lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](CC1CCCC1)B(O)O)c1cn(C2CCCCC2)nn1
InChIKey: ZPZAOIHZBIBSDD-HNNXBMFYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 334.23
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)C3(c4cccc(Cl)c4)CC3)C[C@@H]21
InChIKey: MZTSIVGSXJLRDB-HVRBKMHZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 468.99, ALogP 2.39, HBA 4, HBD 2, PSA 102.3, QED 0.67
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OC[C@@H]5CCN(C)C5)nc4)cc3c21
InChIKey: GZEPANJSYMYNBM-QGZVFWFLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 431.54, ALogP 3.86, HBA 7, HBD 0, PSA 65.18, QED 0.48
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C(C)C)nc3n2)CC1
InChIKey: RITWNBSFYDMBOJ-GOSISDBHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 457.58, ALogP 4.24, HBA 7, HBD 1, PSA 78.66, QED 0.48
Compound (SMILES): COc1cc(OC)c(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1Cl
InChIKey: SUBFBQHARRHRCN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 1781 nM (pChEMBL 5.75)
Descriptors: MW 430.89, ALogP 4.01, HBA 6, HBD 1, PSA 78.79, QED 0.55
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: RSJQBGXCBNKOOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 398.44, ALogP 1.26, HBA 6, HBD 2, PSA 110.16, QED 0.67
Compound (SMILES): CC1CCC2(CC1)Nc1ccccc1N=C2NCc1ccccc1Cl
InChIKey: AVKTWZVYOQUBHT-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWD1
Assay: Inhibition of Acetyl-CoA acetyltransferase (unknown origin)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 353.9, ALogP 5.53, HBA 3, HBD 2, PSA 36.42, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CC(Cc2nnn[nH]2)c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: OKWJOTVSHYOKSF-YOFSQIOKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 476.63, ALogP 4.64, HBA 7, HBD 2, PSA 114.27, QED 0.44
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(Cl)c(OCc3cccc(I)c3)ccc12
InChIKey: FQJFKHHAVKLXNB-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 484.67, ALogP 4.57, HBA 4, HBD 1, PSA 76.74, QED 0.42
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(CCN2CCCC2)C3=O)cc1
InChIKey: DOWSOUACLPZEPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 16780 nM (pChEMBL 4.78000020980835)
Descriptors: MW 493.59, ALogP 3.02, HBA 6, HBD 1, PSA 96.02, QED 0.48
Compound (SMILES): C[C@](O)(CN1CC(c2ccc(C#N)cc2)C1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKNFNJHHHFFVQI-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 5026 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.41, ALogP 3.24, HBA 5, HBD 2, PSA 100.15, QED 0.76
Compound (SMILES): CC(C)N/N=C/c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cn1
InChIKey: IMLWIYKFAONNAW-HGFPGGDJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using alpah-naphthoflavone as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.4, ALogP 2.54, HBA 6, HBD 2, PSA 87.05, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)OC(C)(C)C)C3)c(=O)n(C)c2)cc2c1ccn2C(C)c1ccccc1
InChIKey: AZFKMGUQAXSNPJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 552.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 605.76, ALogP 5.41, HBA 8, HBD 2, PSA 114.67, QED 0.28
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(N5CC(N(C)C)C5)nc4)cc3c21
InChIKey: MITWADMRHLMYPO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 416.53, ALogP 3.28, HBA 7, HBD 0, PSA 59.19, QED 0.51
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: MWDNXCCEILKCRR-XIFFEERXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 940, ALogP 8.73, HBA 14, HBD 3, PSA 175.52, QED 0.09
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2CCCC2)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: ULDDMIKWIRLMRN-OQCJWFJHSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1862.15
Compound (SMILES): O=C(COc1ccc2c(c1)OC1(CCN(Cc3cc(F)cc(F)c3)CC1)CC2=O)NO
InChIKey: JXOIHARTZVCSDE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.42, ALogP 2.85, HBA 6, HBD 2, PSA 88.1, QED 0.56
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](C(N)=O)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: BXMYBCGCXNGDAT-WBMJQRKESA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.83, ALogP 3.03, HBA 5, HBD 1, PSA 103.32, QED 0.69
Compound (SMILES): CCCCCCCCCCc1cc(O)cc(=O)[nH]1
InChIKey: ZPTPNAZBVGTYHC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 251.37, ALogP 3.76, HBA 2, HBD 2, PSA 53.09, QED 0.66
Compound (SMILES): CN(Cc1ccncc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: FDGRCZWNUUYVET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 416.48, ALogP 3.89, HBA 6, HBD 1, PSA 75.8, QED 0.44
