lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN[C@@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIKey: QDTNXOUWZOZFDF-SNVBAGLBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.41, ALogP 0.57, HBA 5, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(NC(=O)CCc3ccc(C(=O)NO)cc3)cc2)c2ccc(C#N)cc12
InChIKey: LRPVCPUPIWQPHD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 148.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 529.6, ALogP 5.75, HBA 6, HBD 4, PSA 133.17, QED 0.12
Compound (SMILES): CN(Cc1ccc(Br)cc1)c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: YCTDYYUZMDOLSS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 412.2, ALogP 5.21, HBA 3, HBD 0, PSA 33.45, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)B(O)OCC2
InChIKey: KSLYOAYMEHCMIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 44470 nM (pChEMBL 4.349999904632568)
Descriptors: MW 192.97
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CC(O)CCC2)n1
InChIKey: KMIARXLJAFSARV-BFHBGLAWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 345.37, ALogP 2.98, HBA 6, HBD 3, PSA 82.96, QED 0.76
Compound (SMILES): COc1nn(C2CCN(C)CC2)cc1-c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1OC(C)C
InChIKey: YSLICASDLPYAND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 593.71, ALogP 3.75, HBA 13, HBD 1, PSA 142.18, QED 0.29
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: FLRLAYBOOSONEK-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 666.66, ALogP 3.29, HBA 11, HBD 2, PSA 147.19, QED 0.3
Compound (SMILES): Cc1csc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C)n1
InChIKey: BRPUHGRXZINXEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.47, ALogP 2.68, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): COCCNc1nnc2c3cc(-c4c(C)noc4C)ccc3n(Cc3ccccc3)c2n1
InChIKey: CGUCCDPMJBVVMB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 428.5, ALogP 4.36, HBA 8, HBD 1, PSA 90.89, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2CCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: FNJONCBIZWZCLO-UZUQRXQVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.51, ALogP 4.33, HBA 3, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): COCCNc1cc(C(C)C)nc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: YKBBYMLENVJKQH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.4, ALogP 4.6, HBA 5, HBD 1, PSA 51.45, QED 0.64
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HJVQBUCGBGCKBH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.52, ALogP 4.53, HBA 7, HBD 3, PSA 113.08, QED 0.45
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn2)c(=O)[nH]1
InChIKey: FEMHZCMEMLJSAI-ZETCQYMHSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 434.37, ALogP -0.98, HBA 9, HBD 8, PSA 255.51, QED 0.25
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: MKTDTVNSMKCRFX-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of GST-tagged PKMYT1 (unknown origin) preincubated with compound for 15 mins followed by ATP addition and measured after 60 mins ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 329.72, ALogP 2.84, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): CC(C)(C)NNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: WKSIMNFWRKJFDK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.94, HBA 4, HBD 2, PSA 57.26, QED 0.61
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(F)n3)cs2)c1
InChIKey: BGAVTWSYSCFTDV-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 423.45, ALogP 1.32, HBA 8, HBD 2, PSA 123.05, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(N)(=O)=O)cc2)nc1C(F)(F)F
InChIKey: SSTPRIZJHFHBIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA I assessed as inhibition constant
Measurement: Ki = 38.52 nM (pChEMBL 7.409999847412109)
Descriptors: MW 423.39, ALogP 2.24, HBA 7, HBD 2, PSA 128.45, QED 0.71
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)CC(C)C)ccc2nc1N
InChIKey: CSGBHAZUAYOHGC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 416.45, ALogP 4.84, HBA 4, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): Fc1ccc2c(Cc3nnc(Sc4ccccn4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: ZVHPZVRBSBNQHN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.52, ALogP 4.39, HBA 6, HBD 2, PSA 88.07, QED 0.38
Compound (SMILES): CN(Cc1ccccc1)c1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1
InChIKey: KIGXOQGLTWGWCK-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.73, HBA 5, HBD 1, PSA 67.23, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2CC(F)(F)C2)cc1)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: UZXRRGDJOANCGJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 424.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.79, ALogP 4.92, HBA 2, HBD 3, PSA 60.16, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCc2cc(C(=O)O)cc(-c3ccccc3)c2)[C@@H](O)[C@H]1O
