lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(CCN6CCOCC6)cc5)CC4)cn3)nccc12
InChIKey: NLYFSJWBMSCWSU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 513.65, ALogP 2.8, HBA 8, HBD 1, PSA 92.17, QED 0.39
Compound (SMILES): CC(C)Cc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1
InChIKey: CZPMXORQGHUMKF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.5, ALogP 3.73, HBA 4, HBD 1, PSA 68.17, QED 0.73
Compound (SMILES): CCNC(=O)[C@H]1CC[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: BNBNRRZULRWOQK-GIKUPPRISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex H3 receptor measured after 30 mins by scintillation counter method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.68, ALogP 5.55, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccc(C)cc1)CCC2
InChIKey: CMIPTRNHBKCQEM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.5, ALogP 3.68, HBA 5, HBD 1, PSA 78.13, QED 0.86
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: AHSRRWSBOAOEPQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by luciferase reporter assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 416.45, ALogP 1.95, HBA 9, HBD 3, PSA 118.24, QED 0.44
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1
InChIKey: GKEVLRUIWRFAPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.99, ALogP 3.85, HBA 4, HBD 2, PSA 89.26, QED 0.47
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: ZYCIVYQASFLEGG-GCTQOAMUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1795.12
Compound (SMILES): NC(=O)CNC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: MCLLJPAMZQZBCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.42, ALogP 0.6, HBA 6, HBD 4, PSA 145.13, QED 0.47
Compound (SMILES): O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C6CC6)no5)cc4[nH]3)c2)CC1
InChIKey: NLHGPDUHURNAHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 526.52, ALogP 4.23, HBA 8, HBD 2, PSA 116.07, QED 0.37
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3c(Cl)cc(N(C)CCO)cc23)CC1
InChIKey: ANBQSYOMPVETOT-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 467.01, ALogP 4.98, HBA 6, HBD 1, PSA 61.72, QED 0.53
Compound (SMILES): CC(C)Oc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: XUMKYAVJJZYABR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) transfected in HEK293/TREx cells assessed as reduction of rise in intracellular Ca2+ concentration after 60 to 80 mins by Fluo4 cell-based fluorescence assay
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 400.45, ALogP 2.6, HBA 6, HBD 1, PSA 73.46, QED 0.66
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C(C)C2CCOCC2)cn(C)c1=O
InChIKey: VWXSUJYWCXZAIC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.45, ALogP 3.7, HBA 5, HBD 0, PSA 49.05, QED 0.72
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CC(=O)O)c1cc(F)cc(F)c13)[nH]c2=O
InChIKey: MFDYBTCPKCGNLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 459.45, ALogP 1.4, HBA 6, HBD 2, PSA 109.84, QED 0.71
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(OCC(=O)O)cc(F)c13)[nH]c2=O
InChIKey: VYEHWPWLVNLHOH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 471.49, ALogP 1.27, HBA 7, HBD 2, PSA 119.07, QED 0.68
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1
InChIKey: YQOZDAYFNOUKMV-MJTWZYIFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 862.94, ALogP 7.44, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): O=C(/C=C/C=C/C(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: HJXUJENNGOAAKE-ZPUQHVIOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 404
Compound (SMILES): O=C(CSc1ccncc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12
InChIKey: IOFHZPVEQXTSQW-BXUZGUMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP -0.1, HBA 7, HBD 3, PSA 119.83, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCn3cnnn3)c2)[nH]1
InChIKey: BUQGASOBUGNCMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.4, ALogP 2.6, HBA 7, HBD 2, PSA 114.27, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JBUSJKVRBFJLFQ-RWMOONHHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1633.86
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5F)CC4)cc3)[nH]c2c1=O
InChIKey: ICAMOHUUQRITEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.57, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCN(Cc1ccccc1F)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: HDQAEEBRPKEDNV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 3123.2 nM (pChEMBL 5.5)
Descriptors: MW 360.43, ALogP 4.98, HBA 2, HBD 0, PSA 25.24, QED 0.49
