6OC)nn5)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: BULCAZWQSLGSEA-ZPJDDYFKSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as measuring phosphorylated P70S6K incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1818.27
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O)C1CC2C=CCC(C2)C1
InChIKey: XMVDTWUKZMEFKE-MUXVVJRASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 447.58, ALogP 2.33, HBA 5, HBD 3, PSA 113.6, QED 0.35
Compound (SMILES): NCC1OCCc2sccc21
InChIKey: NMVKUIFBCHQTHO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 169.25, ALogP 1.32, HBA 3, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: LZAUVQWXLSHGJJ-ZVWKKYBFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 461.6, ALogP 2.55, HBA 5, HBD 3, PSA 113.6, QED 0.43
Compound (SMILES): CC1CCN(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3OCC3CC3)CC2)CC1
InChIKey: GMDXQZWEFMNLOY-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 485.05, ALogP 2.66, HBA 5, HBD 1, PSA 82.19, QED 0.61
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3nccnc3cc2OC)[nH]1
InChIKey: MDGXAKPJTXGCJJ-RPWUZVMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 546.72, ALogP 5.24, HBA 7, HBD 2, PSA 113.1, QED 0.28
Compound (SMILES): C[C@H]1Cc2cc(C(N)=O)cnc2N1
InChIKey: HLBSXLCCTVSVBK-YFKPBYRVSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 177.21, ALogP 0.54, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): O=C(c1ccc(O)c(Sc2ccc3c(c2)OCCO3)c1)N1Cc2ccccc2C1
InChIKey: GNTZGEZCMHJEGG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant Hsp90alpha (1 to 223 residues) expressed in Escherichia coli BL21(DE3) incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 405.48, ALogP 4.47, HBA 5, HBD 1, PSA 59, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIKey: OPRQAJLGXUTAQS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to His-tagged full-length recombinant human DDX3X expressed in Escherichia coli assessed as inhibition constant in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 369.4, ALogP 3.25, HBA 7, HBD 1, PSA 90.41, QED 0.69
Compound (SMILES): CCCC[S+]([O-])c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: JIHQJICLZDQYMO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 386.52, ALogP 5.87, HBA 3, HBD 0, PSA 48.84, QED 0.39
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(Br)c(C=O)nc23)ncc1C#N
InChIKey: NOUIZFGCDUKJHJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.29, ALogP 2.73, HBA 8, HBD 2, PSA 121.93, QED 0.41
Compound (SMILES): COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIKey: ZODQFDJFYCHHMP-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 493.44, ALogP 5.19, HBA 6, HBD 1, PSA 97.11, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIKey: GMYHAAHBTSBLRX-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464.). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 572.04, ALogP 3.16, HBA 6, HBD 4, PSA 151.45, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)C(C)C
InChIKey: OEGDDALGWUPNPV-IICYXNPTSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as inhibition constant by FITC- Competitive binding assay
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1316.44
Compound (SMILES): CNC(=O)c1ccn2c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(-c3ccccn3)nc2c1
InChIKey: JTYIQCQZDXKGNU-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 430.35, ALogP 1.61, HBA 7, HBD 2, PSA 114.15, QED 0.51
Compound (SMILES): C[C@@H]1Cc2cc(C(N)=O)cnc2N1
InChIKey: HLBSXLCCTVSVBK-RXMQYKEDSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 177.21, ALogP 0.54, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(O)c(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O
InChIKey: ZPYJBMSCFWZBRZ-PTKNJCLRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His-tagged recombinant human PTP1B expressed in Escherichia coli
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 432.38, ALogP -0.81, HBA 10, HBD 6, PSA 173.98, QED 0.31
Compound (SMILES): C=COC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIKey: CJSFJMLQENUVKX-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 469.58, ALogP 3.25, HBA 7, HBD 2, PSA 123.27, QED 0.23
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: OJOXAEQFLONDRX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.68, ALogP 3.46, HBA 10, HBD 1, PSA 99.49, QED 0.48
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1Cl
InChIKey: VQUZOZOEDPTJRR-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 195.61, ALogP 1.32, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CNC(=O)CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: OWXLZXYNCAFGAK-ZEVGJPGMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1863.98
Compound (SMILES): CC(C)c1snc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(-c3nn[nH]n3)c2)c(C(F)(F)F)n1
InChIKey: QNSUCMFLWOTUNB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells assessed as transcriptional activity by measuring fluorescence intensity by luciferase reporter assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 634.51, ALogP 8.05, HBA 8, HBD 1, PSA 92.71, QED 0.18
Compound (SMILES): NCCN[C@H](CCB(O)O)C(=O)O
InChIKey: KLPDWPAGBCOYKE-RXMQYKEDSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of human GGT1 transpeptidation in Pichia pastoris using L-GpNA as substrate in presence of Gly-Gly
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 190.01
Compound (SMILES): Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3Cl)CC2)c1C#N