Compound (SMILES): COc1ccc2nc3c(nc2c1)O[C@@H]1CC2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C/CCCCC[C@H](NC(=O)O[C@@H]4CCC[C@H]4CCCCC3)C(=O)N2C1
InChIKey: BLFKRFGLQFYXDF-KYZPRVNESA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to Hepatitis C virus genotype 3a NS4B assessed as inhibition constant
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 821.01, ALogP 4.76, HBA 11, HBD 3, PSA 195.22, QED 0.36
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: YUXZQOMKGFEFQL-AKSVVZABSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1837.1
Compound (SMILES): CN(C)C(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIKey: RWFYRJMWERRVLB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.38, ALogP 4.8, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): Cc1cc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)ccc1C(C)C
InChIKey: LYHMKIWUMWSZLE-HNNXBMFYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.47, ALogP 3.23, HBA 5, HBD 2, PSA 109.77, QED 0.62
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OCc1cccc(-c2nccs2)c1
InChIKey: WYAODYBTCNOEPW-FQEVSTJZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.54, ALogP 3.4, HBA 6, HBD 2, PSA 57.62, QED 0.55
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)ccc12
InChIKey: DKYWWOQISXGQEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2343 nM (pChEMBL 5.630000114440918)
Descriptors: MW 457.29, ALogP 3.07, HBA 6, HBD 2, PSA 128.7, QED 0.57
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c2c1CN(CCc1ccccc1)CC2
InChIKey: MDXJXHPNDFPSDY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 2.98, HBA 4, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)cc1
InChIKey: TUTBAASKFXQJGG-ODLFYWEKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.51, ALogP 5.07, HBA 5, HBD 4, PSA 125.36, QED 0.41
Compound (SMILES): COc1ncc(-c2cc(OCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MPDZOYAKHGBJDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 662.72, ALogP 6.25, HBA 9, HBD 3, PSA 158.42, QED 0.1
Compound (SMILES): O=C(NCC1CCOCC1)Nc1ccc(/C=C/c2cccc(NC(=O)c3ccccn3)c2)cc1
InChIKey: KGZOLDZZKDPIGC-BQYQJAHWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 456.55, ALogP 5.05, HBA 4, HBD 3, PSA 92.35, QED 0.43
Compound (SMILES): CCc1nn(CC(=O)Nc2ccccc2)c(=O)c2cc3sccc3n12
InChIKey: KLDSYWPZWGVSRT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 352.42, ALogP 2.91, HBA 6, HBD 1, PSA 68.4, QED 0.61
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(OCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: YVDFYSZDTDNVGI-IULYUVDUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1001.19
Compound (SMILES): Oc1ccc(CCNCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: MCTMTEDRYZVOOJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 333.43, ALogP 4.3, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccc(S(C)(=O)=O)cc2CN3)CCNCC1
InChIKey: DBQJCMALQJOSDT-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 4578 nM (pChEMBL 5.340000152587891)
Descriptors: MW 541.72, ALogP 4, HBA 10, HBD 3, PSA 122.54, QED 0.44
Compound (SMILES): NC(=O)c1cccc2cn(CC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc12
InChIKey: SRRLJIRNFUBRLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 432.41, ALogP 1.9, HBA 6, HBD 1, PSA 97.35, QED 0.68
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(c(-c3ccccc3)c1)NC(=O)C2=C(C)C
InChIKey: IVFKKTSNGUMJAX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 434.52, ALogP 4.91, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: LXLAULDTUGCQNF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 501.51, ALogP 4.57, HBA 6, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1S2)c1nc2ccccn2c1-c1ccc([N+](=O)[O-])cc1
InChIKey: ORCQPMVMGCNCEQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 464.51, ALogP 6.35, HBA 7, HBD 1, PSA 89.54, QED 0.19
Compound (SMILES): CC(C)Oc1cc(C(=O)CN2CCN(C)CC2)ccc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: SERQXBKALAJKHM-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xc- in human HT-1080 cells assessed as decrease in glutamate release incubated for 2 hrs by Amplex red assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 687.24, ALogP 3.98, HBA 10, HBD 0, PSA 100.45, QED 0.22
Compound (SMILES): CCOc1cc(Oc2cc(C)c(Cl)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)NC2
InChIKey: MGUVMRWUPZUXON-QTKJQINCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 900.52, ALogP 8.46, HBA 8, HBD 5, PSA 156.12, QED 0.11
