lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc(Cl)c(-c8cnn(CC(F)(F)F)c8)n7)CC6)c5)CC4)cc3C2=O)C(=O)N1
InChIKey: QJZWJOZFNPAVQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human OVCAR-3 cells assessed as inhibition of retinoblastoma protein phosphorylation at S807/811 residues measured after 24 hrs by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 873.29, ALogP 3.68, HBA 13, HBD 2, PSA 183.04, QED 0.17
Compound (SMILES): O=c1sn(Cc2ccccc2)c(=O)n1C1CC1
InChIKey: XCVXZPIRGMYCSX-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 248.31, ALogP 1.45, HBA 5, HBD 0, PSA 44, QED 0.82
Compound (SMILES): O=c1ccc2ccc(OC[C@H]3CCCN3Cc3cccc4ccccc34)cc2o1
InChIKey: BTJWOOACVZLWTR-OAQYLSRUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as residual enzyme activity using acetylthiocholine iodide as substrate and measured for 10 mins by Ellman's colorimetric assay
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 385.46, ALogP 4.99, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): COCCNCc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1
InChIKey: LSTCJEUVNIWAET-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin)
Measurement: IC50 ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 525.51, ALogP 5.85, HBA 7, HBD 1, PSA 78, QED 0.2
Compound (SMILES): CCCC[C@H]1CNCCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21
InChIKey: MSARFVPGJQLYDU-SFHVURJKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 479.03, ALogP 5.4, HBA 6, HBD 4, PSA 90.97, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc(NC2CCNCC2)c1)n1cccc1-c1ccccc1
InChIKey: OVLNHLGPWXBYPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.5, ALogP 3.56, HBA 5, HBD 2, PSA 63.13, QED 0.71
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12
InChIKey: YLDFXRKVKYDLAL-VKMIRQPFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.51, ALogP 4.81, HBA 5, HBD 2, PSA 87.99, QED 0.31
Compound (SMILES): c1ccc2c(CN3CCC[C@H]3COc3ccc4c(c3)OCO4)cccc2c1
InChIKey: KCBQWGSKNSSEAF-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 361.44, ALogP 4.61, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): O=c1n(CCCN2C3CCC2(F)CC(COc2ccccc2F)C3)nc2ccccn12
InChIKey: LRSRGBOQLDFHSX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.48, ALogP 3.64, HBA 6, HBD 0, PSA 51.77, QED 0.54
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccccc5Br)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: XBVCCCHFNKHZGF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 902.33, ALogP 10.36, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): O=C(c1cc2ccc(C3CC3)cc2[nH]1)N1CCCc2cnccc2C1
InChIKey: FOEUSFMNKKBIIE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 331.42, ALogP 4.03, HBA 2, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NC3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: MSDIGPXZCVFNIA-UZNNEEJFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 612.82, ALogP 5.53, HBA 6, HBD 3, PSA 95.69, QED 0.28
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1F
InChIKey: VAZGJQAKGVIDTE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.42, ALogP 3.14, HBA 7, HBD 2, PSA 102.67, QED 0.44
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(F)cc3Cl)CC1)C(=O)N2
InChIKey: LCDVEXWIFOFQLI-QCKZDCLWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.87, ALogP 3.84, HBA 4, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CN1C(=O)CC[C@H]1C(=O)N2CCCCCCCC(=O)NO
InChIKey: BBHCLGHGLDHJEV-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 274.97 nM (pChEMBL 6.559999942779541)
Descriptors: MW 509.6, ALogP 3.96, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): COc1cc2ncnc(-n3cc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: MSHQVCFIYASUHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.37, ALogP 2.48, HBA 8, HBD 1, PSA 100.97, QED 0.6
Compound (SMILES): O=C(CCCCCn1cc(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)cn1)NO
InChIKey: AYHQBDMJHOUCFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 473.2 nM (pChEMBL 6.329999923706055)
Descriptors: MW 514.03, ALogP 4.64, HBA 9, HBD 4, PSA 126.22, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cc4c(Nc5ccc6scnc6c5)ncnc4s3)cn2)CC1
