lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1cc(-c2nc(-c3ccccc3)no2)ccc1N
InChIKey: OLKNKTJZXYZQKD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 309.37, ALogP 4.16, HBA 5, HBD 1, PSA 74.17, QED 0.55
Compound (SMILES): CN(CCCNC(=O)CCc1ccccc1F)Cc1ccccc1
InChIKey: DRQRZGIATLGHJI-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 328.43, ALogP 3.4, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(OC(C)C)cc34)nn2)nc(N)n1
InChIKey: DALYDPLHAIMRAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.53, ALogP 4.48, HBA 8, HBD 2, PSA 131.32, QED 0.38
Compound (SMILES): COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCc2ccc(C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)ccc1OS(=O)(=O)F
InChIKey: CZNPYQNTEJGLFL-LQWITFIISA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA using Ac-Asp-Glu as substrate incubated for 1 hr by microplate reader based analysis
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 1140.12
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: HROGANPCJBTDFB-IRFCIJBXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 570.68, ALogP 3.08, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnc(C)n2C)CC1
InChIKey: CPZWMNKBALQWMS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.47, ALogP 1.65, HBA 7, HBD 0, PSA 85.39, QED 0.7
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1F
InChIKey: MKGPFQYFCCUMLH-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.43, ALogP 2.5, HBA 5, HBD 0, PSA 73.12, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: ZXKPJTGTGBUORA-HOSRMERESA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 5100.78
Compound (SMILES): C[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)CNC(=O)CCCCCCCCCNC(=O)c1cccc(Oc2ccc(C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)cn2)c1
InChIKey: ODQLUJKPVWNITB-IMISZUIDSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Binding affinity to 6-His tagged sortilin (unknown origin) assessed as equilibrium dissociation constant by MST analysis
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 1063.27
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: VAAZWMHTODZOOC-UHFFFAOYSA-N
Target: NAD-dependent protein lipoamidase sirtuin-4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E7
Assay: Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues) expressed in Escherichia coli CodonPlus(DE3) cells using Fluo-HMG-Lys as substrate preincubated for 20 mins followed by NAM addition and measured after 45 mins in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 509.98, ALogP 4.14, HBA 9, HBD 2, PSA 147.95, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CC(=O)O)C2)c(OC(F)F)n1
InChIKey: IBXSEJKRMCEICT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 461.47, ALogP 3.31, HBA 5, HBD 2, PSA 108.83, QED 0.58
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ccnc3cn2)C1
InChIKey: VMAWGQRNTYZBQR-AFYYWNPRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.46, ALogP 5.22, HBA 4, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): CCN(CC)c1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: CWLMFBKWOCHLEQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.39, ALogP 2.87, HBA 5, HBD 0, PSA 46.32, QED 0.73
Compound (SMILES): OCCN1CCC(c2ccc(Nc3nccc(-c4ccc5nc(N6C[C@@H]7C[C@H]6CO7)ncc5c4)n3)cn2)CC1
InChIKey: YZVSEVMXAIJHKO-ZEQRLZLVSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 524.63, ALogP 3.37, HBA 10, HBD 2, PSA 112.42, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)cc1F
InChIKey: QWCORILLVNHTQN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 9209 nM (pChEMBL 5.039999961853027)
Descriptors: MW 340.35, ALogP 3, HBA 4, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)cc4)ccc3ncc21
InChIKey: HNGQMAWSKLQFDG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.64, ALogP 5.16, HBA 7, HBD 0, PSA 61.52, QED 0.33
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c2c1CN(Cc1ccccc1Cl)CC2
InChIKey: AEXHBBNPSUIWTL-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 380.88, ALogP 3.59, HBA 4, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ncccc3C(C)C)CNC2)c(OC(F)F)n1
InChIKey: DYKVTQOWNNBYQE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.41, ALogP 2.99, HBA 5, HBD 2, PSA 76.14, QED 0.81
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc21
