lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(SC(=O)c2cccc3cc[nH]c23)s1
InChIKey: JIHLPCBXKMIEDG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 275.36, ALogP 3.26, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c(OC)c1
InChIKey: HUCGCFVNPZYGSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 598.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 120.61, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: NSNUEFGGCSNMHU-XWINOZFQSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 720.87, ALogP 5.21, HBA 8, HBD 5, PSA 165, QED 0.07
Compound (SMILES): O=C(C1CC1)N1CCC(COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: HNIIYJYUNDTORU-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.4, ALogP 2.5, HBA 4, HBD 1, PSA 71.11, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)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](Cc1ccc(O)cc1)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](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCCCCC(=O)NCCOCCOCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: SVQXMCYXRJTVBT-FISPUHNDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to GLP-1 receptor (unknown origin) assessed as equlibrium constant by surface plasmon resonance analysis
Measurement: Kd = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 4499.19
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CNC4C5COCC54)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
InChIKey: CMAWINZBRBLNOW-GKTDGSLASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes at 0.01 to 30 uM using mephenytoin as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.04, ALogP 2.38, HBA 7, HBD 2, PSA 99.69, QED 0.6
Compound (SMILES): CC(=O)NC(CCCCN)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: HRGYNFNFYVAQPD-SDCUFHLNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human MDM2 by using 5-FAM-PMDM6 by fluorescence polarization based assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 2094.49
Compound (SMILES): Cc1ccccc1[C@@H]1NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CCCCNC(=O)C[C@@H](C(N)=O)NC1=O
InChIKey: RTCYLNIYOGDBRA-LNAXGRFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of Wistar rat brain membrane DOP
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 713.84, ALogP 1.05, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: FEVWTWDSRCPEIL-CIEYIMOZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.39, ALogP 3.15, HBA 6, HBD 1, PSA 106.72, QED 0.65
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC(C)C)c(=O)n4CC)nc21
InChIKey: DZDHODRLZCEKNU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (118 to 399 aa) expressed in Escherichia coli BL21 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 534.67, ALogP 2.24, HBA 12, HBD 2, PSA 145.36, QED 0.31
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccn12
InChIKey: NAYDGZDOLSSMTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human full length 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.4, ALogP 4.19, HBA 6, HBD 0, PSA 45.78, QED 0.49
Compound (SMILES): CNC(=O)c1cncc(-c2cnn3cc(-c4cnn(C)c4)c(OC4CCOC4)nc23)c1
InChIKey: YYQDOAWXLMOOHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.45, ALogP 1.72, HBA 9, HBD 1, PSA 108.46, QED 0.52
Compound (SMILES): C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C(C)C)cccc3C(C)C)c3nc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
InChIKey: IXLJWRSHVGHZOJ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in phosphorylated ERK level incubation for 2 to 4 hrs by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 641.14, ALogP 6.71, HBA 7, HBD 1, PSA 97.43, QED 0.16
Compound (SMILES): C=CCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: OBBIJEWZRWYHLH-SILNSSARSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.41, ALogP 1.68, HBA 5, HBD 2, PSA 104.86, QED 0.63
Compound (SMILES): COc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(S(N)(=O)=O)c1
InChIKey: NMMSZCZSOKUHOX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 420.49, ALogP 3.77, HBA 5, HBD 2, PSA 110.96, QED 0.51
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(OC)cc4OC)nc4ccc(OC)cc34)ccc21
InChIKey: ZBXQWBLOQCOXEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki = 70810 nM (pChEMBL 4.150000095367432)
Descriptors: MW 560.63, ALogP 4.8, HBA 8, HBD 2, PSA 134.77, QED 0.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(N)nc1
InChIKey: SAJVHOUNSZYRAG-NLJOTIRTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 737.91, ALogP -1.47, HBA 9, HBD 14, PSA 341.01, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1