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)ccn1
InChIKey: KBUPKUMWWPCFGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 414.36, ALogP 4.72, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: LEIOJTYVBRZCNZ-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 4543 nM (pChEMBL 5.340000152587891)
Descriptors: MW 532.55, ALogP 6.18, HBA 6, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): O=C(CCc1ccc(F)c(F)c1)Nc1cc(F)cc(N2CCOCC2)c1
InChIKey: SIVJKYRAPQKLIM-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) incubated for 30 mins by calcium mobilization assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 364.37, ALogP 3.51, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): COc1ccc2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc2c1
InChIKey: XKVSYUCSCDKUMK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 373.38, ALogP 4.82, HBA 6, HBD 0, PSA 57.13, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DPFUYCSMEFMJBH-PQSQJIROSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated BH3 peptide from N-terminal His6-tagged human Mcl-1 ligand binding domain (172 to 323 residues) expressed in Escherichia coli BL21(DE3) gold pLysS cells preincubated with protein for 2 hrs followed by incubation with BH3 peptide for 2 hrs by DELFIA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1782.08
Compound (SMILES): Cc1ccc(CNC2=Nc3ccccc3NC23CCCCC3)cc1
InChIKey: LKIDVHKYMZGGQT-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWD1
Assay: Inhibition of Acetyl-CoA acetyltransferase (unknown origin)
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.45, ALogP 4.94, HBA 3, HBD 2, PSA 36.42, QED 0.82
Compound (SMILES): CN(C)C(=O)C(Cc1ccc(C(F)(F)F)cc1)NC(=O)/C(C#N)=C/c1ccccc1S(=O)(=O)N(C)C
InChIKey: HIAVNPCXWPGOCE-NBVRZTHBSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.55, ALogP 2.68, HBA 5, HBD 1, PSA 110.58, QED 0.42
Compound (SMILES): Cc1cc(OCCCC(C)(C)C)ccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: RDAAYDBUYFARRY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by Fluo4-AM dye based FLIPR assay
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 459.63, ALogP 7.5, HBA 3, HBD 2, PSA 58.56, QED 0.29
Compound (SMILES): CN(C)c1ccc(Cc2ccc(NC(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3cnc[nH]3)cc2)cc1
InChIKey: JOGNVOASYANSAN-QFEZKATASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.56, ALogP 5.2, HBA 4, HBD 4, PSA 102.15, QED 0.29
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(NC[C@H](O)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: JGPBLWPUPCMPDV-QFIPXVFZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): Cc1ccc(-c2noc(-c3c(-c4c(Cl)cccc4Cl)noc3C)n2)cn1
InChIKey: HTAVRAQSXWUUDZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 387.23, ALogP 5.38, HBA 6, HBD 0, PSA 77.84, QED 0.47
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](CCC(=O)O)[C@@H]3C
InChIKey: KORVXNFOYOBYIE-NLFKMVNMSA-N
Target: Glypican-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51654
Assay: Binding affinity to GPC3 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 2289.63
Compound (SMILES): O=C(Nn1cnc2c(F)cc(F)cc21)C1COc2cc(Cl)c(Cl)cc21
InChIKey: CCXRYRUAUVPQMH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using MCA-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys(Dnp)-LsyNH2-trifluoroacetate salt as substrate in presence of DTT by FRET assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.17, ALogP 3.87, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): CCCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: ZVDVVBQKFXBYJN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 2 hrs by Alphascreen assay
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.46, ALogP 1.45, HBA 5, HBD 2, PSA 85.77, QED 0.59
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3ccccc3)c3ccccc23)cc1
InChIKey: PRXNRACMZDLLAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of human RORgamma LBD expressed in Escherichia coli BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.35, ALogP 4.09, HBA 4, HBD 1, PSA 72.19, QED 0.61
Compound (SMILES): O=CN(O)C[C@H](O)[C@H](O)[C@H](O)C(O)C(O)P(=O)([O-])O.[Na+]
InChIKey: JCZUZNAFOIHZAQ-DGDHRHLVSA-M
Target: Phosphoheptose isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q93UJ2
Assay: Inhibition of Burkholderia pseudomallei K96243 GMHA expressed in Escherichia coli BL21 (DE3) cells using sedoheptulose-7-phosphate as substrate preincubated for 30 mins followed by substrate and ATP addition measured after 30 mins by luminescence based analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 305.18, ALogP -4.23, HBA 8, HBD 8, PSA 199.22, QED 0.09
