lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C#Cc2ccc(-c3nn(C)cc3-c3cn[nH]c3)cc2)n1
InChIKey: URNWMKWMKBCIAR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: In Vitro Enzymatic Assay: The PDE enzymatic reaction was carried out in assay buffer (20 mM Tris-HCl pH7.5, 10 mM MgCl2, 0.1% bovine serum albumin) containing enzyme and substrate. The PDE enzymes concentration ranged from 10 pM-250 pM, depending on each enzyme's specific activity. The substrate cyclic nucleotide (cAMP or cGMP) concentration used in the assay was 20 nM for PDE10, and 100 nM for other PDEs. The inhibitory effect of compound was determined by incubating various concentration of inhibitor in the enzymatic assay. Typically, compound was serial diluted in DMSO then further diluted in assay buffer. Next, the compound at varying concentration was mixed with PDE enzyme. The reaction was initiated by addition of cyclic nucleotide substrate, and incubated for 60 minutes at 29 C. The reaction was stopped by addition of lysis buffer from assay kit. The cAMP-d2 and anti-cAMP cryptate in the lysis buffer detected the level of cAMP left from the PDE hydrolysis reaction. The PDE activity is reversely correlated with the amount of cAMP left in the reaction and can be converted to the percent activity of an uninhibited control (100%).
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 339.4, ALogP 3.58, HBA 4, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): C[C@H](N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O
InChIKey: POLFXOSYBGYACO-IHPCNDPISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 471.56, ALogP 5.02, HBA 7, HBD 3, PSA 115.29, QED 0.35
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCOCC4)cc3)cc2[nH]1)C(C)C
InChIKey: NLTMESNPGKZGSV-CNGYLHDYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.902 nM (pChEMBL 9.039999961853027)
Descriptors: MW 917.12, ALogP 7.45, HBA 11, HBD 4, PSA 190.35, QED 0.1
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1cc(C)c(C)s1)[C@@](O)(CCN(C)C)c1cccc(F)c1
InChIKey: RWCFTLBNENZRDY-XTEPFMGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 557.53, ALogP 6.79, HBA 5, HBD 1, PSA 45.59, QED 0.26
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Br)c2)CC1)c1ccccc1
InChIKey: ZCLIJZQKIYJSHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 2211 nM (pChEMBL 5.659999847412109)
Descriptors: MW 439.38, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(C)c1ccc(CC(=O)NC(C)c2ccn(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: HOGFUDSYCIPQTO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 397.47, ALogP 4.75, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(C3=CCNCC3)ccc2N1C(C)=O
InChIKey: GRXHTVINFFTUNX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.52, ALogP 4.22, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCO2)CC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: CYWKJQIHRUXIPI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 466.56, ALogP 3.22, HBA 5, HBD 0, PSA 65.98, QED 0.7
Compound (SMILES): CCCc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: AQAKDTKUGCYGFM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.41, ALogP 4.62, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: JXQZTEXAQLHFFG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 588.75, ALogP 6.89, HBA 6, HBD 2, PSA 85.25, QED 0.16
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: CRYRQUNNVGZTRP-QTBKOHNUSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 569.72, ALogP 6.55, HBA 6, HBD 2, PSA 79.26, QED 0.3
Compound (SMILES): O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1
InChIKey: BZTIJCSHNVZMES-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 311.35, ALogP 1.46, HBA 6, HBD 1, PSA 85.69, QED 0.79
Compound (SMILES): CCCCCCOc1ccc2c(CCC(=O)O)c(C(=O)O)[nH]c2c1
InChIKey: LTXBACRGTNTVAA-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09QM4
Assay: Agonist activity at rat GPR17 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by calcium 5-dye based assay
Measurement: EC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 333.38, ALogP 3.84, HBA 3, HBD 3, PSA 99.62, QED 0.57
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: IIOWFZPZZPHUIH-LJLRIERRSA-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 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512, ALogP 5.08, HBA 6, HBD 2, PSA 94.31, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ccnc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BVNDWJSTWPXVCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccc(Cl)cc2C(=O)O)CC1C1CC1
InChIKey: RUGQHKBOIJUHMT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.86, ALogP 4.19, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CNC(c1ccc(Cl)cc1)(c1ccc2nc(OC)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1)c1cncn1C
InChIKey: ORYZEGHIEGWWPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to 1635 residues) expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 583.52, ALogP 6.57, HBA 7, HBD 1, PSA 69.79, QED 0.22
Compound (SMILES): O=C(Cc1ccc(C2CC(F)(F)C2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: YMZQWRKBOMOMLK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 417.41, ALogP 4.9, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCOc2cccc(O)c2)c1
InChIKey: PVNJRXRFOJWZIK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human MT2 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.47, ALogP 3.2, HBA 5, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): CCCCCCn1cnc2c(Nc3ccc(O)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: UJCCSKGUUJAEQG-SAABIXHNSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L1089 residues) expressed in Sf9 insect cells using poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 423.57, ALogP 4.54, HBA 8, HBD 4, PSA 113.91, QED 0.3
Compound (SMILES): Cn1c(=[Se])ccc2ccccc21
InChIKey: YRDMEKFVUWTAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.15
Compound (SMILES): CC(C)(O)COc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1
InChIKey: AUTGNDRENPBZKA-VQTJNVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 528.5, ALogP 3.39, HBA 6, HBD 2, PSA 111.32, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)c4ccc(Cl)cc4)ccc32)cc1
InChIKey: KOVHMRAUXRGIOE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc peptide as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.85, ALogP 4.69, HBA 4, HBD 2, PSA 71.33, QED 0.29
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: SSMBHKCARNXPJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 645.52
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: RSAJRPQZDKCHJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 511.99, ALogP 4.13, HBA 6, HBD 2, PSA 120.49, QED 0.4
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@@H](NS(C)(=O)=O)C2)n1
InChIKey: VWQDLBTXNFBSBK-CYBMUJFWSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 524.55, ALogP 1.12, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): COc1cccc(C2c3ccccc3CCN2CCC(=O)NO)c1
InChIKey: OGNNCXBBCAIXRH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 326.4, ALogP 2.54, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCCN(CCC(=O)O)C1.Cl
InChIKey: LMTLWIFEGPTWEI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 429.94, ALogP 4.68, HBA 4, HBD 1, PSA 59, QED 0.69
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4cccnc4C)c3c2)cc1
InChIKey: JVTQMGVTMFTYCZ-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.58, ALogP 5.71, HBA 6, HBD 1, PSA 76.58, QED 0.31
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl
InChIKey: BRBPRVJBRBTKSZ-VVFVXTANSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in presence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 380.02, ALogP 6.73, HBA 1, HBD 1, PSA 29.1, QED 0.18
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: ABSVLRWGUIGOPF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 production pretreated for 30 mins followed by IL-1beta addition measured after 16 to 20 hrs by HTRF method
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 535.35, ALogP 7.6, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MLQJIASFGMOPPF-HGVOXRFESA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1615.94
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4cccc(C(=O)OC)c4)c3c2)cnc1OC
InChIKey: KPFSIXJFIXKKJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate by ELISA
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 493.55, ALogP 3.99, HBA 9, HBD 2, PSA 132.4, QED 0.35
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(-c3ccc(O)cc3)ccc(CO)c21
InChIKey: WPQUIEAOMUTJEF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 87770 nM (pChEMBL 4.059999942779541)
Descriptors: MW 440.45, ALogP 4.43, HBA 6, HBD 4, PSA 107.22, QED 0.35
Compound (SMILES): CCOC(=O)N1CCc2c(c3cc(OC)ccc3n2CC(=O)O)C1
InChIKey: DCDAZZGJAFXXQQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Wistar rat kidney assessed as reduction in NADPH consumption preincubated for 1 min followed by substrate addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 2.25, HBA 5, HBD 1, PSA 81, QED 0.93
Compound (SMILES): C[C@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
InChIKey: WOMKDMUZNBFXKG-BIMULSAOSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human KRS expressed in Escherichia coli BL21 using tRNA(Lys) as substrate after 1 hr in presence of L-lysine by AMP-GLO assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.33, ALogP 2.53, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CCC3)cc2)CC1