InChIKey: XARJHSGRYOPRLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 510.41, ALogP 4.28, HBA 4, HBD 2, PSA 102.15, QED 0.4
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(F)cc(-c3cccs3)cc2F)[C@H]1NC(C)=O
InChIKey: IVSIRMHVUHRRDQ-WMTXJRDZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Influenza A virus A/California/04/2009 (H1N1) Neuraminidase H274Y mutant using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 492.59, ALogP 4.64, HBA 5, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): CCCCCCNNC(=O)c1cnc(NCc2cccc3ccccc23)nc1
InChIKey: XTRFQWDUARDPAI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.49, ALogP 4.06, HBA 5, HBD 3, PSA 78.94, QED 0.37
Compound (SMILES): O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCCc1nnn[nH]1)NS(=O)(=O)c1cccc(F)c1
InChIKey: GSPUTISOSMLNPW-SVBPBHIXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to SIRT5 (unknown origin) assessed as deglutarylase activity by measuring inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 698.85, ALogP 1.74, HBA 8, HBD 7, PSA 198.68, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CSSCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: WJHYZVLIJGURQS-AQRCPPRCSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT(8-13) from human NTSR2 expressed in HEK293 cell membranes by radioligand displacement assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 882.13, ALogP -1.81, HBA 13, HBD 14, PSA 370.08, QED 0.02
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H](COc2ccc(-c3ccn[nH]3)nc2)C1
InChIKey: UECNDNPLSBOMTF-GFCCVEGCSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 336.42, ALogP 1.52, HBA 5, HBD 1, PSA 88.18, QED 0.89
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1/C=C/C(=O)NO
InChIKey: ZDYZZJZYCUHGLX-DHZHZOJOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) measured by fluorometry assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.41, ALogP 3.23, HBA 6, HBD 2, PSA 87.58, QED 0.41
Compound (SMILES): COc1cc2c(N3CC(C(N)=O)C3)ccnc2cc1OCCCN1CCCC1
InChIKey: XXEWGJVCAKGXAA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 1107.2 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.48, ALogP 2.03, HBA 6, HBD 1, PSA 80.92, QED 0.7
Compound (SMILES): CCN(Cc1cc2cc(C)n(CCC#N)c(=O)c2s1)c1ccc(F)cc1
InChIKey: NPBOOUALJMWGCA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA (unknown origin) receptor expressed in CHO cells in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.47, ALogP 4.45, HBA 5, HBD 0, PSA 49.03, QED 0.64
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1ccc(C)c(NC(=O)c2ccc(F)cc2)c1
InChIKey: QPDRTLJVRYSGHG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 447.55, ALogP 5.16, HBA 3, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): CN1CCN(C(=O)CO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: SGZMQGFDBCQMGY-GMNPBYEVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 417.47, ALogP 1.97, HBA 6, HBD 2, PSA 86.27, QED 0.59
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ncccc1O
InChIKey: BYDOTJMKOMWDQU-UHFFFAOYSA-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 QS1 as substrate incubated for 2 mins by spectrofluorometry
Measurement: IC50 = 49.55 nM (pChEMBL 7.300000190734863)
Descriptors: MW 291.17
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCOCC3)cc12
InChIKey: CMEHQENZWKFMDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 405.5, ALogP 4.37, HBA 4, HBD 1, PSA 67.45, QED 0.7
Compound (SMILES): CC1(C)c2cc(NS(C)(=O)=O)ccc2C(=O)c2c1oc1cc(C#Cc3cc(C(=O)NC4CC4)ccn3)ccc21
InChIKey: QXTPBRKTCUTGBZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.61, ALogP 4.36, HBA 6, HBD 2, PSA 118.37, QED 0.37
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc2Cl)CC1
InChIKey: VXPYDRUGHLBCON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type EGFR (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 123.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 487, ALogP 2.54, HBA 8, HBD 2, PSA 94.06, QED 0.55
Compound (SMILES): O=c1[nH]c2ccc(/C=C/CP(=O)(O)O)cc2[nH]c1=O
InChIKey: XUISLQLVVXIRIG-OWOJBTEDSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity to GluK2 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 0.41, HBA 3, HBD 4, PSA 123.25, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: OKGHPWNSRGQYOQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 363.51, ALogP 3.57, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cnc(C(C)C)[nH]4)oc23)c1
InChIKey: XPLLEGZGTOMAKP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 568.6, ALogP 6.14, HBA 7, HBD 2, PSA 119.22, QED 0.23
