lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccc(OC[C@@H]2CCCN2Cc2ccccc2)c1
InChIKey: VTHJRXXYWWWGPF-KRWDZBQOSA-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 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 312.37, ALogP 3.64, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)NC(=N)N)cc2)c1
InChIKey: LQSGNVRSAGFWEF-FMQUCBEESA-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 = 22660 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.4, ALogP 1.94, HBA 7, HBD 5, PSA 170.09, QED 0.23
Compound (SMILES): CCN1CCC2(CC1)C(=O)N(C)c1cc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(N(CC)C4CCOCC4)c3)ccc12
InChIKey: FGKMZLQTZZDXDA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 639.84, ALogP 5.23, HBA 6, HBD 2, PSA 97.98, QED 0.35
Compound (SMILES): COC1CCN(C(=O)c2ccc(Nc3cc4[nH]c(C(=O)N(C)C)cc4cn3)c(Cl)c2)CC1
InChIKey: VXHHRUITLRQZFT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 455.95, ALogP 3.91, HBA 5, HBD 2, PSA 90.56, QED 0.61
Compound (SMILES): CC(=O)O.O=C(CCCCCCN1C(=O)[C@@H]2CCCN2Cc2ccccc21)NO
InChIKey: FWTQDCRHWHUSRL-LMOVPXPDSA-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 = 294.35 nM (pChEMBL 6.53000020980835)
Descriptors: MW 345.44, ALogP 2.45, HBA 4, HBD 2, PSA 72.88, QED 0.45
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(C(=O)NCC5CC5)nn(C)c4Cn4cc(C)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: PUFPNABWMWXBPG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 678.23, ALogP 8, HBA 6, HBD 3, PSA 114.17, QED 0.11
Compound (SMILES): COc1cc2c(cc1O)CN1C(=O)CC[C@H]1C(=O)N2CCCCCC(=O)NO
InChIKey: QEGXUSZKKPFPQO-ZDUSSCGKSA-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 = 15.56 nM (pChEMBL 7.809999942779541)
Descriptors: MW 391.42, ALogP 1.3, HBA 6, HBD 3, PSA 119.41, QED 0.37
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2cccc(F)c2)CC1
InChIKey: QREQNCZEUBAOOX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 508.56, ALogP 3.45, HBA 6, HBD 2, PSA 112.7, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCN(CCN5CCOCC5)S(=O)(=O)c5ccc(F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: ULWOGXVITYJIMJ-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 990.64, ALogP 9.33, HBA 10, HBD 1, PSA 118.71, QED 0.07
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C(N)=O)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: FDMOOCBIEDAMOF-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.24, ALogP 1.33, HBA 8, HBD 3, PSA 165.82, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1cc(Br)ccc12
InChIKey: IPPURSNPMUWVNF-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 = 15380 nM (pChEMBL 4.809999942779541)
Descriptors: MW 569.48, ALogP 5.76, HBA 7, HBD 0, PSA 85.27, QED 0.2
Compound (SMILES): CCCCCCCc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: ZDRAZCMSUQENNX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 372.37
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4ccccc4)c(-c4cnn(C)c4)c3n2)cnc1OC
InChIKey: IRLZQIIOZUOUHZ-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 514.55, ALogP 3.41, HBA 10, HBD 2, PSA 129.72, QED 0.29
Compound (SMILES): O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1ccccc1
InChIKey: XBHTWHZBPNLIOV-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 = 1 nM (pChEMBL 9)
Descriptors: MW 367.47, ALogP 2.8, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): CCCCSC(=O)N[C@H]1CCOC1=O
InChIKey: QODQGGFSPGJRAI-ZETCQYMHSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at PqsR in wild-type Pseudomonas aeruginosa PAO1-L assessed as reduction in HHQ level at 0.1 uM by LCMS/MS analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 217.29, ALogP 1.54, HBA 4, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCN4CCN(C)CC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: CXVZAPGFMCRPCD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 580.73, ALogP 4.21, HBA 8, HBD 1, PSA 84.63, QED 0.2
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4ccccc4Cn4ccc5ccccc54)cccc23)cc(C)c1Cl
InChIKey: ITPTVDWUVKAQRO-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 563.1, ALogP 8.82, HBA 3, HBD 2, PSA 67.25, QED 0.17
Compound (SMILES): COc1ccc(OCc2c(-c3cccc4c(CCCOc5cc(C)c(Cl)c(C)c5)c(C(=O)O)[nH]c34)c(C(=O)NCC3CC3)nn2C)cc1
InChIKey: BXINAFKPRVVRBF-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 671.19, ALogP 7.28, HBA 7, HBD 3, PSA 127.7, QED 0.11
Compound (SMILES): Br.Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1.O
InChIKey: IBFYBPDPBLVHHZ-TULUPMBKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-MCA as substrate by fluorescence based analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12
InChIKey: OSCUUKCJCLIQQJ-KDLAUNOPSA-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 = 29440 nM (pChEMBL 4.53000020980835)