InChIKey: LBJVHFGCDAFOQT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.58, ALogP 3.7, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc(-c5ccccc5)cs4)nc(N4CCOCC4)nc32)c1
InChIKey: NGENZFMHWPMDAY-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP 4.53, HBA 9, HBD 1, PSA 80.99, QED 0.38
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)n2Cc2ccccc2)cc1
InChIKey: OKGZLDYWGQJCLM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B using OMFP as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 463.99, ALogP 5.55, HBA 6, HBD 0, PSA 57.01, QED 0.24
Compound (SMILES): Cl.Cl.FCCOc1ccc(CCN2CCN(CCc3ccccc3Cl)CC2)cc1
InChIKey: ABOPZMLMKHNRNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 390.93, ALogP 4.09, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccccn1
InChIKey: GETPGIISNJJXHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCCN2CCCCC2)C1=O
InChIKey: APIABORIIIFDEJ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.47, ALogP 3.62, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=S)(S)OP(=O)(O)OP(=O)(O)OP(=S)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: UTUFCAJTNYBDPL-NCOIDOBVSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using pNP-TMP as substrate preincubated for 3 mins followed by substrate addition measured after 15 mins
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 854.58, ALogP -2.08, HBA 21, HBD 10, PSA 329.85, QED 0.07
Compound (SMILES): Cl.NCCc1ccc(-c2ccccc2F)cc1
InChIKey: BANBUYPDZDTYCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.27, ALogP 2.99, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): O=C(Nc1ccc2nc(S)sc2c1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: YKSFHOARMIOALP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D by ELISA
Measurement: IC50 = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 422.48, ALogP 5.23, HBA 6, HBD 2, PSA 60.45, QED 0.51
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIKey: AAMMWJACZPQZNL-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.46, ALogP 3.3, HBA 7, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccc(OCC(O)CO)cc4C)c3c2)cc1
InChIKey: GHHBLQRICGZMLQ-UXMRNZNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 554.67, ALogP 5.05, HBA 8, HBD 3, PSA 113.38, QED 0.2
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCCCNC(=O)Oc2cccc(-c3ccccc3)c2)c1
InChIKey: JZRWOLAQYNZKJE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human MT2 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 531.7, ALogP 6.43, HBA 5, HBD 2, PSA 79.9, QED 0.21
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(C(=O)NO)c1)Nc1ccccc1
InChIKey: DJCQQPHNNSVEMJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.37, ALogP 0.72, HBA 5, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIKey: LZOXZIGBRAVWHE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 427.41, ALogP 4.24, HBA 5, HBD 0, PSA 74.81, QED 0.49
Compound (SMILES): CC(C)[C@H](CO)NC(=O)N[C@H]1CC[C@@H](Nc2nc(N[C@H](C)CO)nc3ncc(-c4cccc(F)c4)cc23)CC1
InChIKey: ANLJZCVOUOBBGN-INYSMAPRSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 539.66, ALogP 3.66, HBA 8, HBD 6, PSA 144.32, QED 0.23
Compound (SMILES): O=C1Nc2ccc(F)cc2C1=NN1CCCCC1
InChIKey: RCCHQLIHHROELR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.27, ALogP 1.97, HBA 3, HBD 1, PSA 44.7, QED 0.82
Compound (SMILES): CC1=C(CC(=O)NCCCCOc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: BEMLJBASQWGZER-WPWMEQJKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 582.72, ALogP 4.9, HBA 5, HBD 2, PSA 121.55, QED 0.25
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCCC2C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)cc1
InChIKey: NEWWFBLJKAZYBA-HFNKOYETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1633.03
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(C)cc2c1=O
InChIKey: XJMNPBHPWJVLLJ-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 380.45, ALogP 3.86, HBA 6, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: HAXLRMASZJYHKJ-CRTGRDDASA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1503.84
Compound (SMILES): CC(=O)N1c2ccc(-c3cc[nH]c3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: NGBVNAZGPQQGHB-SCLBCKFNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human BRD2 bromodomain 2 (342 to 460 residues) using biotin labeled peptide substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 355.44, ALogP 4, HBA 3, HBD 2, PSA 74.43, QED 0.87
Compound (SMILES): COc1ccccc1NC(=[Se])NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: LPKQBPKULCOWBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 765.9 nM (pChEMBL 6.119999885559082)
Descriptors: MW 412.37
Compound (SMILES): O=C(CN(Cc1ccc(Cl)cc1)Cc1cccc(C(=O)O)c1)NO