InChIKey: FJRHJWWGORDWSH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 20.82 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.88, ALogP 4.15, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)N(C(C)C)C(C)C
InChIKey: QZQIWWJXMJNKBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 291.44, ALogP 4.14, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4C)nc3)nc(NCCO)nc21
InChIKey: YEZFUSLZAHELHX-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 407.48, ALogP 2.06, HBA 10, HBD 3, PSA 118.6, QED 0.41
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(NCc4ccc(F)c(F)c4)nc(=O)c3C2)c1
InChIKey: CYEFLWFRSNEDAW-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 407.42, ALogP 3.09, HBA 5, HBD 2, PSA 84.81, QED 0.68
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(Br)cc3)c2=O)c1
InChIKey: YLAFBELCKROEFK-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 569.3, ALogP 5.64, HBA 8, HBD 0, PSA 58.28, QED 0.23
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4ccncc4)on3)cc2)c1
InChIKey: BOWRGVJQHZFVNK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): CN(C)C1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)ncnc3c2)C1
InChIKey: BYQUIMFDELQJJR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 499.57, ALogP 5.26, HBA 6, HBD 2, PSA 72.97, QED 0.33
Compound (SMILES): Fc1cc(Cl)ccc1COc1cccc(C2CCN(Cc3nc4cc(-c5nnc(SCC6CC6)[nH]5)ccc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: LSBQFIRXRZKUPY-MHZLTWQESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 674.25, ALogP 7.26, HBA 9, HBD 1, PSA 93.98, QED 0.14
Compound (SMILES): NC(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: KQEOIRNGVQPPCE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 302.28, ALogP 2.92, HBA 2, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CNC(=O)c2cc(S(=O)(=O)F)ccc2OC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NTTFLSYCBCBLRN-CNJIUDCTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated BH3 peptide from N-terminal His6-tagged human Mcl-1 ligand binding domain (172 to 323 residues) expressed in Escherichia coli BL21(DE3) gold pLysS cells preincubated with protein for 2 hrs followed by incubation with BH3 peptide for 2 hrs by DELFIA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1768.05
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(Nc4ncnc5cc(N6CCOCC6)ccc45)c3c2)c1
InChIKey: GSAYTPCMSHVVJN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 472.5, ALogP 4.96, HBA 6, HBD 2, PSA 78.96, QED 0.38
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1-c1nc(C)no1
InChIKey: ZNZDRMDAMHRDHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.41, ALogP 2.74, HBA 6, HBD 2, PSA 80.05, QED 0.86
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NC(=O)N1CCOCC1
InChIKey: HAIMLAPJMGWVGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.58, ALogP 4.69, HBA 6, HBD 2, PSA 93.03, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)cc1
InChIKey: VMBRIESIHKRFRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki = 2545 nM (pChEMBL 5.590000152587891)
Descriptors: MW 418.48, ALogP 2.66, HBA 6, HBD 2, PSA 115.04, QED 0.59
Compound (SMILES): CCC(=O)N1CCN(C(=O)Nc2ccc(/C=C/c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: JTNQHOTWEDPLAG-ONEGZZNKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.47, ALogP 3.67, HBA 4, HBD 1, PSA 71.11, QED 0.79
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: SLRCWYQROAXBEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8163 nM (pChEMBL 5.090000152587891)
Descriptors: MW 379.82, ALogP 2.98, HBA 5, HBD 1, PSA 99.6, QED 0.7
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1cccc(F)c1
InChIKey: MIZRMGGQRXLBII-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.56, ALogP 3.69, HBA 5, HBD 3, PSA 80.47, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N
InChIKey: BRTVOEFLJRUZKR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.84, ALogP 4.82, HBA 5, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C)cc3F)cccc2cc1OC
InChIKey: QGSTUTFNTLWSLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.48, ALogP 9.04, HBA 6, HBD 2, PSA 102.69, QED 0.17
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1cc(Cl)cc(Cl)c1
InChIKey: JAKOHDIFKOBUCE-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.46, ALogP 4.85, HBA 5, HBD 3, PSA 80.47, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)NCC(C)C)cc2)cc(OC)c1