InChIKey: BVUCESWYYMEGAV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 533.68, ALogP 6.48, HBA 10, HBD 1, PSA 98.06, QED 0.28
Compound (SMILES): Cc1nc(C)n(C)c1-c1cc2c(Nc3ccc4scnc4c3)ncnc2s1
InChIKey: IZHVWABQIBNSJN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.51, ALogP 5.06, HBA 8, HBD 1, PSA 68.52, QED 0.46
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(F)cc3F)CC1)C(=O)N2
InChIKey: XFDILAXQJLVZRM-QCKZDCLWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.41, ALogP 3.32, HBA 4, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): C=C1C(=O)OCC1C(=O)N1Cc2cc3ccccc3nc2C1
InChIKey: ZBNZDAFYCKBXCS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 294.31, ALogP 1.81, HBA 4, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): C=CC(=O)NCCc1cn(Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c2ccccc12
InChIKey: UJUBUDLQXUGOAZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 773.37, ALogP 8.47, HBA 7, HBD 2, PSA 97.96, QED 0.08
Compound (SMILES): COC(=O)N1C(=O)[C@@]2(C=C[C@H](N=C=S)C[C@H]2C(=O)OC(C)(C)C)c2ccccc21
InChIKey: VLCCAYPVZWZEET-YHQOMNDMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 = 58180 nM (pChEMBL 4.239999771118164)
Descriptors: MW 414.48, ALogP 3.43, HBA 7, HBD 0, PSA 85.27, QED 0.32
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cc(Cl)cc(Cl)c1
InChIKey: KCNNMUASRUVWPZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 302.54, ALogP 4.26, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: LOJWBMOIAVGXTA-CKQQTVSASA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 546.43, ALogP 4.72, HBA 6, HBD 2, PSA 114.46, QED 0.48
Compound (SMILES): OCCN1CCC[C@@H](Nc2nnc(-c3ccc4occc4c3O)c3c2C2CCC3CC2)C1
InChIKey: UNBDWXPYOJFIBC-OFLPRAFFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin stimulated mouse BMDMs assessed as reduction in IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 40 mins prior to nigericin stimulation for 40 mins by ELISA
Measurement: IC50 = 15.29 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.54, ALogP 4.22, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIKey: LYDFHXWEODSTRR-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 553.06, ALogP 5.06, HBA 8, HBD 1, PSA 111.24, QED 0.35
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO
InChIKey: KLHSJLSXMSEODL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 716.9 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.89, ALogP 3.45, HBA 9, HBD 3, PSA 122.26, QED 0.21
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CCCCC1
InChIKey: OBKADHPQSBMNJS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.65, ALogP 4.48, HBA 6, HBD 2, PSA 112.7, QED 0.35
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)NC(=O)C32CCNCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: VZZXEYLCXZEFSH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 597.76, ALogP 4.48, HBA 6, HBD 4, PSA 115.56, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: FEGLHMBACWFPJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 519.51, ALogP 5.2, HBA 6, HBD 3, PSA 114.47, QED 0.26
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3ccccn3)c2)c2cc[nH]c12
InChIKey: ABQBTGKORANNEM-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 484.97, ALogP 4.52, HBA 5, HBD 2, PSA 104.39, QED 0.42
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(C(F)(F)F)cc1)CCN(Cc1cccc(F)c1)C2
InChIKey: UBJGKBXYDAQBLW-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia coli BL21 (DE3) using FITC-casein as substrate preincubated for 30 mins followed by substrate addition and measured every 60 secs for 30 mins by fluorescence based microplate reader analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.44, ALogP 4.26, HBA 5, HBD 0, PSA 42.54, QED 0.43
Compound (SMILES): CSc1ccccc1N1CCN(CCCCC2NC(C3CCCCC3)=NNC2=O)CC1
InChIKey: BVFNMWYWZSUBFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-HT1A receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]-OH-DPAT binding to 5-HT1A by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.66, ALogP 3.68, HBA 6, HBD 2, PSA 59.97, QED 0.47