InChIKey: OZZSCXIAQMPWEF-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 348.79, ALogP 2.55, HBA 4, HBD 3, PSA 89.87, QED 0.53
Compound (SMILES): [2H]C([2H])(O)c1ccc(C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
InChIKey: DJHBXXYGFAJRGL-CVWTWWASSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human GST-tagged MAP3K14 autophosphorylation after 1 hr by Alpha screen assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 401.47, ALogP 3.24, HBA 7, HBD 4, PSA 114.09, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5ccc(Br)cc5)C3O4)cc2)cc(OC)c1
InChIKey: JEGRIHNFSNPSSR-ONEGZZNKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 661.57, ALogP 7.2, HBA 7, HBD 1, PSA 91.29, QED 0.15
Compound (SMILES): Cc1cccc(C)c1-c1ccc2c(c1)CC(=O)N2
InChIKey: ZKAVBWHGBZBUAU-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.3, ALogP 3.47, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Nc1c2c(nc3cc(Br)ccc13)CCC(C(=O)NCCCc1ccccc1)C2
InChIKey: MKXGHWZEYYSQRA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 438.37, ALogP 4.43, HBA 3, HBD 2, PSA 68.01, QED 0.58
Compound (SMILES): O=c1c2ccc(Cn3ccnc3)cc2oc2cc(Oc3ccccc3)ccc12
InChIKey: NXONZYGKHOEADF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 368.39, ALogP 4.98, HBA 5, HBD 0, PSA 57.26, QED 0.42
Compound (SMILES): Cc1cccc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)C2)c1
InChIKey: OUEYGLPUUWNHEZ-MIWRREBKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 525.64, ALogP 3.9, HBA 5, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)c1
InChIKey: GPVQCLNAYXPBGF-YPKPFQOOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 273.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 400.44, ALogP 1.55, HBA 6, HBD 3, PSA 130.72, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N5CCCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: KZEXEUUUKZMMBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 495.64, ALogP 4.65, HBA 9, HBD 2, PSA 85.34, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)nc1
InChIKey: DOMTXIQCMFODRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 391.38, ALogP 4.12, HBA 5, HBD 1, PSA 80.66, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2cc(C(=N)N)ccc12
InChIKey: FVOAURGQNYSTPO-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris pre-incubated for 10 mins before Boc-ValProArg-AMC substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.52, ALogP 3.29, HBA 6, HBD 4, PSA 138.88, QED 0.19
Compound (SMILES): O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@@H](CO)c1ccccc1
InChIKey: MWUVKGXBEJSWSJ-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.01, ALogP 3.19, HBA 7, HBD 3, PSA 116.68, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
InChIKey: OZJNDXCQXPPNTP-CNSBNWOLSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Zaire ebolavirus (strain Mayinga-76) (ZEBOV) (Zaire Ebola virus)
UniProt: Q05320
Assay: Inhibition of Ebola virus Sudan envelope glycoprotein-mediated cell entry in human HuH7 cells treated with 30 mins pre-treated pseudovirus/compopund mixture and measured after 72 hrs by luciferase reporter assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 4841.89
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3ccccn3)CC2)cc1
InChIKey: HPTPMNWVCYHBAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
InChIKey: YDPMMWAOCCOULO-JBRSBNLGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of fluorescently labelled histone H3.3 from truncated Nluc-ATAD2 (unknown origin) by cell-based NanoBRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 527.62, ALogP 4.21, HBA 7, HBD 3, PSA 101.16, QED 0.42
Compound (SMILES): CCOc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1
InChIKey: HICKUASMUMDUCU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as induction of cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 353.41, ALogP 2.05, HBA 7, HBD 2, PSA 138.81, QED 0.76
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)c(OC)n1
InChIKey: GYTXWTOJZQGKDP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA using Z-Gly-Gly-Arg-AMC as substrate measured for 15 mins by fluorometric assay
Measurement: Ki = 3293 nM (pChEMBL 5.480000019073486)
Descriptors: MW 415.46, ALogP 0.54, HBA 10, HBD 4, PSA 178.25, QED 0.4
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cc[nH]c(=O)c4)s3)nc3ccccc31)C2
InChIKey: KBEOUCGXJVQSTA-TULSRQJMSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 499.6, ALogP 4.45, HBA 6, HBD 2, PSA 100.09, QED 0.4