InChIKey: YBVDOWOAPVPVJA-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.05, ALogP 3.83, HBA 6, HBD 0, PSA 58.75, QED 0.53
Compound (SMILES): O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)N4CCS(=O)(=O)CC4)c(F)c3)cc2F)nc2c1CCC2
InChIKey: ZTKCDRZKCVCXPZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate preincubated for 30 mins followed by substrate addition by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 567.66, ALogP 2.92, HBA 7, HBD 1, PSA 117.27, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(CO)c(O)c1C2=O
InChIKey: GBOXXPDYGCCHJN-FSPHWQEPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His-tagged recombinant human PTP1B expressed in Escherichia coli
Measurement: IC50 = 11260 nM (pChEMBL 4.949999809265137)
Descriptors: MW 594.52, ALogP -2.69, HBA 15, HBD 8, PSA 242.13, QED 0.14
Compound (SMILES): CCOC(=O)/C=C/OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIKey: WXODXFJJDXTJGG-VYFKROBPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 541.64, ALogP 3.19, HBA 9, HBD 2, PSA 149.57, QED 0.13
Compound (SMILES): N.O=C(Nc1ccccc1)NS(=O)(=O)O
InChIKey: OVKLIZLBCKOAEA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 using pNPP as substrate incubated for 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 216.22, ALogP 0.61, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(N4CCCC4)ccc3c2)[nH]1
InChIKey: BPGNCVTVTQPXKS-PXJZQJOASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 570.78, ALogP 6.04, HBA 6, HBD 2, PSA 94.22, QED 0.26
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N
InChIKey: FNGUXMMZSCMHDU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 556.42, ALogP 2.52, HBA 10, HBD 2, PSA 134.4, QED 0.29
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC(C)(C)[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CSSC[C@@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: HUFVTTXOVNSUAU-RJRAAHCASA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1718.72
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](C)C(=O)N(C)C=C2
InChIKey: DIOZLEANHAFFJH-SECBINFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 247.29, ALogP 2.25, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): C/C(=N\NCCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O)c1cccs1
InChIKey: MVHLLRLBRUAOFI-QFHPJZRHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 491.64, ALogP 5.77, HBA 7, HBD 1, PSA 71, QED 0.17
Compound (SMILES): CCCC1CCN(C(=O)N2CCN(S(=O)(=O)N3CCN(CC(=O)Nc4cc(Cl)ccc4OC)CC3)CC2)CC1
InChIKey: HVLGDHFWAPSPIV-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.17, ALogP 2.4, HBA 6, HBD 1, PSA 105.74, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)C(C)O
InChIKey: FENQLIYFDTYLJS-ZQXHBSFISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 3489.79
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC1=O
InChIKey: PUGADMMHLFKTDQ-NNDJLWKZSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 2165.49
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCC(=O)N2CCOCC2)n1
InChIKey: YIIRCSQUJPUWPZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.89, ALogP 2.8, HBA 8, HBD 1, PSA 108.39, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DJNOWIANVQMHFJ-INDKGIEWSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 2161.59
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(O)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.[Na+]
InChIKey: OXFCTAAAUSBQAO-RSCJKICTSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 559.68, ALogP 0.68, HBA 8, HBD 6, PSA 191.36, QED 0.2
Compound (SMILES): COc1ccc(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)F)[nH]c1=O
InChIKey: LCCJXGGFYYWNBD-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 392.33, ALogP 3.65, HBA 5, HBD 1, PSA 73.32, QED 0.74
Compound (SMILES): CCC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OC(C)C)c23)c1
InChIKey: WLQUQTHWWMACGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type GST-tagged EGFR expressed in Sf9 cells assessed as substrate phosphorylation using TK-peptide as substrate incubated for 25 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 498.63, ALogP 5.18, HBA 6, HBD 2, PSA 86.38, QED 0.37
Compound (SMILES): O=C(c1ccc2ncc(-c3ccc4nc(Cl)ccc4c3)nc2c1)N1CCCCC1
InChIKey: YKNAMDWCZPPKAQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 402.89, ALogP 5.12, HBA 4, HBD 0, PSA 58.98, QED 0.44
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCOC[C@@H]2CO)n1
InChIKey: XVGSKZXXLKUEIO-INIZCTEOSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 494.93, ALogP 2.63, HBA 9, HBD 2, PSA 111.55, QED 0.44
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(C)(C)SSC(C)(C)[C@@H](NC(=O)CN)C(=O)N2
InChIKey: MXCGAVBCIMSYFN-GBYOZMAQSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1746.78
Compound (SMILES): O=C(c1ccc2cnc(-c3ccccc3)nc2c1)N1CCCCC1
InChIKey: GVDKFQCNFKARCF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.39, ALogP 3.92, HBA 3, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): NC(=O)c1nn(CC(=O)NCC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIKey: CUVBWNPHKRAMSM-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.83, ALogP 1.36, HBA 5, HBD 3, PSA 119.11, QED 0.54
Compound (SMILES): C=COC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN
InChIKey: VZZKWBGFOOXKQF-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 269.34, ALogP 0.12, HBA 5, HBD 2, PSA 98.65, QED 0.39
Compound (SMILES): CNc1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cn1
InChIKey: KWCURVRHRKQEDF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 347.42, ALogP 3.36, HBA 5, HBD 1, PSA 71.01, QED 0.79