Compound (SMILES): CCCNNC(=O)CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: PBIGREVGMNJQFD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.99, ALogP 3.98, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): COC(c1ccc(Cl)cc1Cl)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: ICJPDQSMINKMQC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 440.72, ALogP 3.68, HBA 6, HBD 1, PSA 76.04, QED 0.67
Compound (SMILES): CNC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3)CC1)C(=O)N2
InChIKey: FUYJOVUBSVXGMV-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 397.86, ALogP 2.83, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): CO[C@H]1C[C@@](c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)F)C3=O)c2)(c2nncn2C)C1
InChIKey: DZEXCTFXOCMPSR-BXDARHBISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin)
Measurement: IC50 ~ 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 521.61, ALogP 5.04, HBA 6, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): O=C(COc1cccc(F)c1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: ZTPIJRUMUFHROF-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 = 13940 nM (pChEMBL 4.860000133514404)
Descriptors: MW 423.44, ALogP 3.6, HBA 4, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)n2ncc3ccccc32)[C@H]2CC[C@@H]1O2
InChIKey: BPGQSHNCMBWOFV-XQHKEYJVSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 286.29, ALogP 1.55, HBA 5, HBD 1, PSA 81.42, QED 0.91
Compound (SMILES): CN(C)CCCn1c(SCc2ccc(/C=C/C(=O)NO)cc2)nc2ccccc21
InChIKey: NNVFBEZKIQPVJI-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.54, ALogP 3.8, HBA 6, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(S(=O)(=O)N(C)C)cc3Cl)cc2[nH]1
InChIKey: WWAPUHXVVWFCFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 421.91, ALogP 2.91, HBA 5, HBD 2, PSA 98.4, QED 0.66
Compound (SMILES): O=C(c1n[nH]c2c(F)cccc12)N1CCNc2ccccc2C1
InChIKey: IKSMMZYZVNFZSO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AHR stably tranfected in HEK293-T-REx cells co-expressing EGFP assessed as increase in AHR nuclear translocation incubated for 45 mins by Hoechst staining based fluorescence imaging analysis
Measurement: EC50 = 0.283 nM (pChEMBL 9.550000190734863)
Descriptors: MW 310.33, ALogP 2.77, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: YWZFTAXSTYRJPQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 441.41, ALogP 5.13, HBA 3, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(Cl)cc1)CCN(Cc1cccc(Cl)c1)C2
InChIKey: OGCLJICXDAEAJZ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia coli BL21 (DE3) using FITC-casein as substrate preincubated for 30 mins followed by substrate addition and measured every 60 secs for 30 mins by fluorescence based microplate reader analysis
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.35, ALogP 4.41, HBA 5, HBD 0, PSA 42.54, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: LXCQFPLXZUKPCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.45, ALogP 1.59, HBA 7, HBD 1, PSA 146.58, QED 0.43
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: MPLXTOSKANQSCG-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.92, ALogP 4.93, HBA 3, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCOCC2)c(F)c1
InChIKey: VWLBBTAJHPXAHK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.39, ALogP 3.88, HBA 4, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5c(C)cccc5F)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: QDFBNXTWGAZACO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 855.45, ALogP 10.04, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): Cc1ccc(O)c(C)c1-c1cc(-c2ccncc2)cc(C(N)=O)c1N
InChIKey: WMCIJTOVEOXHKF-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of recombinant human GST-tagged PKMYT1 (75 to 362 residues) expressed in insect cells using GTDEGIYDVPLLG as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 100.8 nM (pChEMBL 7)
Descriptors: MW 333.39, ALogP 3.42, HBA 4, HBD 3, PSA 102.23, QED 0.64
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): Cc1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)n1C
InChIKey: ITZFCWXHCWGEDT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.49, ALogP 4.75, HBA 8, HBD 1, PSA 68.52, QED 0.49