Compound (SMILES): CN1CCN(c2c3c(nc4ccc([N+](=O)[O-])cc24)CCCC3)CC1
InChIKey: AAIVPEBVZWQHCI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of C-terminal 6His-tagged human recombinant BuChE (29 to 602 residues) using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 326.4, ALogP 2.77, HBA 5, HBD 0, PSA 62.51, QED 0.63
Compound (SMILES): C[C@@]1(c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: FWDSDDUBGGLTLG-NRQMHRBESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 633.75, ALogP 4.79, HBA 8, HBD 2, PSA 123.27, QED 0.28
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: GFHSMQOOGNEJQV-JLCFBVMHSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.37, ALogP 3.84, HBA 7, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: QHCGPJPIPKDWAT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.56, ALogP 3.51, HBA 6, HBD 2, PSA 82.3, QED 0.45
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: GJPQENHVEQGHGP-UMCMBGNQSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human full length recombinant GST his-tagged PRMT3 (2 to 531 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 57190 nM (pChEMBL 4.239999771118164)
Descriptors: MW 608.62, ALogP 0, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): O=C1CSc2cc(OCc3ccc(Cl)cc3)ccc2N1
InChIKey: PSHPMADAWGDPPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 305.79, ALogP 3.96, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(OCc2ccccc2)c1
InChIKey: GHUDHIUTQRFWGW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.19
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncncc5c4)cc3)cc2C(F)(F)F)CC1
InChIKey: ZIXANSQHENONFN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In Vitro Biochemical Assay: The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 536.56, ALogP 5.83, HBA 6, HBD 2, PSA 82.62, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3ccsc23)CC1
InChIKey: UULNNERBLIPYAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type EGFR (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 246.9 nM (pChEMBL 6.610000133514404)
Descriptors: MW 508.65, ALogP 3.75, HBA 9, HBD 1, PSA 83.06, QED 0.48
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1(NC(=O)OCc2ccccc2)CC1
InChIKey: LWFAKCHGRFSJTJ-VABKMULXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 526.63, ALogP 2.11, HBA 6, HBD 4, PSA 142.7, QED 0.31
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCCC1CCNC1=O)C2(C)C
InChIKey: VCUFBXKAKULFBK-FIEDHZCBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of full length C terminal His-tagged Human coronavirus 229E 3CLpro expressed in Escherichia coli Rosetta (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.52, ALogP 1.21, HBA 4, HBD 3, PSA 107.61, QED 0.54
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2C2CC2)n(C2CCCC2)n1)NC1CCC1
InChIKey: LMPWVMXWDCGRQR-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 531.75, ALogP 5.58, HBA 5, HBD 2, PSA 79.26, QED 0.4
Compound (SMILES): CCC(Sc1nccn1C)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: UOGBSPSWAMZQNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.59, ALogP 3.33, HBA 6, HBD 0, PSA 64.43, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)N6CCCC6)C[C@@H]5C)nc34)cn2)CCN1
InChIKey: WOAXRKYXUKTLEM-QRVBRYPASA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (100 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 100 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 504.64, ALogP 2.33, HBA 8, HBD 2, PSA 109.41, QED 0.56
Compound (SMILES): N#CCC(=O)N1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: ZFZCKEAERAZUAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.46, ALogP 2.48, HBA 6, HBD 1, PSA 103.39, QED 0.86
Compound (SMILES): [2H]C1([2H])Oc2ccc(/C=C3\N=C(Nc4ccccc4)NC3=O)cc2O1
InChIKey: PGPHHJBZEGSUNE-AAMUNQNUSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.31, ALogP 2.35, HBA 5, HBD 2, PSA 71.95, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)Nc3ccncc3)cn2)cc1
InChIKey: JQDMMSOGPFQLQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 348.36, ALogP 2.56, HBA 6, HBD 1, PSA 94.07, QED 0.69
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: BENMZDAJCRYRCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 145.3 nM (pChEMBL 6.840000152587891)
Descriptors: MW 439.48, ALogP 3.75, HBA 8, HBD 3, PSA 137.88, QED 0.34
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: WBJBJRRBRAYISF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 546.44, ALogP 4.48, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(=O)C(O)=CC2(C)C
InChIKey: IDSNFKKWUSEDKA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 322.32, ALogP 3.55, HBA 5, HBD 1, PSA 84.58, QED 0.75