InChIKey: JTUNVGSRLRNVFG-AATRIKPKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 354.45, ALogP 4.65, HBA 3, HBD 2, PSA 59.59, QED 0.71
Compound (SMILES): Fc1cnccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: PLIDOJLGHGPVBG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 346.37, ALogP 4.55, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Cc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1
InChIKey: HQHMFXZCQFFWKO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 352.46, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIKey: WFVVORVALMGZJV-BOPFTXTBSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 81090 nM (pChEMBL 4.090000152587891)
Descriptors: MW 383.43, ALogP 3.9, HBA 6, HBD 0, PSA 83.76, QED 0.44
Compound (SMILES): CC(=O)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O.N.N
InChIKey: OFYGEASHCLUZMH-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate in presence of NADPH by UV-visible spectrophotometry
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 342.11, ALogP 2.84, HBA 3, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): O=C(Cc1ccc(C2CC2)cc1F)N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: WCYJBHQKFUNHGO-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 374.85, ALogP 3.04, HBA 4, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: UUVUBFLUUCXXPT-OQCJWFJHSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1881.18
Compound (SMILES): COc1c(C)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: AISKKMGCERGHGB-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.224 nM (pChEMBL 9.649999618530273)
Descriptors: MW 756.73, ALogP 9.32, HBA 8, HBD 1, PSA 103.75, QED 0.15
Compound (SMILES): O=c1nc(NCc2ccccc2Cl)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: UEGOJWMGFFVYKD-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.88, ALogP 3.59, HBA 4, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): COc1cnc(C#CC2CCN(Cc3cnc(NC(C)=O)s3)CC2)nc1
InChIKey: UMACQEUWBPFQSZ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 51.98 nM (pChEMBL 7.28000020980835)
Descriptors: MW 371.47, ALogP 2.16, HBA 7, HBD 1, PSA 80.24, QED 0.83
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(-c4cccc5cnc(Cl)nc45)ncc3c2)c1
InChIKey: DDDILPBIUKBAKH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.88, ALogP 5.58, HBA 6, HBD 0, PSA 70.02, QED 0.35
Compound (SMILES): C#Cc1c(C(=O)NC/C=C/S(C)(=O)=O)n[nH]c1-c1ccccc1OCC
InChIKey: DHCZFVYTRIJLED-XYOKQWHBSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 373.43, ALogP 1.74, HBA 5, HBD 2, PSA 101.15, QED 0.72
Compound (SMILES): COC[C@H](Cc1ccc(C)cc1)n1c(=N)n(C(c2ccc(C)cc2)C(F)(F)F)c2ccccc21
InChIKey: KIPAVZDKQDKQNF-XADRRFQNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.54, ALogP 6.12, HBA 4, HBD 1, PSA 42.94, QED 0.35
Compound (SMILES): O=C(Nc1cccc(-n2cccn2)c1)C1=NN(c2ccc(Cl)cc2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(O)c1
InChIKey: KZVNWGAQQJSTDL-IUDBTDONSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 609.47, ALogP 6.33, HBA 7, HBD 3, PSA 111.85, QED 0.22
Compound (SMILES): CN(C)c1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: QDLONGHMIAFYJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6666 nM (pChEMBL 5.179999828338623)
Descriptors: MW 374.42, ALogP 2.09, HBA 6, HBD 1, PSA 102.84, QED 0.69
Compound (SMILES): C[C@@H](O)CN1CCC(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GXRGIPXWUAHXNG-RLDYEDSHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 421.55, ALogP 4.29, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=c1cc(O)cc(-c2ccc(Oc3cncnc3)nc2)[nH]1
InChIKey: UPLDBLQYGRIROM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 282.26, ALogP 1.72, HBA 6, HBD 2, PSA 100.99, QED 0.76
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4nc(C)ccc4c3)CC2)s1
InChIKey: JQOLSWAGLVTNCF-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 56.85 nM (pChEMBL 7.25)
Descriptors: MW 404.54, ALogP 4.22, HBA 5, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): O=C(NO)c1cccc(CN2CCc3[nH]c4ccccc4c3C2)c1
InChIKey: HOYUZPGFSIJVDU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.85, HBA 3, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N(C/C=C/S(C)(=O)=O)C(C)C)on1
InChIKey: DHLJWUGLYPVYNO-XYOKQWHBSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 392.48, ALogP 3.15, HBA 6, HBD 0, PSA 89.71, QED 0.69