InChIKey: HBDXINWFAZPQOO-ZDXOVATRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 extracted from Escherichia coli
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 493.55, ALogP 2.33, HBA 10, HBD 4, PSA 156.61, QED 0.3
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCOC2)ccc1C)n1cc(Cl)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: LDIYKNYAKFYBAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 554.09, ALogP 6.57, HBA 7, HBD 2, PSA 81.07, QED 0.23
Compound (SMILES): Nc1nc(NCC2CCCNC2)cnc1Sc1cccc(Cl)c1Cl
InChIKey: DOYARXFWWJDZDR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged full-length recombinant SHP2 (unknown origin) using bisphosphorylated IRS-1 peptide/DiFMUP as substrate preincubated with compound and bisphosphorylated IRS-1 peptide for 40 mins followed by DiFMUP addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.34, ALogP 3.93, HBA 6, HBD 3, PSA 75.86, QED 0.73
Compound (SMILES): CN(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: JALLGCMYRKYLQT-UGDFAFBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 474.61, ALogP 0.69, HBA 5, HBD 3, PSA 134.64, QED 0.52
Compound (SMILES): C[C@@H](Nc1ccc(CC(=O)NCc2ccc(-c3c[nH]c(N)n3)cc2)cc1)c1ccccc1
InChIKey: JMOBFLDTXANIII-GOSISDBHSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 425.54, ALogP 4.69, HBA 4, HBD 4, PSA 95.83, QED 0.33
Compound (SMILES): Cc1cc(Br)cc(-c2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)on2)c1
InChIKey: IIVSCSWALZJMQV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2609 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.23, ALogP 2.99, HBA 6, HBD 3, PSA 125.55, QED 0.57
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(CO)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: CFUNBXJMYCNTSV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 527.6, ALogP 6.89, HBA 6, HBD 2, PSA 93.28, QED 0.25
Compound (SMILES): O=C(O)c1ccc(NC(=O)N2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: FMPABYTYVMIVIF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 515.4, ALogP 5.57, HBA 5, HBD 2, PSA 98.91, QED 0.45
Compound (SMILES): O=C(Nc1cncc2ccccc12)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: NUBKPDQEYZLXGR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 249.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.52, ALogP 4.99, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)cc2)C(C)C)C1=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: HQZWWWKTCHZNLV-FKRGHELOSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His/GST-tagged recombinant human ROR1 (453 to 783 residues) extracted from baculovirus infected insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 4336.75
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCc3ccc(F)cc3F)c2)s1
InChIKey: MOUQYNRIEHVZNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523.63, ALogP 5.4, HBA 6, HBD 2, PSA 97.39, QED 0.33
Compound (SMILES): COCC(CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C
InChIKey: VCCCOYOXNKTQFO-PXNMLYILSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 372.49, ALogP 3.12, HBA 6, HBD 1, PSA 66.82, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/C(=O)OCC1CCCC1)c1cccc2ccccc12
InChIKey: QWBQTLBCPVVBDV-YVHXKWHWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 541.65, ALogP 4.7, HBA 5, HBD 3, PSA 113.6, QED 0.2
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCOCCNCc3cccc(Nc4nnc(-c5cccc(-c6ccccc6)c5C)o4)c3)c2)o1
InChIKey: BOCVYAHAXUSILU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 827, ALogP 10.14, HBA 12, HBD 4, PSA 144.42, QED 0.05
Compound (SMILES): CCOc1ccc(/C=C/c2cccc(CN)c2)cc1
InChIKey: YMOZVESHJILDGS-VOTSOKGWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.34, ALogP 3.71, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCCN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)no2)C(C)C)cc1
InChIKey: ATCDGTRJVOCNNM-OTILMVSGSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 918.56, ALogP 8.33, HBA 12, HBD 2, PSA 155.92, QED 0.11
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: WRKPIAIMXOPJDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.44, ALogP 2.38, HBA 8, HBD 3, PSA 122.89, QED 0.64
Compound (SMILES): CN(C)C(=O)c1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: QYEQKPCMZHAMJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.49, ALogP 1.5, HBA 10, HBD 2, PSA 148.3, QED 0.44
Compound (SMILES): C#CCCCOc1c(CN2CCCCC2)cc(-c2cc(=O)c3ccccc3o2)cc1OCC
InChIKey: HMFOFRTZLXXKDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE (unknown origin) preincubated for 30 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 445.56, ALogP 5.64, HBA 5, HBD 0, PSA 51.91, QED 0.32
Compound (SMILES): O=C(Cc1cc(F)ccc1Cl)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: KDGMBOBADQHZDY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 487.92, ALogP 5.82, HBA 3, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): Cl.Cl.O=C(NCc1ccc(OCC(O)CN2CCN(c3noc4cc(F)ccc34)CC2)cc1)N(Cc1ccc(F)cc1)C1CCNCC1
InChIKey: ALQUNCZNTOHHTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HTR2A (unknown origin) assessed as inhibition of 5-HTR2A
Measurement: IC50 = 42.79 nM (pChEMBL 7.369999885559082)
Descriptors: MW 634.73, ALogP 4.13, HBA 8, HBD 3, PSA 106.34, QED 0.23
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc(O)cc2)c1
InChIKey: BAAHQBNJQQPYCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 16270 nM (pChEMBL 4.789999961853027)
Descriptors: MW 286.29, ALogP 2.13, HBA 4, HBD 5, PSA 119.97, QED 0.2
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: GTLJXKCSFNIZGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.02, ALogP 3.53, HBA 7, HBD 3, PSA 126.49, QED 0.51
Compound (SMILES): Cc1ccc(NCC2CCNC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: DZFVIYFJZCBTJB-MRTLOADZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro extracted from Escherichia coli using Z-RLRGG-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.53, ALogP 4.66, HBA 3, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCCCC1
InChIKey: IEFSPJPUHLFZDC-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 657.95, ALogP 6.3, HBA 9, HBD 0, PSA 60.44, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc3ccc(OCCCCCCC(=O)NO)cc3n2)cc1I
InChIKey: DTPGOFZNWKIIHK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 extracted from human A549 nucleus incubated for 1 hr by fluorometric assay
Measurement: IC50 = 36.19 nM (pChEMBL 7.440000057220459)
Descriptors: MW 520.37, ALogP 5.35, HBA 5, HBD 2, PSA 80.68, QED 0.16
Compound (SMILES): CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: KTKHYIGPRVWPJO-YOIKUEJLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 160.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 759.04, ALogP 4.88, HBA 9, HBD 6, PSA 166.81, QED 0.2
Compound (SMILES): FC(F)(F)c1ccc(-c2csc(Nc3ccc(-n4cnnn4)cc3)n2)cc1
InChIKey: CIYLQGHWFVNTJA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.38, ALogP 4.55, HBA 7, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)OC[C@H]2Cc3c(c(F)cc4nc(-c5cc(C)cc6nc(OC)ncc56)sc34)O2)cn1
InChIKey: XHBCUSZAKUKYIL-OAHLLOKOSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 547.57, ALogP 5.32, HBA 10, HBD 1, PSA 117.58, QED 0.3
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2ccc(OCc3cn(Cc4cccc(Cl)c4Cl)nn3)cc2oc1=O
InChIKey: FFBBYYZZHIMDSJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 21130 nM (pChEMBL 4.670000076293945)
Descriptors: MW 572.45, ALogP 3.77, HBA 9, HBD 1, PSA 111.72, QED 0.23
Compound (SMILES): CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](\CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)NCCCCCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc5c[nH]cn5)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)c4)cc3C)cc2)cc1
InChIKey: KEPCUNRGLQNMOY-DXZKQDSFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells co-expressing CRE-Luc assessed as increase in intracellular cAMP accumulation in presence of 2% HSA by luciferase based assay
Measurement: EC50 = 0.0145 nM (pChEMBL 10.84000015258789)
Descriptors: MW 4470.12
Compound (SMILES): CC[C@](C)(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(N)=O
InChIKey: NZGQPDOJEZXNGX-OFONGTJLSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) assessed as dissociation constant by MST assay
Measurement: Kd = 236.48 nM (pChEMBL 6.630000114440918)
Descriptors: MW 645.76, ALogP -1.14, HBA 8, HBD 9, PSA 244.84, QED 0.1
Compound (SMILES): Fc1ccc(Cc2nnc(SC3CCCC3)n2CCCc2c[nH]cn2)cc1
InChIKey: PPYQFNZXNKPRNJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 4.4, HBA 5, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Cc1oc(-c2cccc(OC(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: WJGWVVWPBWDWOK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 468.46, ALogP 4.09, HBA 8, HBD 1, PSA 89.72, QED 0.58
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)OC3C2C(C)=NN3c2ccc(Cl)cc2)cc1
InChIKey: TWYWQYHEHYLECU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 408.89, ALogP 4.38, HBA 6, HBD 1, PSA 83.87, QED 0.81
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN2CCC1CC2)c1ncc(-c2ccccc2)[nH]1