Descriptors: MW 448.5, ALogP 3.83, HBA 7, HBD 0, PSA 85.27, QED 0.31
Compound (SMILES): COc1cc(-c2ccn3nc(N)cc3n2)cnc1OC
InChIKey: JUMHBOXYBKXAMA-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 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 271.28, ALogP 1.39, HBA 7, HBD 1, PSA 87.56, QED 0.77
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)c1ccccc1/N=N/c1c(O)ccc2ccccc12
InChIKey: KMVZXFMYRWGVAS-XJPNONJMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 16770 nM (pChEMBL 4.78000020980835)
Descriptors: MW 425.44, ALogP 5.52, HBA 5, HBD 3, PSA 111.35, QED 0.35
Compound (SMILES): Cc1ccc(N2C[C@H](C)n3ncc(-c4ccnc(C)c4)c3C2=O)cc1
InChIKey: ITCWHHIWQZORBB-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 332.41, ALogP 3.78, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): CCOc1ccc(C(=O)Oc2cncc(Cl)c2)cc1
InChIKey: CVVCEUBTNYCUBJ-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 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 277.71, ALogP 3.35, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): C#CCOc1ccc(-c2cc(/C=C\c3ccccc3)ncn2)cc1
InChIKey: PBLQMEYOFYSOAL-FLIBITNWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 10892 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.37, ALogP 4.33, HBA 3, HBD 0, PSA 35.01, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: FRMRLOFKQGQONW-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 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 348.34, ALogP 0.04, HBA 6, HBD 2, PSA 142.23, QED 0.64
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(CC3CCOCC3)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FHANRLSFLMVNPQ-YFXFWNCGSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 726.96, ALogP 7.42, HBA 7, HBD 2, PSA 113.2, QED 0.21
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ncccc1/N=N/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: WXLOFEBPGGJEFU-GHFCYRQVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 22440 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.46, ALogP 5, HBA 7, HBD 2, PSA 113.24, QED 0.32
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccccc1F
InChIKey: WZNKVFJLWZGOFG-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 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 251.64, ALogP 3.09, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): Cc1cc(C(=O)NCC(C)C)c2c(c1C(OC(C)(C)C)C(=O)O)[C@]1(CC2)CC[C@@H](C)CC1
InChIKey: DNGHZSVTROHRFC-IYJHBTDNSA-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 443.63, ALogP 5.72, HBA 3, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CC(C)OC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12
InChIKey: WJWARSQRDRDDGM-ZVOVDXHFSA-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 = 72880 nM (pChEMBL 4.139999866485596)
Descriptors: MW 476.55, ALogP 4.61, HBA 7, HBD 0, PSA 85.27, QED 0.27
Compound (SMILES): CCOC(=O)c1cc(Cl)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIKey: OLOPQVCANYOEAV-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 601.53, ALogP 6.11, HBA 8, HBD 1, PSA 111.24, QED 0.26
Compound (SMILES): c1ccc(CN2CCC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: DZQBXLNMNOKHNS-INIZCTEOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE assessed as residual enzyme activity using butyrylthiocholine iodide as substrate by Ellman's colorimetric assay
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 311.38, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): O=C(O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: CPEDTDGXNOWRTM-VWLOTQADSA-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 437.5, ALogP 5.58, HBA 5, HBD 2, PSA 84.34, QED 0.39
Compound (SMILES): CC(=O)N1CCC(NC(=O)C(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)NC(=O)C2(c3ccccc3)CC2)CC1
InChIKey: AWONBQRZORTHIO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 601.71, ALogP 3.69, HBA 7, HBD 2, PSA 133.01, QED 0.3
Compound (SMILES): CCCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OCC)c2)cc1
InChIKey: XHBDLWRBPOXMSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 502.61, ALogP 4.79, HBA 7, HBD 1, PSA 102.01, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)Cc4cccc5ccccc45)[C@H]12)OC3=O
InChIKey: JPEGNKAXYSEQDC-BEBSEGTMSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 (unknown origin)
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 444.48, ALogP 3.98, HBA 6, HBD 0, PSA 78.9, QED 0.31
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4cncn4C)cc3Cl)cc2n1C(=O)OC(C)(C)C
InChIKey: YZUYAPCPGAAOJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.98, ALogP 5.32, HBA 8, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): Cc1cncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)c1
InChIKey: RUUJMGODVLGFKM-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 = 6617 nM (pChEMBL 5.179999828338623)