Compound (SMILES): Fc1ccc(CN2CCc3cc(NC(=S)NCc4ccccc4)ccc32)cc1
InChIKey: AHQSITHVQNDMCJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 391.52, ALogP 4.88, HBA 2, HBD 2, PSA 27.3, QED 0.61
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccco2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: FRIGWRRZMMGYFM-NEPJANSGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 (DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 257.24, ALogP -1.16, HBA 6, HBD 4, PSA 112.16, QED 0.53
Compound (SMILES): CCCN(CCCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: QONCFSQPRCINOK-WIIHZIRBSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1031.21
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: JZZXDWFHPKMZGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC1=O
InChIKey: MPVZTDPTTFCXQQ-BZSNNMDCSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 642.78, ALogP -2.62, HBA 8, HBD 11, PSA 282.75, QED 0.04
Compound (SMILES): C[C@H](C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: ULZFXKNWGSBUBO-AWEZNQCLSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 291.35, ALogP 3.61, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1ccc(CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SOFTWHRYJGDZBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.6, ALogP 3.89, HBA 6, HBD 1, PSA 95.05, QED 0.33
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1n[nH]c2ncccc12
InChIKey: KDMZZYWXGOGWFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of C-terminal 6His-tagged human recombinant BuChE (29 to 602 residues) using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3567 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.45, ALogP 2.1, HBA 5, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): Clc1ccc(/C=N/c2ccc3cn[nH]c3c2)cc1Cl
InChIKey: HNHGFMUCHFXXMO-REZTVBANSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-treated Amyloid beta (1 to 42) (unknown origin) self aggregation incubated for 46 to 48 hrs by fluorescence based assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 290.15, ALogP 4.62, HBA 2, HBD 1, PSA 41.04, QED 0.69
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2c1CCNC2
InChIKey: NGKVVXLYLLGHOG-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.44, ALogP 2.49, HBA 6, HBD 3, PSA 70.07, QED 0.54
Compound (SMILES): CCCOc1ccc2c(c1)SCC(=O)N2
InChIKey: WAYIQFWPSSDARF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 223.3, ALogP 2.52, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccncc1
InChIKey: DPUXCMVAGNJWQF-JUTYNXCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Irreversible inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 539.66, ALogP 4.73, HBA 5, HBD 2, PSA 105.23, QED 0.29
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cncn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: KNSTXCZUQBKRMN-MBSDFSHPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 404.51, ALogP 4.12, HBA 5, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: SZEBWNUWNIQDCX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 402.54, ALogP 2.52, HBA 8, HBD 2, PSA 74.78, QED 0.62
Compound (SMILES): CCCCCCCOc1ccccc1CCC(=O)NC[C@@H](C)COP(=O)(O)OC[C@H](NC(C)=O)C(=O)O
InChIKey: YDBAEHJGQNWXEY-KNQAVFIVSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 544.58, ALogP 3.44, HBA 7, HBD 4, PSA 160.49, QED 0.14
Compound (SMILES): O=c1cc2c(=O)oc3cc(O)c(O)oc3c2c(O)c1O
InChIKey: UXHISTVMLJLECY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB in human heart using pyruvate as substrate incubated for 3 mins by fluorescence assay
Measurement: Ki = 15060 nM (pChEMBL 4.820000171661377)
Descriptors: MW 278.17, ALogP 0.72, HBA 8, HBD 4, PSA 141.34, QED 0.35
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)N1c1ncnc(N)c1C#N
InChIKey: AEWWFVHHRBDZGN-UGSOOPFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 458.91, ALogP 3.41, HBA 9, HBD 1, PSA 126.61, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: ARNUOBFNWJKPHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 529.04, ALogP 3.67, HBA 7, HBD 2, PSA 124.15, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCCCC2)n1
InChIKey: CNPQSTIMJPILPD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.29, ALogP 5.02, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(OCCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: DQNFNAVAXBXPLV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 472.52, ALogP 3.73, HBA 9, HBD 2, PSA 116.21, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CC#N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1cccc2ccccc12