Compound (SMILES): CCN1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: GFLCRXKWOHZFJM-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Per2 Assay: Compounds were screened by using a high-throughput circadian assay system as previously described in Zhang, E. E. et al. Cell, 2009, 139, 199-210. In brief, stable U20S reporter cells harboring Per2-dLuc were plated at a density of 30,000 cells/well in Corning 96-well, solid white, flat bottom, TC-treated microplates (Corning), and incubated for 48 hours at 37° C. in the presence of 5% CO2 in a medium of Dulbecco's Modified Eagle Medium (DMEM) supplemented with 10% fetal bovine serum (FBS) and penicillin (100 units/mL)-streptomycin (100 μg/mL). Compounds of formula I are solubilized in dimethylsulfoxide (DMSO), typically at a concentration of 2 mg/mL. DMSO stocks are then serially diluted in DMSO, typically diluting 3-fold for each dilution step. Following the 48 h period, cell culture medium is removed from plated cells and cells are synchronized with 200 μL/well of complete cell culture medium (described above), supplemented with 5 μM forskolin (Tocris) and 1 mM beetle luciferin (Promega). Immediately following synchronization, 1 μL of compound dilution is added to each well. Plates are sealed, shaken briefly, and gene expression was monitored by measuring luminescence (Tecan Infinite M200 or Tecan Infinite M200 Pro) continuously for a minimum of 3 days at 35° C. Raw luminescence data (counts) are first analyzed using Multicycle software (Actimetrics, Inc.) to determine the amplitude (amp), period, and phase (phz) for each compound concentration. The period length for control wells (i.e. no compound, DMSO only) should be 26-30 h. Amp data are then plotted against the logarithm compound concentration (M) and analyzed by nonlinear regression analysis to determine the EC50.
Measurement: EC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.43, ALogP 3.58, HBA 3, HBD 1, PSA 48.71, QED 0.73
Compound (SMILES): Cl.Cl.c1ccc([C@@H]2C[C@H]2NC2CCNCC2)cc1
InChIKey: PJFZOGMSPBHPNS-WICJZZOFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Affinity Biochemical interaction (Enzyme inhibition assay) EUB0000213bCl KDM1A/LSD1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 216.33, ALogP 1.88, HBA 2, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): NC(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: VMLIYGXQMYHXEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.26, ALogP 3.38, HBA 2, HBD 1, PSA 52.32, QED 0.94
Compound (SMILES): CN1C(=O)/C(=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c2cc(Br)ccc21
InChIKey: RPJQBXZFLFBAKN-PFONDFGASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 493.36, ALogP 2.33, HBA 6, HBD 2, PSA 121.93, QED 0.62
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CN(C(=O)OC(C)(C)C)C2
InChIKey: SBLBZIGASSBPMO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 461.99, ALogP 4.89, HBA 5, HBD 1, PSA 72.8, QED 0.66
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cc2cccc(OC)c2o1)[C@@H](CC)N(O)C=O
InChIKey: CXJYUNWTZNVKKT-IAGOWNOFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 3.07, HBA 6, HBD 3, PSA 121.11, QED 0.15
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3)c3cccn3n2)n1
InChIKey: BYPWTZRGWLOOAC-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 302.34, ALogP 3.24, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(/C=C/c4cc(O)cc(O)c4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: IFKLILVYZPBUHN-SNAWJCMRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 284.14 nM (pChEMBL 6.550000190734863)
Descriptors: MW 568.65, ALogP 6.14, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2C(N)=O)CC1C1CC1
InChIKey: YIKCNPGQMRCYOE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.43, ALogP 2.94, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1coc2ccccc2c1=O
InChIKey: CVLFPXGWUQAEEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Non-competitive inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by fluorimetric horseradish peroxidase-Amplex Red-coupled assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1
InChIKey: UWTRKIJAGTTXNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.54, ALogP 3.39, HBA 8, HBD 2, PSA 113.16, QED 0.5
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3)[C@@H]1CC2
InChIKey: HCNWQGQYWVUTRG-PEWUYPRLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 602.8, ALogP 6.43, HBA 4, HBD 3, PSA 112.57, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H](CC5CC5)CN5CCOCC5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: YJYPFYGAEPVRSO-DHUJRADRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 892.51, ALogP 7.45, HBA 10, HBD 2, PSA 128.36, QED 0.17
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1
InChIKey: KGXBCWANASZZQG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length His-tagged human Aurora B expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 535.61, ALogP 5.49, HBA 7, HBD 3, PSA 119.56, QED 0.3