InChIKey: COXSUDZPPUYNNL-WCSIJFPASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 436.6, ALogP 4.51, HBA 4, HBD 2, PSA 78.09, QED 0.51
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)CCC(=O)N4)c2=O)cccc1C(F)(F)F
InChIKey: AUGFRJHCYVCCDR-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 473.41, ALogP 2.96, HBA 6, HBD 2, PSA 110.4, QED 0.61
Compound (SMILES): CCc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: WPEVDVYWRLMDBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 586.65, ALogP 5.77, HBA 6, HBD 4, PSA 140.31, QED 0.18
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1O[C@H]1CCNC1
InChIKey: RTLRGXRMFWELCG-JTQLQIEISA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 315.76, ALogP 2.21, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CC(C)c1onc(-c2ccccc2C(F)(F)F)c1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: YJYCHXRTTQNLRY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 481.47, ALogP 7.43, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)ccc1C(=O)O
InChIKey: MAWHIBACOMAROV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 494.37, ALogP 7.78, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CCCCc1cc(-c2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: PHNRBFPKQBTCAT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 2354 nM (pChEMBL 5.630000114440918)
Descriptors: MW 349.43, ALogP 4.06, HBA 4, HBD 2, PSA 67.15, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1sccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WKEKKLGWLTZEHZ-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 472.33, ALogP 5.02, HBA 6, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCSC2c2ccc(Cl)cc2)cc1
InChIKey: QBDZOGJFTFNIHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.89, ALogP 3.16, HBA 4, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): Nc1c(-c2ccc(C(F)(F)F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: IULNPDSWIQLFIG-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 654.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 379.73, ALogP 3.72, HBA 4, HBD 3, PSA 100.45, QED 0.47
Compound (SMILES): Nc1ncnc2c1cnn2[C@@H]1CCCN(C(=O)CCl)C1
InChIKey: ZMZCIAGKFZWBMI-MRVPVSSYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to N-terminal 6His-tagged human BTK (387 to 659 residues) extracted from Trichoplusia ni cell assessed as inhibition constant incubated for 2 hrs by LC/MS analysis
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 294.75, ALogP 0.81, HBA 6, HBD 1, PSA 89.93, QED 0.83
Compound (SMILES): COc1ccc(C)c(-c2cc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)sc2C)c1
InChIKey: ANVWKUXLUYVBDP-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.55, ALogP 4.66, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3cnc4c(c3)n(C)c(=O)n4C)c2=O)cccc1C(F)(F)F
InChIKey: TZBHLFYNNTXXKQ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 489.41, ALogP 1.66, HBA 9, HBD 1, PSA 121.12, QED 0.47
Compound (SMILES): COCCOCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: WPKKVWJVWINQPT-ZRZAMGCNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 720.9, ALogP 7.71, HBA 10, HBD 0, PSA 131.5, QED 0.1
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Competitive inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed a inhibition constant incubated for 80 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: DAGUCLUFVBYYHG-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 94900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 478.36, ALogP 5, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): N[C@H](CNC(=O)c1cc(Br)c(-c2ccccc2F)s1)C(=O)O
InChIKey: KPQHKRWXUOTZSZ-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 387.23, ALogP 2.46, HBA 4, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): CO[C@H]1CC=C2CCN3CCc4ccc(O)cc4[C@]23C1
InChIKey: HJMBLPWMTXSDPK-RDJZCZTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 271.36, ALogP 2.58, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IAGOWNOFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A10 (290 to 622 residues) (unknown origin) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4cnn5c4c(c3F)NC(=O)[C@H]5C)CC2)c(Cl)n1
InChIKey: AELLQVYIBGTHIR-GFCCVEGCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) measured after 60 mins in presence of FAM-cAMP by FP assay
Measurement: IC50 = 166.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 471.92, ALogP 2.42, HBA 7, HBD 2, PSA 95.39, QED 0.57
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC(c2ccc4[nH]ccc4c2)CCO3)cc1
InChIKey: MNMPMQLVHWHIIM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 360.5, ALogP 5.1, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): COc1cccc2c(N3CC4CC3CC4CNS(N)(=O)=O)c(C#N)cnc12