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: WLZJPWTZSKWVGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.87, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): FCCOc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2
InChIKey: PJGARBUOELYXKL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.46, ALogP 4.41, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1N(C)C
InChIKey: JLMRILAJMOVXGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 456.55, ALogP 3.75, HBA 7, HBD 2, PSA 98.3, QED 0.46
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): Cc1nccc(Nc2cc(N[C@@H]3CCN(c4ccc(C#N)cn4)C[C@@H]3F)c(C(N)=O)cn2)n1
InChIKey: MINAXHKBUIPUJE-DLBZAZTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 447.48, ALogP 2.32, HBA 9, HBD 3, PSA 145.74, QED 0.52
Compound (SMILES): CCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: DZZGACNQSXBONZ-SANMLTNESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human N-terminal His6-tagged/SUMO-fused SIRT2 (38 to 356 residues) expressed in Escherichia coli BL21 assessed as reduction in deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 6 mins by UV-HPLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 542.75, ALogP 5.62, HBA 5, HBD 5, PSA 111.72, QED 0.13
Compound (SMILES): COc1ccccc1-c1c2n(c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(F)cc45)C3)c1=O)CCCC2
InChIKey: UTIVZIPVLJDFEB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 544.67, ALogP 5.3, HBA 6, HBD 1, PSA 72.26, QED 0.31
Compound (SMILES): CCCN(CCCCCc1cc(O)ccc1O)[C@H]1CCc2nc(N)sc2C1
InChIKey: KSDFLICEBJWAMA-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 389.57, ALogP 4.12, HBA 6, HBD 3, PSA 82.61, QED 0.44
Compound (SMILES): COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(C(=O)Nc4ccc(C)nc4C)cccc23)n1
InChIKey: HLERYFGMPLDBRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-labeled GEEPLYWSFPAKKK-NH2 peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.55, ALogP 4.68, HBA 8, HBD 3, PSA 122.64, QED 0.32
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccsc12
InChIKey: RGLATECFDUVBGN-CLBAZBJRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCCO
InChIKey: DGMADNJBABYWES-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.58, ALogP 5.3, HBA 6, HBD 2, PSA 87.07, QED 0.48
Compound (SMILES): OCCOCCn1cc(CN(Cc2ccccc2)Cc2cn(CCOCCO)nn2)nn1
InChIKey: AQYCKYGKVITBNQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 0.09, HBA 11, HBD 2, PSA 123.58, QED 0.3
Compound (SMILES): O=c1cc(-c2ccccn2)oc2c1ccc1ccccc12
InChIKey: WMXPPYCXWKJFOU-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)CCOC3)cc1NS(C)(=O)=O
InChIKey: CEZPDVYYTANHKN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.66, ALogP 3.06, HBA 8, HBD 2, PSA 110.22, QED 0.52
Compound (SMILES): COc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: SXCAASBRTBWENF-MHZLTWQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human full length RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 628.02, ALogP 6.41, HBA 7, HBD 1, PSA 76.3, QED 0.25
Compound (SMILES): CC(C)N1C(=O)COc2ccc(-c3cnc4ccccc4c3)cc21
InChIKey: JZTCMZPZGQEVDD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 4.04, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccn1
InChIKey: VGHPVFACBOTLQP-AHWVRZQESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.63, ALogP 4.1, HBA 6, HBD 4, PSA 139.2, QED 0.2
Compound (SMILES): CN(C)C(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
InChIKey: BPWVZBNXFFHGMY-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.49, ALogP 4.63, HBA 6, HBD 1, PSA 75.94, QED 0.46
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCNCC5)cc4)n[nH]c3n2)c1Cl
InChIKey: DIWQOKGQGDKTJJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzyme Kinase Activity Assay: The enzyme reaction substrate Poly(Glu,Tyr) 4:1 was diluted with PBS without potassium ion (10 mM sodium phosphate buffer, 150 mM NaCl, pH7.2-7.4) to 20 μg/mL, 125 μL/well to coat the enzyme plate, and reacted at 37° C. for 12-16 hours. After the liquid was removed from the wells, the plate was washed three times with 200 μL/well of T-PBS (PBS containing 0.1% Tween-20) for 5 minutes each. The enzyme plate was dried in a 37° C. oven for 1-2 hours.50 μL of the ATP solution diluted with the reaction buffer (50 mM HEPES pH 7.4, 50 mM MgCl2, 0.5 mM MnCl2, 0.2 mM Na3VO4, 1 mM DTT) was added into each well at a 5 μM final concentration. The compounds were diluted to the appropriate concentration in DMSO, 1 μL/well or containing the corresponding concentrations of DMSO (negative control wells). The reaction was initiated by addition of each kinase domain recombinant protein diluted with 49 μL of reaction buffer. Two control wells without ATP were set in each experiment. The reaction mixtures were placed on a shaker (100 rpm) to react at 37° C. for 1 hour. The plates were washed with T-PBS for three times. 