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: UQXSHJNDDVKTOJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 411.38, ALogP 5.91, HBA 5, HBD 1, PSA 60.18, QED 0.43
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F
InChIKey: PONOMMJXJQRWSX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 545.66, ALogP 6.87, HBA 7, HBD 2, PSA 112.25, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: JSUHLLZAUIFKRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 545.68, ALogP 3.52, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): COc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C/CCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1)O3
InChIKey: QFVWYWONWAKCAK-YSKNSAEPSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 3a NS4B
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 833.93, ALogP 5.21, HBA 10, HBD 3, PSA 182.33, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: KGWDKPJFUQIBSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 247.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 374.37, ALogP 1.46, HBA 6, HBD 2, PSA 128.7, QED 0.65
Compound (SMILES): COCCn1c[n+](Cc2cnccn2)c2c1C(=O)c1ccccc1C2=O.[Br-]
InChIKey: FFPJXEAMPLLENH-UHFFFAOYSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS CoV-2 PL protease (1564 to 1878 residues) expressed in Escherichia coli Rosetta (DE3) cells using Arg-Leu-Arg-Gly-Gly-AMC as substrate
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 349.37, ALogP 1.04, HBA 6, HBD 0, PSA 77.96, QED 0.5
Compound (SMILES): CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1F
InChIKey: YRQHAHHQNLWCGW-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 511.45, ALogP 2.92, HBA 6, HBD 3, PSA 113.48, QED 0.4
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc([N+](=O)[O-])c(OCCc5c[nH]c6ccccc56)c4)ccc2C)C3)cn1
InChIKey: PHTKZGAELIDOAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 683.73, ALogP 7.07, HBA 9, HBD 3, PSA 171.51, QED 0.1
Compound (SMILES): CNc1nccc(Sc2ncc(N3CCC4(CC3)Cc3ncccc3[C@H]4N)nc2N)c1Cl
InChIKey: VHDDCHNQIZYXGX-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 469.02, ALogP 3.54, HBA 9, HBD 3, PSA 118.87, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: RIRTYAAQUXGTMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 576.1, ALogP 5.2, HBA 9, HBD 2, PSA 96.78, QED 0.24
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(OCCN(C)C)nc1
InChIKey: HYKGKHZOKXZYFD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.64, ALogP 3.74, HBA 6, HBD 3, PSA 116.42, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)N(Cc1cnc(NC(=N)N)s1)C2C(=O)NCc1ccc(F)cc1
InChIKey: YEOBATLEUGAITQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.51, ALogP 2.61, HBA 6, HBD 4, PSA 133.43, QED 0.31
Compound (SMILES): CCC(=O)NCC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: OUDRBZCWNITYKJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.59, ALogP 4.9, HBA 4, HBD 2, PSA 62.81, QED 0.4
Compound (SMILES): Cn1nc(O[C@H](c2ccccn2)C(F)F)c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc21
InChIKey: MVKUGSRNIXHTGR-GFCCVEGCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cells preincubated for 30 mins followed by AMP addition and measured after 45 mins by plate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.33, ALogP 1.19, HBA 8, HBD 2, PSA 131.44, QED 0.51
Compound (SMILES): Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](C(=O)O)C3)s2)c1
InChIKey: ZPEDAVGOVRCNQR-PTUXOGIPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.69, ALogP 4.91, HBA 6, HBD 4, PSA 99.69, QED 0.3
Compound (SMILES): O=C(NCc1cccnc1)c1ncc2nc(N3CCOCC3)ccc2c1O
InChIKey: JVEMUHKZVXBOIF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 365.39, ALogP 1.5, HBA 7, HBD 2, PSA 100.47, QED 0.72
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(NCC3CCCN3C)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: VLALYXWPIBJVAQ-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 586.83, ALogP 5.82, HBA 8, HBD 2, PSA 65.13, QED 0.26
Compound (SMILES): CCCc1oc2cc(-c3ccc(N4CCN(C)CC4)cc3)cnc2c1-c1cnn(C)c1
InChIKey: GGOWADGLISULSD-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 415.54, ALogP 4.6, HBA 6, HBD 0, PSA 50.33, QED 0.48
Compound (SMILES): CN1CCN(C(C(=O)NCCc2ccc(F)cc2)c2cccnc2)CC1
InChIKey: YGDPGKMYHVOLPF-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Positive allosteric modulation of EAAT3 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 356.45, ALogP 1.87, HBA 4, HBD 1, PSA 48.47, QED 0.86