InChIKey: LUPVGNUMKUDAFK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 387.47, ALogP 1.12, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): CC(C)N1c2cc(Nc3cccc(Nc4nn(C)c5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: MYAPDSLYHPOXNX-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 469.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 455.57, ALogP 5.04, HBA 7, HBD 2, PSA 78.32, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1-c1c(C(=O)O)[nH]c2c1CCc1ccccc1-2
InChIKey: CQEGUNAVDBBZOH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 in human HCT-116 cells by ELISA method
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 353.81, ALogP 4.81, HBA 2, HBD 2, PSA 62.32, QED 0.71
Compound (SMILES): COc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: XECNFIQZGOVHDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.5, ALogP 2.11, HBA 10, HBD 2, PSA 133.31, QED 0.44
Compound (SMILES): COc1cc2ncnc(Nc3n[nH]c(C)c3C)c2cc1OC
InChIKey: ONFHUQFGBLGQIY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.73, HBA 6, HBD 2, PSA 84.95, QED 0.77
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccco1
InChIKey: JTRCZAZMTSAWEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Partial agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 319.41, ALogP 2.83, HBA 5, HBD 2, PSA 80.29, QED 0.73
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2)n1
InChIKey: QBKSQYKKBCLRQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.44, ALogP 3.66, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2F)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: DAFOEYAJCQLJKF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 368.37, ALogP 2.75, HBA 5, HBD 3, PSA 96.25, QED 0.48
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)N(c1ccncc1)CC21CCN(C)CC1
InChIKey: IYZWUSOUUMYDCN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.54, ALogP 4.78, HBA 5, HBD 0, PSA 37.83, QED 0.6
Compound (SMILES): Cc1cccc(CSc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCc2c[nH]cn2)c1
InChIKey: WRALHMITPNUCNH-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 115.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 446.56, ALogP 5.06, HBA 5, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): Fc1cc(C(F)(F)F)ccc1CN(CCCCCCCCNc1ccnc2cc(Cl)ccc12)c1ccc(C(F)(F)F)cc1F
InChIKey: ULVJFCPNNLLXFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 644.05, ALogP 10.66, HBA 3, HBD 1, PSA 28.16, QED 0.12
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(Br)cc6Cl)cc5)[nH]c4c3)cc2)CC1
InChIKey: UVVXCJRJVPQQRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 600.95, ALogP 7.32, HBA 4, HBD 2, PSA 64.26, QED 0.22
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1cc(F)c(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CCC4)nc3C)oc12
InChIKey: PCBSFEXHZVVSLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 10.61 nM (pChEMBL 7.96999979019165)
Descriptors: MW 573.64, ALogP 7.68, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: ZTKSYVCVJBVTKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 638.75, ALogP 7.72, HBA 7, HBD 4, PSA 123.24, QED 0.12
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CC5CC4CN5C)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: SZKMLFDRCWULQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.62, ALogP 3.03, HBA 10, HBD 2, PSA 104.34, QED 0.36
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)ccn2)cn1)NO
InChIKey: UYMQSNRMLLZYPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 621.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 532.58, ALogP 5.98, HBA 7, HBD 4, PSA 130.4, QED 0.1
Compound (SMILES): CCOC(=O)C(c1ccccc1)N(C)C1CCN(CCCc2ccccc2)CC1
InChIKey: MFSYYYIZEVTBSQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-(2-tolyl)guanidine from S2R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.56, ALogP 4.32, HBA 4, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(CNC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1
InChIKey: IJZSXLSNFXYHPP-SFHVURJKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.46, ALogP 1.9, HBA 7, HBD 3, PSA 103.37, QED 0.44
Compound (SMILES): CC(C)c1csc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: CFLWGMHCIOKZKW-HHHXNRCGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in human Whole blood cells assessed as inhibition of LPS-induced IL-1beta secretion pretreated for 1 hr followed by LPS stimulation measured after 18 hrs by HTRF analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 403.57, ALogP 4.78, HBA 3, HBD 2, PSA 84.55, QED 0.77