Compound (SMILES): OCc1ccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)o1
InChIKey: ZNAATVQWTPNZCN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.45, ALogP 4.8, HBA 8, HBD 2, PSA 84.07, QED 0.47
Compound (SMILES): CC(C)Oc1ccc2c(ccn2C(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1
InChIKey: ROSQCRBHAWFCGD-TWMKSMIVSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 343.38, ALogP 2.95, HBA 5, HBD 1, PSA 77.76, QED 0.92
Compound (SMILES): COc1cc(/C=C/C(=O)NCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccc1O
InChIKey: QHSCASMKWRGOJO-RIYZIHGNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by ThioflavinT staining based fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.48, ALogP 4.1, HBA 7, HBD 2, PSA 98.5, QED 0.4
Compound (SMILES): CN1CCCC(N2C(=O)c3cccc(N)c3C2=O)C1
InChIKey: SHJGMCUQOVSULQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma-2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 259.31, ALogP 0.96, HBA 4, HBD 1, PSA 66.64, QED 0.6
Compound (SMILES): CCN(c1cc(-c2cccc([C@@H]3C[C@H]3NC3CCOCC3)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: HUYYGHAVHYMIOU-UZNNEEJFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 612.82, ALogP 5.53, HBA 6, HBD 3, PSA 95.69, QED 0.28
Compound (SMILES): O=C1Nc2ccc(CO)cc2[C@]12CC[C@H](Oc1ncc(Cl)cc1Cl)CC2
InChIKey: XAMZLUVAMOZXSK-XVDXERDNSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.27, ALogP 4.09, HBA 4, HBD 2, PSA 71.45, QED 0.82
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCC(=O)N3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: UMYCBOGNIXEKPX-UZNNEEJFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 655.84, ALogP 4.21, HBA 7, HBD 3, PSA 116, QED 0.28
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4ccccc4CN(C)c4ccccc4)cccc23)cc(C)c1Cl
InChIKey: PKJVYAGUIMISSK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 553.1, ALogP 8.45, HBA 3, HBD 2, PSA 65.56, QED 0.17
Compound (SMILES): O=C(c1n[nH]c2ccccc12)N1CCNc2ccc(F)cc2C1
InChIKey: USDJEKDASUHKAI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AHR stably tranfected in HEK293-T-REx cells co-expressing EGFP assessed as increase in AHR nuclear translocation incubated for 45 mins by Hoechst staining based fluorescence imaging analysis
Measurement: EC50 = 0.154 nM (pChEMBL 9.8100004196167)
Descriptors: MW 310.33, ALogP 2.77, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): O=C(O)COCCNc1ncc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1
InChIKey: AQXPDWZAIGLMMC-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of 2-((5-(7-chloro-2-((3-((2-(5-(3-(5,5-difluoro-7,9-dimethyl-5H-4lambda4,5lambda4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamido)pentanamido)ethyl)amino)-3-oxopropyl)amino)-4H-benzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from NLuc fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Ki = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 437.35, ALogP 5.14, HBA 5, HBD 2, PSA 71.45, QED 0.45
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: LLHIPFSNLKQJDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.25, ALogP 1.79, HBA 7, HBD 0, PSA 109.48, QED 0.24
Compound (SMILES): O=C(OCCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: KYHNYMBBVCCSKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.33, ALogP 2.19, HBA 8, HBD 0, PSA 118.71, QED 0.22
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)/C(=C/c1nc3ccccc3[nH]1)C(=O)N2.Cl
InChIKey: FFCUGJYLROAILZ-VSORCOHTSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 14.37 nM (pChEMBL 7.840000152587891)
Descriptors: MW 430.49, ALogP 4.16, HBA 4, HBD 3, PSA 103.95, QED 0.42
Compound (SMILES): Cc1ccsc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2s1
InChIKey: GMILXUQYGYHXSL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.52, ALogP 6.08, HBA 7, HBD 1, PSA 50.7, QED 0.41
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3cccc([N+](=O)[O-])c3)C(=O)NC2=O)c2ccccc21
InChIKey: LEPXVWKPWNHGFM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 455.47, ALogP 3.71, HBA 7, HBD 1, PSA 112.06, QED 0.26
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCNC2