Descriptors: MW 388.43, ALogP 3.3, HBA 6, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): Cc1csc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)n1
InChIKey: OECACUBSIHTPAY-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.51, ALogP 5.48, HBA 8, HBD 1, PSA 63.59, QED 0.45
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccccc1)CCN(Cc1cccc(Br)c1)C2
InChIKey: OZVJLMFCNQOTMI-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 449.35, ALogP 3.87, HBA 5, HBD 0, PSA 42.54, QED 0.48
Compound (SMILES): Fc1ccccc1CN1CCC[C@@H]1COc1ccc2c(c1)OCO2
InChIKey: QCAAYORVVAWBQE-OAHLLOKOSA-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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 329.37, ALogP 3.6, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncccc3C#N)CC1)C(=O)N2
InChIKey: TVALWTPYMJOSSU-MIRVZWSXSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.44, ALogP 2.91, HBA 5, HBD 2, PSA 104.11, QED 0.84
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: DRRUNCHHTRDLIU-CQTOTRCISA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 582.79, ALogP 5.76, HBA 5, HBD 3, PSA 86.46, QED 0.27
Compound (SMILES): COc1cccc(C(=O)Oc2cncc(Br)c2)c1OC
InChIKey: LHSPGMOZRNQAQD-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 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 338.16, ALogP 3.08, HBA 5, HBD 0, PSA 57.65, QED 0.8
Compound (SMILES): O=c1n(CCCN2C3CCC2CC(OCc2ccccc2F)C3)nc2n1CCC2
InChIKey: IYSZMJBEONCYEN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 400.5, ALogP 2.73, HBA 6, HBD 0, PSA 52.29, QED 0.72
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(S(=O)(=O)c2cc(C(F)(F)F)nn2C)C1
InChIKey: POPPWQGOJOOYHG-UWVGGRQHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to human Cathepsin B assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 405.4, ALogP 1.01, HBA 6, HBD 1, PSA 108.09, QED 0.8
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: YZXCERDXUHAIMS-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 = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 302.54, ALogP 4.26, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): O=C(O)CC(NC(=O)c1ccccc1Cl)c1cccc(Cl)c1
InChIKey: KLZWAZPBGOAGSM-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 338.19, ALogP 3.94, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): COc1cc2c(cc1O)CN1C(=O)CC[C@H]1C(=O)N2CCCCCCC(=O)NO
InChIKey: YOACHELLQOHWTF-AWEZNQCLSA-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 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 405.45, ALogP 1.69, HBA 6, HBD 3, PSA 119.41, QED 0.34
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1nc(N[C@H]2CC[C@@](C)(O)CC2)c2cccn2n1
InChIKey: BDXPBOZKBLGXOP-SMQSCJQKSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human recombinant MSP1 expressed in Escherichia coli
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 462.56, ALogP 3.77, HBA 10, HBD 3, PSA 114.42, QED 0.38
Compound (SMILES): O=C(O)[C@H]1[C@@H](C(=O)N2Cc3ccccc3C2)[C@@H]2CC[C@H]1O2
InChIKey: RAEGDSIKUXAXFM-RFQIPJPRSA-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 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 287.31, ALogP 1.41, HBA 3, HBD 1, PSA 66.84, QED 0.89
Compound (SMILES): CCCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: PSBUWWPRZBFKAJ-FVUUGDKNSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 448.35, ALogP 4.74, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): CC(=O)N1CCN(C(=O)C(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)NC(=O)C2(c3ccccc3C)CC2)CC1
InChIKey: KHVHOCWYHZZEHY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 601.71, ALogP 3.56, HBA 7, HBD 1, PSA 124.22, QED 0.33
Compound (SMILES): C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(-c3ccncc3)cnn21
InChIKey: KVRFXJWTGUXRBW-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 372.35, ALogP 4.19, HBA 4, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): C#Cc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: QCIHRHXQTADCLN-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.24, ALogP 2.21, HBA 7, HBD 2, PSA 122.73, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIKey: RHFLIDBMUZLMSP-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 239.23, ALogP 2.63, HBA 3, HBD 2, PSA 81.32, QED 0.84
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(N2CCN(C)CC2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: MULRKYJSBVOOGX-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 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 449.47, ALogP 3.74, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): CCCCS(=O)(=O)N[C@H]1CCOC1=O
InChIKey: GSTUTQUVYFZLFS-ZETCQYMHSA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens TraR receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 221.28, ALogP 0.02, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): CCOc1cc(N2CCn3ncc(-c4ccnc(C)c4)c3C2=O)ccc1C(F)(F)F
InChIKey: MZFVBWPLHXYHRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 416.4, ALogP 4.33, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)n2cccc2)[C@H]2CC[C@@H]1O2
InChIKey: TZAFAWGXURRAAH-RGOKHQFPSA-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 235.24, ALogP 1.01, HBA 4, HBD 1, PSA 68.53, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)/C=C/c3ccc(F)cc3)c2)cc1
InChIKey: CRARWETUOCZGOC-NTEUORMPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 359.4, ALogP 5.28, HBA 2, HBD 1, PSA 46.17, QED 0.5
Compound (SMILES): NC(=O)c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: MIYZFXFRRLEZBC-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 314.34, ALogP 4.26, HBA 3, HBD 1, PSA 69.12, QED 0.61
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCN4CCOCC4)cc3n2)cnc1OC
InChIKey: YBCNWDQUEDROIU-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 = 125.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 427.47, ALogP 1.26, HBA 9, HBD 2, PSA 115.14, QED 0.58
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCN4CCCC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: BJVRVMUGHIJYLX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 537.66, ALogP 4.67, HBA 7, HBD 1, PSA 81.39, QED 0.22
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(CC(=O)N3CCOCC3)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: JOFFLVUEIBAKJU-ZGAWMTGXSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 755.96, ALogP 5.85, HBA 8, HBD 2, PSA 133.51, QED 0.25
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2cc(-c3cc[nH]n3)sc2n1
InChIKey: HAVTWOJXZSFIOV-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.43, ALogP 4.43, HBA 7, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1C(F)(F)F
InChIKey: XWTGOBYAMGRVHH-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 472.43, ALogP 4.02, HBA 7, HBD 2, PSA 102.67, QED 0.39
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCc3ccccc3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: AMJVCBSDCORSFX-PUDHBBIYSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 618.82, ALogP 6.55, HBA 5, HBD 3, PSA 86.46, QED 0.18
Compound (SMILES): O=C(CCCCCCn1cc(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)cn1)NO
InChIKey: QZWGCUOYMDOLSY-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 = 238.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 528.06, ALogP 5.03, HBA 9, HBD 4, PSA 126.22, QED 0.14
Compound (SMILES): COC(c1cc(F)ccc1C(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: FTUUGYIEOKXRSY-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.82, ALogP 3.53, HBA 6, HBD 1, PSA 76.04, QED 0.61
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccc(F)cc1
InChIKey: GFUZEMYFFJKNOI-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 = 37760 nM (pChEMBL 4.420000076293945)
Descriptors: MW 409.42, ALogP 3.08, HBA 6, HBD 1, PSA 90.29, QED 0.48
Compound (SMILES): O=C(c1cc2ccc(CCO)cc2[nH]1)N1CCCc2cnccc2C1
InChIKey: IZQAYKXHUYBOBC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.41, ALogP 2.69, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(-c2ncco2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: CXAGLXWBZUDTHG-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 418.37, ALogP 4.65, HBA 5, HBD 1, PSA 81.43, QED 0.59
Compound (SMILES): CNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: ZOPVPEJPRXHJMF-NXHRWCDGSA-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 420.3, ALogP 3.96, HBA 4, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12
InChIKey: YLDFXRKVKYDLAL-HGFFDCOOSA-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): O=S(=O)(c1cccc(Cl)c1)n1cccc1-c1cccc(N2CCNCC2)c1
InChIKey: KCTXQKYXAZNGCW-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 401.92, ALogP 3.46, HBA 5, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): N#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc2c(c1)no[n+]2[O-]
InChIKey: FBCCOZLLRGOKTG-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 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.43, ALogP 0.71, HBA 7, HBD 1, PSA 157.23, QED 0.56
Compound (SMILES): COc1ccccc1OCc1c(-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)[nH]c23)c(C(=O)NCC2CC2)nn1C
InChIKey: STHHBCRJJNCEIK-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 671.19, ALogP 7.28, HBA 7, HBD 3, PSA 127.7, QED 0.11
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C(F)(F)F)c(=O)c3cc2F)c1=O
InChIKey: VDCNVTSJBHEPPC-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 = 0.669 nM (pChEMBL 9.180000305175781)
Descriptors: MW 490.46, ALogP 4.13, HBA 7, HBD 1, PSA 82.05, QED 0.43
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(S(C)(=O)=O)c2)cc1OCC