100 μL/well of the primary antibody PY99 dilution was added, and reacted on a shaker (100 rpm) at 37° C. for 0.5 hour. The plates were washed with T-PBS for three times. 100 μL/well of the secondary anti-horseradish peroxidase-labeled goat anti-mouse IgG dilution was added, and reacted on a shaker at 37° C. for 0.5 hour. The plates were washed with T-PBS for three times. 100 μL/well of 2 mg/mL OPD developing solution (diluted with 0.1M citric acid-sodium citrate buffer containing 0.03% H2O2 (pH=5.4)), and reacted in dark for 1-10 minutes at 25° C. (Ultrasound is needed in OPD dissolution, and the developing solution should be prepared on the site). The reaction was quenched with 50 μL/well of 2M H2SO4, and read out at 490 nm using a tunable microplate microplate reader SPECTRA MAX 190.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 527.41, ALogP 4.61, HBA 7, HBD 3, PSA 104.4, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(-c4ccccn4)ccc3F)o2)cc1
InChIKey: FXWUIEFJAFDYSH-UMSFTDKQSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 hr using [3H] lanosterol as substrate by HPLC analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 659.1, ALogP 8.43, HBA 7, HBD 1, PSA 98.73, QED 0.17
Compound (SMILES): CO[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@H]1Cc1ccc(Cl)cc1
InChIKey: JTOFILOVFYOIGD-HOTGVXAUSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 376.89, ALogP 1.95, HBA 6, HBD 2, PSA 83.3, QED 0.83
Compound (SMILES): CNC(=O)c1cc(Oc2cccc3nc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc23)ccn1
InChIKey: KXQLSPVERYRNCS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-RAF (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 515.88, ALogP 6.1, HBA 5, HBD 3, PSA 105.24, QED 0.3
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4cnccn4)c3)CC2)c(N)n1
InChIKey: DWMJVPYYXCZZRU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 348.41, ALogP 1.42, HBA 8, HBD 2, PSA 110.08, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(CN3CCSCC3)cc2n1
InChIKey: BPTHGUSAINBRHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.51, ALogP 3.75, HBA 5, HBD 1, PSA 59.22, QED 0.74
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: LKFURJIBLRSBHC-LPCSYZHESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 546.16, ALogP 6.69, HBA 4, HBD 4, PSA 95.83, QED 0.14
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIKey: ULESJOXPFUVABR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 539.73, ALogP 6.24, HBA 7, HBD 3, PSA 96.76, QED 0.21
Compound (SMILES): O=C(c1cccc(Nc2c(NC3C[C@@H]4CC[C@H]3C4)c(=O)c2=O)c1O)N1CCCC1
InChIKey: ZFEXFHOZIDYWSO-IMSGDLLMSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity at CXCR1 (unknown origin) stably expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in IL-8-induced intracellular calcium change incubated for 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 395.46, ALogP 2.57, HBA 6, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): Cc1ccc(F)c(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)n1
InChIKey: MVQQRESEQQSWDP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 424.51, ALogP 3.12, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CCCN(CCC)C(=O)[S-].[Na+]
InChIKey: VNUIAWXFZUYFRE-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 161.27, ALogP 2.16, HBA 1, HBD 1, PSA 20.31, QED 0.63
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccccc1F
InChIKey: ONXOTJRJQKYTIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 632.04, ALogP 5.64, HBA 8, HBD 1, PSA 105.9, QED 0.24
Compound (SMILES): CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCN([C@@H](CCC(N)=O)C(N)=O)C(=O)[C@@H]2C)C1=O
InChIKey: FMTAQWMOLHFOLT-VJANTYMQSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 CH1 domain (unknown origin) by tryptophan fluorescence spectroscopy analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.64, ALogP -0.57, HBA 6, HBD 3, PSA 159.14, QED 0.35
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OCCCN(C)C)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1
InChIKey: SYUXRGGHYDEZOV-NHCUHLMSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as increase in accumulation of GDP bound KRAS G12C mutant protein incubated for 6 hrs
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 517.68, ALogP 3.34, HBA 7, HBD 1, PSA 90.48, QED 0.36