InChIKey: LBIHNERKYNXGRF-RBOXIYTFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition measured after 2 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 1.73, HBA 4, HBD 2, PSA 50.72, QED 0.82
Compound (SMILES): CCO[C@H]1c2cc(OC)c(OC)cc2[C@@]23CC[C@H](OC)C[C@@H]2N1CC3
InChIKey: LRRYCKWQNAHRIL-KJYZGMDISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition measured after 2 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.46, ALogP 3.26, HBA 5, HBD 0, PSA 40.16, QED 0.82
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2cncc(Cl)c2)cc1
InChIKey: MBHPRFZHIVZXHA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 290.71, ALogP 2.26, HBA 4, HBD 3, PSA 101.09, QED 0.46
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)c(-c8cnn(CC(F)(F)F)c8)n7)CC6)c5)C4)ccc3C2=O)C(=O)N1
InChIKey: COTLDOOFKOBCEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human OVCAR-3 cells assessed as inhibition of retinoblastoma protein phosphorylation at S807/811 residues measured after 24 hrs by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 845.83, ALogP 4.55, HBA 11, HBD 2, PSA 162.73, QED 0.17
Compound (SMILES): COc1cc(C(=O)NCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccc1O
InChIKey: LRUIETKMEQTOKD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by ThioflavinT staining based fluorescence assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 416.44, ALogP 3.7, HBA 7, HBD 2, PSA 98.5, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccc(F)cc12
InChIKey: FTIUQKFDJAVZFM-NJVGLYJLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 = 80680 nM (pChEMBL 4.090000152587891)
Descriptors: MW 508.57, ALogP 5.14, HBA 7, HBD 0, PSA 85.27, QED 0.25
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(N2CCOCC2)c(F)c1)c1ccc(C(F)(F)F)cc1
InChIKey: WISMDTLYDJXTEB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 454.42, ALogP 3.97, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@@H](CN(C)C)CC2)cc1
InChIKey: ZPRVCDPVYCHLDT-GUVMVGMHSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 313 nM (pChEMBL 6.5)
Descriptors: MW 687.95, ALogP 4.56, HBA 8, HBD 3, PSA 114.87, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1
InChIKey: GSEVBKJCGZMTOI-OCOZRVBESA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase incubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 440.49, ALogP 3.97, HBA 8, HBD 3, PSA 146, QED 0.39
Compound (SMILES): COc1ccc(Cn2c(=O)c3c(n4ccnc24)CCN(Cc2ccccc2)C3)cc1
InChIKey: TVXGLVYDYRFYRV-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia coli BL21 (DE3) using FITC-casein as substrate preincubated for 30 mins followed by substrate addition and measured every 60 secs for 30 mins by fluorescence based microplate reader analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.48, ALogP 3.11, HBA 6, HBD 0, PSA 51.77, QED 0.52
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4cccc(F)c4C)c(=O)c3cc2F)c1=O
InChIKey: LYCZJHMSZISUBI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In Vitro Assay: DHODH Enzymatic Assay: The following assay is referred to herein as the DHODH Enzymatic Assay. To detect DHODH enzyme activities, dichloroindophenol (DCIP) is added as the final electron acceptor in the assay. DCIP can accept electrons from the reduced coenzyme Q generated in the assay, or from dihydroorotate (DHO) via FMN by binding presumably to the ubiquinone pocket. DCIP solutions are blue, with an intense absorbance around 600 nm, but becomes colorless upon reduction (J. Biol. Chem. (1986) 261, 11386). The assay buffer contained 50 nM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM EDTA, and 0.1% Triton X-100 in MilliQ water. Substrate consisting of 20 mM DHO, 5 mM CoQ6, and 1 mM DCIP in assay buffer, initiates the reaction. The assay is run in end-point mode by quenching the reaction with the potent DHODH inhibitor brequinar. Absorbance measurements were obtained using the BMG Phera Star plate-reading spectrophotomer. Purified human DHODH was purchased from Proteros (cat. No. PR-0044). Chemicals were purchased from Sigma-Aldrich, Teknova, and Avanti Polar Lipids. Liquid handling was performed using Labcyte Echo and Formulatrix Tempest.