InChIKey: HSVQRKVBYUXPBX-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 573.11, ALogP 4.68, HBA 8, HBD 1, PSA 119.08, QED 0.37
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)N(C)C(=O)C32CCN(C(C)C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: KIKUDQFVDIDPIB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 653.87, ALogP 5.62, HBA 6, HBD 2, PSA 97.98, QED 0.33
Compound (SMILES): O=C(CCCCCCNc1ncc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1)Nc1nnn[nH]1
InChIKey: FCJWYUMNPYARSD-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 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 530.49, ALogP 6.14, HBA 7, HBD 3, PSA 108.48, QED 0.19
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CCC1
InChIKey: FCSHMEGCUJVNBF-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 504.59, ALogP 3.7, HBA 6, HBD 2, PSA 112.7, QED 0.38
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)N(C(C)C)C(=O)C32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: GWXPMRSFWPKWNA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 640.83, ALogP 5.71, HBA 6, HBD 2, PSA 103.97, QED 0.33
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3n2)cnc1OC
InChIKey: HLXBXWCMJQLPHD-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 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.44, ALogP 2.4, HBA 9, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)NCC32CCCCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: VSXLSKPNXXRZRA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 582.79, ALogP 6.53, HBA 5, HBD 3, PSA 86.46, QED 0.29
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(Br)cc12
InChIKey: OKMHIYMGZMKIFU-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 = 89830 nM (pChEMBL 4.050000190734863)
Descriptors: MW 569.48, ALogP 5.76, HBA 7, HBD 0, PSA 85.27, QED 0.2
Compound (SMILES): COc1ccc(F)c(C(=O)Oc2cncc(Cl)c2)c1F
InChIKey: JXRHVSFTQKNFPK-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 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 299.66, ALogP 3.24, HBA 4, HBD 0, PSA 48.42, QED 0.82
Compound (SMILES): O=c1[nH]ncc(N2CCn3c(C(OCC4CC4)c4ccc(F)cc4C(F)(F)F)cnc3C2)c1Cl
InChIKey: NORKRFDDVCTYLZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.88, ALogP 4.31, HBA 6, HBD 1, PSA 76.04, QED 0.51
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1cccc(Cl)c1
InChIKey: LMEIDHKXHONFHL-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 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.55, ALogP 3.72, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(I)cc4F)c(C(=O)NOCCO)cc32)c1F
InChIKey: MQAOAAKQIZALDR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 690.44, ALogP 3.38, HBA 8, HBD 5, PSA 146.61, QED 0.09
Compound (SMILES): O=S(=O)(c1cccc(N[C@H]2CCNC2)c1)n1cccc1-c1ccccc1
InChIKey: FNIMZRBVBHNUDE-SFHVURJKSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.47, ALogP 3.17, HBA 5, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)NC(=O)C32CCCCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: GJKJMYSWZTZGDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 596.77, ALogP 6.06, HBA 5, HBD 3, PSA 103.53, QED 0.31
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(Br)cc1)CCN(Cc1ccccc1)C2
InChIKey: HOSHMSSHVIAOHD-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 449.35, ALogP 3.87, HBA 5, HBD 0, PSA 42.54, QED 0.48
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: HLQUAMCYUPRLDH-LDTOLXSISA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.28, ALogP 4.8, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)cn1
InChIKey: MSOQNBYTADZOHN-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.46, ALogP 4.45, HBA 8, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: AYOOXKPPULWXMY-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 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 452.49, ALogP 1.99, HBA 6, HBD 1, PSA 133.44, QED 0.43
Compound (SMILES): Cc1ccc2c(c1C(OC(C)(C)C)C(=O)O)[C@]1(CCC2)CC[C@@H](C)CC1
InChIKey: NVYMTDDCTDWZNQ-UNDGMBGUSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.52, ALogP 5.72, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)N(C)C(=O)C32CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: UAZBSLDQTQWMTH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 625.81, ALogP 4.84, HBA 6, HBD 2, PSA 97.98, QED 0.39
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(Cl)cc12
InChIKey: SLMRNAOZDNRUSQ-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 = 84840 nM (pChEMBL 4.070000171661377)
Descriptors: MW 525.03, ALogP 5.65, HBA 7, HBD 0, PSA 85.27, QED 0.22
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: UHWZMLVVFXUZPT-LMSSTIIKSA-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 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 528.7, ALogP 4.72, HBA 5, HBD 3, PSA 100.45, QED 0.39