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(NC(=O)CO)CC4)n1
InChIKey: YSNLMPFWIOZYEE-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.27, ALogP 2.84, HBA 4, HBD 3, PSA 82.94, QED 0.64
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ncc12
InChIKey: KIGXQRBUVDDSPP-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 508.89, ALogP 2.89, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: HBSWDQBKTKUJAN-FERLCFGISA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 523.57, ALogP 2.95, HBA 8, HBD 3, PSA 139.9, QED 0.19
Compound (SMILES): C/C(=N\O)c1ccc(NC(=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)cc1
InChIKey: MMVHSHRJRCXWFX-LQKURTRISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 459.53, ALogP 4.76, HBA 6, HBD 2, PSA 108.72, QED 0.25
Compound (SMILES): Cl.O=C(CCc1ccoc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BWSMYZAYKUBSGS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 402.54, ALogP 4.95, HBA 3, HBD 0, PSA 36.69, QED 0.53
Compound (SMILES): COc1cc(CN2CCN(C)CC2=O)c(C=O)nc1NC(=O)Nc1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(C#N)cn1
InChIKey: PJBVCBBLZYLWCN-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 613.46, ALogP 3.93, HBA 10, HBD 2, PSA 162.67, QED 0.34
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCc3ccccc3Br)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YPHXNXAWFZMQBS-DWYOWBJJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 92.51 nM (pChEMBL 7.03000020980835)
Descriptors: MW 707.8, ALogP 7.19, HBA 6, HBD 3, PSA 98.58, QED 0.27
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@H]2c2ccccc2)c1
InChIKey: SWHLSQNPRQPXHV-KRWDZBQOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 323.4, ALogP 3.08, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CCOC(=O)C1(NC(=O)N[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)CC1
InChIKey: DEHCBMDYAUSXPI-ZIMIRHEFSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 576.78, ALogP 6.76, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): CN1CCN(C(C(=O)NCCc2ccc(F)cc2)c2ccc(C#N)cc2)CC1
InChIKey: FQSQAWIKJDXQAM-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.47, ALogP 2.34, HBA 4, HBD 1, PSA 59.37, QED 0.84
Compound (SMILES): CC(C)(O)c1nn(CC(=O)Nc2cccnc2)c(=O)c2cc3sccc3n12
InChIKey: LNDIBPCBGLKWJZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 383.43, ALogP 1.97, HBA 8, HBD 2, PSA 101.52, QED 0.56
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: KBRVIVSDRMRBCO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 421.55, ALogP 3.32, HBA 6, HBD 1, PSA 66.51, QED 0.66
Compound (SMILES): O=S(=O)(c1cncnc1Nc1ccc(F)cc1)C1CCNCC1
InChIKey: ZZLSCDBHGGZPTI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 336.39, ALogP 1.89, HBA 6, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(OC)cc4)cc3F)ncnc2cc1OC
InChIKey: PEOIILLHWKEGJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.57, ALogP 5.89, HBA 7, HBD 2, PSA 111.67, QED 0.25
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(C(=O)c3ccccc3)CC2)c2ccccc21
InChIKey: GAEQIGGQCPYFIU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 32.76 nM (pChEMBL 7.489999771118164)
Descriptors: MW 364.45, ALogP 3.14, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)C3CN(c4cccc(Cl)c4)N(c4cccc(Cl)c4)C3=O)ccc21
InChIKey: JRSHDHPPQLAYJD-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 495.32, ALogP 3.9, HBA 5, HBD 2, PSA 98.82, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2(NC(=O)NCCc3c[nH]c4ccccc34)CCCCC2)cc1
InChIKey: OBEJWTNKTKWWCQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 757.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.62, ALogP 5.65, HBA 2, HBD 4, PSA 86.02, QED 0.38
Compound (SMILES): C[C@H]1CN(C2CCN(c3nccs3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: AYGLGLRGHDAXGU-KXBFYZLASA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.97, ALogP 4.1, HBA 5, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): O=C(c1cccnc1)N1CCN(Cc2cccc(Cl)c2Cl)CC1
InChIKey: YFCKJNIXJVHXQD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using MCA-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys(Dnp)-LsyNH2-trifluoroacetate salt as substrate in presence of DTT by FRET assay
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 350.25, ALogP 3.35, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ncc[nH]2)no1