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 454.48, ALogP 3.56, HBA 7, HBD 1, PSA 82.05, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: JZNUQVWQYKUIFK-GUJKFWMDSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 462.38, ALogP 5.13, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cncc(Oc5ccccc5)c4)ccc32)c1
InChIKey: NRQIDOWJYXWOMS-LQJZCPKCSA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.66, ALogP 5.77, HBA 7, HBD 2, PSA 115.43, QED 0.19
Compound (SMILES): CNC(=O)c1cc(C)c(C(OC(C)(C)C)C(=O)O)c2c1CC[C@]21CC[C@@H](C)CC1
InChIKey: GVIAHLOZUOZVDM-CYCITACWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of HIV-1 integrase by ELISA based IN-DNA assembly/Strand transfer assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.55, ALogP 4.69, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)NC2CCCC2)[C@H]2CC[C@@H]1O2
InChIKey: VCKNXOKKMBZEHV-YTWAJWBKSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.3, ALogP 0.92, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4cc(C(=O)NC(C)C)c5ncccc5n4)cc3)cc2C(F)(F)F)CC1
InChIKey: DHKNQFPXBUBTEJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 992.9 nM (pChEMBL 6)
Descriptors: MW 605.67, ALogP 6.24, HBA 6, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4cc(C(=O)NC(C)C)c5ncccc5n4)cc3)cc2C(F)(F)F)CC1
InChIKey: QARIGWACNRPTIB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 631.66, ALogP 5.93, HBA 6, HBD 3, PSA 119.56, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: UYNOASONHKFIGV-CONSDPRKSA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 587.68, ALogP 4.69, HBA 7, HBD 4, PSA 133.92, QED 0.18
Compound (SMILES): COc1cc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)ccc1OCCCCN1CCOCC1
InChIKey: LDRICUHIKGPXCL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 12970 nM (pChEMBL 4.889999866485596)
Descriptors: MW 597.72, ALogP 4.3, HBA 9, HBD 1, PSA 99.85, QED 0.18
Compound (SMILES): CCCCCCc1cncn1CC(=O)OCC
InChIKey: AUBAEOUCTADATB-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of pyocyanin production at 20 uM incubated for 24 hrs by absorbance based assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 238.33, ALogP 2.57, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): Nc1nc(NCCc2nc(Br)[nH]c2Br)c2nc[nH]c2n1
InChIKey: YYLQOHRGXSPMPT-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAcalpha (unknown origin) using CREB KRREILSRRPSYR-biotinylated peptide as substrate incubated for 45 mins in presence of ATP by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 402.05, ALogP 1.84, HBA 6, HBD 4, PSA 121.19, QED 0.53
Compound (SMILES): O=C1C=C(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)S/C1=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: FCBVCVDXBJIMPB-MSUUIHNZSA-N
Target: RNA N(6)-adenosine-methyltransferase METTL16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W50
Assay: Inhibition of METTL16 (unknown origin)
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 486.88, ALogP 4.16, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNCC(N)=O)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: UTBKDGIXQCTFPU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 776.38, ALogP 7.24, HBA 8, HBD 3, PSA 123.98, QED 0.08
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)cc2)c2occc2c1
InChIKey: AQEJVMNRRSANFM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 263.25, ALogP 3.67, HBA 3, HBD 1, PSA 74.23, QED 0.77
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)c2cc[nH]c2c1
InChIKey: QSVCYCVGLSKBCQ-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 271.7, ALogP 4.19, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CC(=O)O.O=C(CCCCCN1C(=O)[C@@H]2CCCN2Cc2ccccc21)NO
InChIKey: MJUHZHGDWPHUEQ-NTISSMGPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 8.45 nM (pChEMBL 8.069999694824219)
Descriptors: MW 331.42, ALogP 2.06, HBA 4, HBD 2, PSA 72.88, QED 0.48
Compound (SMILES): C/C(Cn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(Cl)cc21)=N\NC(N)=S
InChIKey: KLDVGBAAUWGUMC-QPJQQBGISA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of drug-resistant Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 10880 nM (pChEMBL 4.960000038146973)
Descriptors: MW 424.91, ALogP 2.71, HBA 7, HBD 3, PSA 111.32, QED 0.34
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCN4CCCCC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: LVDBFFMFRUXAKZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 565.72, ALogP 5.45, HBA 7, HBD 1, PSA 81.39, QED 0.18
Compound (SMILES): C[C@H]1CCN(c2nc(N3CCOCC3)cc(=O)[nH]2)[C@@H]1Cc1ccccc1
InChIKey: OVFIHIWNXSZYOH-DOTOQJQBSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Binding affinity to ATM (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 354.45, ALogP 2.06, HBA 5, HBD 1, PSA 61.46, QED 0.91