Compound (SMILES): COc1ccc(-c2noc(C)c2-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OYHAYRNTWGZSRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.41, ALogP 6.12, HBA 4, HBD 0, PSA 44.49, QED 0.43
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: AEQQVUFKOWXXIA-DEOSSOPVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 444.62, ALogP 4.77, HBA 4, HBD 3, PSA 80.04, QED 0.37
Compound (SMILES): COc1ccc(/C=N/C2=NN=C(N)C2c2ccc(Cl)nn2)cc1
InChIKey: SWUVZSFIBSMELP-QGMBQPNBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 19290 nM (pChEMBL 4.710000038146973)
Descriptors: MW 328.76, ALogP 2.03, HBA 7, HBD 1, PSA 98.11, QED 0.87
Compound (SMILES): c1cncc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIKey: YOARPDOTYUXHTA-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.43, ALogP 3.97, HBA 5, HBD 1, PSA 54.19, QED 0.6
Compound (SMILES): O=c1[nH]cnc2c1ncn2C[C@@H]1COCC[C@@H]1CC(F)(F)P(=O)(O)O
InChIKey: JNIMYYSKDBUOIP-RKDXNWHRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 378.27, ALogP 0.93, HBA 6, HBD 3, PSA 130.33, QED 0.66
Compound (SMILES): CP(C)(=O)c1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
InChIKey: IWOKBLADBNVQIK-HXUWFJFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 530.04, ALogP 3.93, HBA 9, HBD 3, PSA 137.04, QED 0.43
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: GDZVTFLLGJNTRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): COc1cc2c(NC3CCN(C4CC4)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: PUCHZOBUKOKFRK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 449.6, ALogP 4.02, HBA 7, HBD 1, PSA 73.65, QED 0.58
Compound (SMILES): O=c1c(-c2cc(-c3ccccc3)no2)csc2ccccc12
InChIKey: ABQAEUMFZHFAHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 305.36, ALogP 4.58, HBA 4, HBD 0, PSA 43.1, QED 0.54
Compound (SMILES): Cl.O=C(Cc1ccsc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: XDCWMSNHBJTEPR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 18.97 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.58, ALogP 5.03, HBA 3, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): CCOC(=O)CC1CCN(C(=O)N2CCCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)C2)CC1
InChIKey: SUTSEGFWMLIGIM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 628.21, ALogP 6.32, HBA 6, HBD 0, PSA 88.62, QED 0.35
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)C1c2ccccc2C(=O)N1Cc1cnc(NC(=N)N)s1
InChIKey: SRHSDSHCPBAPPL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.52, ALogP 2.94, HBA 5, HBD 3, PSA 115.41, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]2)c1
InChIKey: YPRAHPJBKOCRRP-XBXARRHUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 335.39, ALogP 1.37, HBA 5, HBD 2, PSA 101.15, QED 0.83
Compound (SMILES): CN(C)c1c2c(c3nc4ccccc4c4c3c1N=C4N1C(=O)c3c4c(nc5ccccc35)C3=C(C(=O)CCN3)C(=[N+](C)C)C41)NCCC2=O
InChIKey: TXCYNOPQKCEXKX-UHFFFAOYSA-O
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin) by biochemical assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 647.72, ALogP 4.59, HBA 9, HBD 2, PSA 122.9, QED 0.2
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@]4(O)[C@H](C2)N(C)CC[C@@]314
InChIKey: YYCRAERBSFHMPL-LIRZEXBASA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity at TLR4 in mouse BV-2 cells assessed as inhibition of LPS-induced NO overproduction incubated for 24 hrs by 2,3-diaminonaphthalene reagent based microplate reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.35, ALogP 0.82, HBA 5, HBD 1, PSA 59, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[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](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=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](CCSC)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](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PMMVGAKUKTWCMD-GXFRZESJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 3615.05
Compound (SMILES): COc1cccc(F)c1N1CCC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(OC)cccc32)CC1
InChIKey: DXUAXQIVXJOXQB-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.53, ALogP 5.87, HBA 6, HBD 0, PSA 48.63, QED 0.29
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)ccc2nn1C
InChIKey: LIGLTZIBSCDRNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 445.55, ALogP 4.9, HBA 7, HBD 2, PSA 80.55, QED 0.45