InChIKey: OEPMFPFAHBSYHM-LCYFTJDESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.42, ALogP 3.83, HBA 5, HBD 4, PSA 124.94, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: ZGMXUPVWRQVUKG-ONTXGEKHSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human wild type alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at 1:1 ratio of protein by two electrode voltage-clamp assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 2441.76
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncnc5c4C(=O)CCN5)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: ZKGZTDISFHHJHP-DFXFOWLGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 513.4, ALogP 2.52, HBA 9, HBD 5, PSA 146.28, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: NBRVRBYLAHYTAW-DDQZLCPNSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1760.02
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: QRONVWARBGFTJW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 266.3, ALogP 0.75, HBA 5, HBD 4, PSA 90.82, QED 0.6
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CCNCC1
InChIKey: MYOMQNUICMUCPA-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.49, ALogP 5.96, HBA 4, HBD 2, PSA 46.18, QED 0.51
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: CXLUKIBRYMSSPZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human wild type TTK using RBER-CHKtide as substrate in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.84, ALogP 5.01, HBA 8, HBD 1, PSA 112.3, QED 0.25
Compound (SMILES): CCC(CC)C[C@H]1C[C@@H](c2onc([C@@H](CC(=O)O)CC(=O)Nc3ccc(C)cc3C)c2C2CC2)C1
InChIKey: PAWZETSJBCIFSW-MZYLBHOOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.65, ALogP 7.08, HBA 4, HBD 2, PSA 92.43, QED 0.34
Compound (SMILES): Cc1ccc(Oc2ccc3nc4c(c(N)c3c2)CCCC4)cc1.Cl
InChIKey: AKUMVIRWAHUKNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 304.39, ALogP 4.8, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(CCN2CCCCC2)C3=O)cc1
InChIKey: MOCIBMQSWHIQSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 20090 nM (pChEMBL 4.699999809265137)
Descriptors: MW 507.61, ALogP 3.41, HBA 6, HBD 1, PSA 96.02, QED 0.47
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2c[nH]nc2C)c1
InChIKey: RJIJKEMXJFMQSC-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 378.48, ALogP 3.52, HBA 4, HBD 3, PSA 93.03, QED 0.59
Compound (SMILES): Cl.O=C1O[C@@H](CCCN2CCN(C(=O)c3cc4cccc(Cl)c4[nH]3)CC2)c2ccccc21
InChIKey: LBSFKARCSBQZBA-BOXHHOBZSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of receptor-mediated current by patch clamp assay
Measurement: IC50 = 74.01 nM (pChEMBL 7.130000114440918)
Descriptors: MW 437.93, ALogP 4.27, HBA 4, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): COc1ccc(-n2c(CBr)nc3c(sc(=S)n3-c3cccc(Cl)c3)c2=O)cc1OC
InChIKey: IFDAJRZHTXFPPJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 524.85, ALogP 5.53, HBA 8, HBD 0, PSA 58.28, QED 0.25
Compound (SMILES): O=C(O)CCSc1nc2c(c(Nc3ccc(C4CC4)c4ccccc34)n1)CCC2
InChIKey: UWYJXOGYGBWAIY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 14C- uric acid assessed as uric acid absorption by measuring intracellular liquid radiation value by liquid scintillation counting analysis
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 405.52, ALogP 5.31, HBA 5, HBD 2, PSA 75.11, QED 0.41
Compound (SMILES): O=C1S/C(=C\c2ccc(Br)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: CUDQXAVKHAXSAU-DHDCSXOGSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 23910 nM (pChEMBL 4.619999885559082)
Descriptors: MW 419.26, ALogP 4.59, HBA 5, HBD 0, PSA 80.52, QED 0.41
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NCc1ccncc1)C(C)(C)C
InChIKey: RJAOPOAMWKKUQI-WPFOTENUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 621.73, ALogP 3.51, HBA 7, HBD 3, PSA 146.8, QED 0.32
Compound (SMILES): OC[C@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: OYVBBBNYTNSCKF-NRFANRHFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc1N
InChIKey: NLLRGVZAQDAZGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by discoverX kinome scan assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.4, ALogP 4.26, HBA 6, HBD 1, PSA 113.22, QED 0.51
Compound (SMILES): CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccc2ncc(C#CC3(O)CCCCC3)cc2c1
InChIKey: ZSSPKELAKXKXMI-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.56, ALogP 6.53, HBA 4, HBD 1, PSA 50.94, QED 0.36
Compound (SMILES): CCN(CC)CCN(C)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: QGHJWYKLICRVHS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) expressed in Escherichia coli (DE3) Rosetta cells using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.38, ALogP 3.17, HBA 5, HBD 0, PSA 62.47, QED 0.75