InChIKey: JQZZHZONPCRDMT-LQJZCPKCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 676.82, ALogP 3.94, HBA 6, HBD 5, PSA 169.29, QED 0.13
Compound (SMILES): Cc1nnc(SC(=O)c2cc3ccccc3n2C)s1
InChIKey: OHTCHAVBKCVHQH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 289.39, ALogP 3.27, HBA 6, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): NOCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: MEYGWKXBLNVWIP-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 267.25, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1
InChIKey: IIFODDWMFNMVPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 516.61, ALogP 5.66, HBA 6, HBD 2, PSA 86.52, QED 0.31
Compound (SMILES): Fc1cccc(COC2CCN(Cc3ncn4ccccc34)CC2)c1
InChIKey: CSCQSUWEFAICMJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 339.41, ALogP 3.65, HBA 4, HBD 0, PSA 29.77, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: BLOFILYJXBTPPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 186.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 514.03, ALogP 3.92, HBA 7, HBD 1, PSA 112.12, QED 0.22
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12
InChIKey: MPXAEYSGFKRDQM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 282.34, ALogP 2.83, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): NC(=O)c1c(N)n(-c2cccc3[nH]ncc23)c2nc3ccccc3nc12
InChIKey: PWZHVRVGKBHCEF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 343.35, ALogP 2.13, HBA 6, HBD 3, PSA 128.5, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(N)=O)[C@H](C)O
InChIKey: VLQCYJWETPLOAT-YHLDCJFRSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Binding affinity to a TEV-cleavable N-terminal His6-tagged human recombinant haspin (470 to 798 residues) assessed as dissociation constant
Measurement: Kd = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 1574.51
Compound (SMILES): FC(F)(F)c1cc(NCC2CNC2)c2cn[nH]c2c1
InChIKey: XIACIKPTWMNVKD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.26, ALogP 2.21, HBA 3, HBD 3, PSA 52.74, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](CC(C)C)c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C
InChIKey: JCHRAPWYUDIDKR-UNHORJANSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to MBP-tagged human recombinant ENL (489 to 559 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 856.13, ALogP 4.62, HBA 8, HBD 7, PSA 220.51, QED 0.08
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1cccnc1)CCC2
InChIKey: NWTFCQUYQYCEOJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 612.75, ALogP 5.34, HBA 6, HBD 1, PSA 108.91, QED 0.27
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: GBJJMLCSNHLVQI-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincubated for 2 mins followed by substrate addition and measured upto 6 mins in the presence of UV irradiation by spectrophotometric analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 724.64, ALogP 5.99, HBA 8, HBD 6, PSA 208.12, QED 0.09
Compound (SMILES): Cn1c(-c2ccc(S(N)(=O)=O)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: ZCOSISPBLBDKQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 366.42, ALogP 0.54, HBA 6, HBD 2, PSA 138.14, QED 0.7
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: OXUCOIGIMLDJOJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 581.74, ALogP 7.59, HBA 6, HBD 1, PSA 90.29, QED 0.16
Compound (SMILES): O=C(NCCCCCCCCCCCCO)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IAJMQFVLPYJVGY-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 977.26, ALogP 7.09, HBA 7, HBD 5, PSA 177.25, QED 0.05
Compound (SMILES): Fc1ccc2c(CNCC3(N4CCCC4)COC3)c[nH]c2c1
InChIKey: MLMVCQYIAGOODR-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 303.38, ALogP 2.26, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): C=CC(=O)Nc1cc(N(C)CCOC)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: ZWSVSRSYWXWBNR-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.46, ALogP 6.49, HBA 7, HBD 3, PSA 104.4, QED 0.18
Compound (SMILES): CCCCCCCCC(N)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VPOFBDNYRDJOCK-CYZUTBKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOP in human SH-SY5Y cells assessed as forskolin stimulated cAMP accumulation incubated for 30 mins by Biotrak-EIA kit method
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 808.04, ALogP 4.53, HBA 7, HBD 7, PSA 212.74, QED 0.06
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3cc(F)ccc32)cc1
InChIKey: KCNMTQVKKFREAN-QFIPXVFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.46, ALogP 4.16, HBA 3, HBD 2, PSA 85.23, QED 0.62