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nnc(-c2cccc(F)c2)o1
InChIKey: DJMFDCAWHOECHU-UHFFFAOYSA-N
Target: Anoctamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQ90
Assay: Inhibition of YFP-fused ANO2 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.74, ALogP 4.42, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): CCCCc1ccc(C(=O)C2CCN(C(=O)c3ccc(F)c(O)c3)CC2)cc1
InChIKey: ZHQIHJFXLFNJRR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cell homogenates using [ethanolamine-1-3H]AEA as substrate after 15 mins by liquid scintillation spectroscopy
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 383.46, ALogP 4.61, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): Cc1[nH]cnc1CSCCNc1ccnc(NCC(C)(C)C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FMKZRIZNCGRGJA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.49, ALogP 3.31, HBA 6, HBD 3, PSA 78.52, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@@H]2CCOC2)cc(OC)c1OC
InChIKey: JOJVJYUHAXMDPF-ZLHKHBAESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 595.03, ALogP 6.01, HBA 9, HBD 2, PSA 113.06, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: RDZNGZAQRWVXQR-APKGMPDHSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 expressed in expressed in Pichia pastoris X-33 cells using KHLY-pNA as susbtrate measured every 15 secs for 10 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1626.8
Compound (SMILES): CCOc1ccc2[nH]cc(C3=CCN(Cc4ccc(OC)cc4)CC3)c2c1
InChIKey: QNKSLKGYJQJCTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 362.47, ALogP 4.86, HBA 3, HBD 1, PSA 37.49, QED 0.68
Compound (SMILES): Cc1cc(N(C)C)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: VPCGCEOCVJEURF-MRVPVSSYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.28, ALogP 1.87, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nc4c(N5CCC(O)CC5)nccn34)ccc2N1
InChIKey: SZQMMRIOKUZAEQ-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 443.48, ALogP 3.66, HBA 6, HBD 2, PSA 82.76, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(OCCCN2CCCC2)cc1)c1ccc(OCCCN2CCCC2)cc1O
InChIKey: IQPYZNCCRQXWJD-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 478.63, ALogP 5.02, HBA 6, HBD 1, PSA 62.24, QED 0.25
Compound (SMILES): O=c1cc(Nc2ccc(-c3ccccc3O)cc2)[nH]c(=O)n1O
InChIKey: AHXMHRUMMWVBGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 311.3, ALogP 1.89, HBA 6, HBD 4, PSA 107.35, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(N)c3nc(-c4ccccc4)sc3n2)c1
InChIKey: SGGUOPWXHFAGDQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 334.4, ALogP 4.01, HBA 6, HBD 1, PSA 73.92, QED 0.61
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BJWRURJYDNSRGJ-YJTWLHSUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1565.73
Compound (SMILES): O=C(O)C[C@@H]1C(=O)O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4ccccc4C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@H]1[C@H](O)C(=O)O3
InChIKey: BMIPCEAXHCNRNV-SBZOXHHDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 906.67, ALogP 0.88, HBA 23, HBD 10, PSA 386.4, QED 0.06
Compound (SMILES): c1ccc(-c2cnc[nH]2)c(OCCC2CCCCC2)c1
InChIKey: GJAYHLZXWRUTCL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 270.38, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: AICSJAMKKBBOCF-ZHACJKMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase2 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 406.51, ALogP 3.88, HBA 6, HBD 2, PSA 80.48, QED 0.5
Compound (SMILES): NCCOc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: JCSACTFCEWJZAC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 288.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.39, ALogP 1.47, HBA 8, HBD 2, PSA 113.46, QED 0.56
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c(F)c1
InChIKey: OEVHCFAPNLQUHQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.33, ALogP 6.49, HBA 3, HBD 2, PSA 64.35, QED 0.35
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccc(-n2nccn2)nc1
InChIKey: ZLCHFWUTPNJXCP-JXAWBTAJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.52, ALogP 5.62, HBA 7, HBD 1, PSA 94.82, QED 0.35
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c2c2c1OCCO2
InChIKey: FOFCTFMFMUVWOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Test of Small Molecule Compounds for Inhibiting the Activity of VEGFR-2 Kinase: 1. Dilution of the compound: a total of 12 concentrations were obtained using a 4-fold gradient dilution from the highest concentration of 10000 nM (the maximum final concentration of the drug used in this experiment is 10000 nM, and the minimum final concentration is 0.002384 nM),2. 2.5 μl of the gradient-diluted compounds was taken with a transfer pipette to a 384-well plate,3. Addition of enzyme: 5 μl of 2×VEGFR-2 kinase was taken with a transfer pipette to the corresponding reaction well of the 384-well plate, which was mixed and pre-reacted at room temperature for 30 min,4. 2.5 μl of 4× substrate/ATP Mix was taken with a transfer pipette to the corresponding reaction well of the 384-well plate,5. Negative control: 2.5 μl/well 4× substrate/ATP Mix and 7.5 μl 1× Kinase Assay Buffer were added to the wells of the 384-well plate,Positive control: 2.5 μl/well 4× substrate/ATP Mix, 2.5 μl/well 1× Kinase Assay Buffer containing 4% DMSO, and 5 μl/well 2×VEGFR-2 solution were added to the 384-well plate. The final concentration of DMSO in the reaction system is 4%,6. The mixture was mixed well and then centrifuged and reacted at room temperature in dark for 60 min,7. Termination of the enzymatic reaction: 5 μl of 4× Stop solution was taken with a transfer pipette to the wells of the 384-well plate, mixed and then centrifuged, and reacted at room temperature for 5 min,8. Development of the reaction: 5 μl of 4× Detection Mix was taken with a transfer pipette to the wells of the 384-well plate for color development, and the mixture was mixed and then centrifuged and reacted at room temperature for 60 min,9. The 384-well plate was placed into the Envision plate reader and the signal was detected using the appropriate program,10. Analysis and processing of the raw data:The drug concentrations and the corresponding inhibition rates were input into GraphPad Prism5 for calculation, and the inhibition rate of the compound was calculated as follows: inhibition rate (%)=[1−(experimental well reading value−negative control well reading value)/(positive control well reading value−negative control well reading value)]×100%. Processing with GraphPad Prism5 software yielded the corresponding IC50 value (the concentration of the compound at which 50% of the highest inhibition of the enzyme is achieved).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 530.43, ALogP 6, HBA 7, HBD 2, PSA 103.83, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(Cl)cn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: GYRNINPQHAOGRL-YRWRXJCHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.91, ALogP 0.42, HBA 12, HBD 3, PSA 181.36, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccccc13)N(C=O)CC2
InChIKey: KJLYODHJNMBXRK-IBGZPJMESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.42, ALogP 3.48, HBA 3, HBD 1, PSA 54.56, QED 0.72
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(OC)cc(-c2cnc3cnccn23)c1
InChIKey: DXOYCYZZJKPEAW-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 516.52, ALogP 6.91, HBA 5, HBD 1, PSA 68.52, QED 0.27
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCC(NS(N)(=O)=O)CC3)cc2)n1
InChIKey: SQOQYMKPALKSCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 507.62, ALogP 3.26, HBA 8, HBD 3, PSA 146.26, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)s1
InChIKey: ZSIBIRQMYIOKDI-RULNCXCMSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 337.42, ALogP -0.8, HBA 7, HBD 4, PSA 116.09, QED 0.57
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2cccs2)n1
InChIKey: ISAIPOHALNOQES-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.48, ALogP 2.48, HBA 10, HBD 0, PSA 93.17, QED 0.29
Compound (SMILES): CCCCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: OWTFSGLQJCWBNH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin)-mediated cell migration in human MDA-MB-231 cells assessed as reduction in cell motility after 3 hrs by Diff-Quick staining based microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 343.86, ALogP 4.71, HBA 4, HBD 0, PSA 39.3, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)(C)S)C(C)C
InChIKey: SIJXEUJLZYJXSB-RDTUIISUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1786.07
Compound (SMILES): N#Cc1ccccc1Cn1cc(CNC2=C(Cl)C(=O)c3cccnc3C2=O)nn1
InChIKey: CTGWNRFIOQUHLP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant human Cdc25B using OMFP as substrate preincubated for 5 to 8 mins and measured every 5 mins 60 mins by fluorescence based assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.82, ALogP 2.21, HBA 8, HBD 1, PSA 113.56, QED 0.69
Compound (SMILES): CN(C)c1ccc(C2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)cc1
InChIKey: VUMRWFALWQYISY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 457.6, ALogP 3.37, HBA 6, HBD 0, PSA 70.16, QED 0.7