lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCNC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: CMBYZABOYISXFV-CHQNGUEUSA-N
Target: NAD-dependent protein deacetylase sirtuin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRC8
Assay: Inhibition of tRNA-activated deacetylation activity of recombinant human full length N-terminal His6-tagged SIRT7 expressed in Escherichia coli using H2N-GGKAPR-[Nepsilon-acetyl-lysine]-QLATKA-CONH2 as substrate measured after 30 mins by HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 836.09, ALogP 0.49, HBA 9, HBD 11, PSA 308.69, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CC=CCC[C@@H](C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: NNXLBEKAUDEXOO-YFWIYJFLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at GFP10 tagged human APJ receptor expressed in HEK293 cells harboring Rluc2-Galphai1/GFP10-Ggamma/Gbeta1 after 5 mins by BRET assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 1287.57
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1ncn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.Cl.Cl
InChIKey: GRFBPSQUHXGFOO-VQRJTFEDSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated human coagulation factor IX using 7-amino-4-methylcoumarin as substrate by spectrofluorimetry
Measurement: Ki > 27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 605.07, ALogP 6.44, HBA 7, HBD 3, PSA 127.24, QED 0.25
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: FZKOOFUVRBCBBS-UHFFFAOYSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.48, ALogP 3.74, HBA 8, HBD 2, PSA 99, QED 0.44
Compound (SMILES): Cn1c(Nc2ccc(-c3ccc(C#N)cc3)cc2)cc(=O)n(O)c1=O
InChIKey: SCUFBHSLGMPHLA-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 RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 2, PSA 100.05, QED 0.71
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2ncnc2C(N)=N1
InChIKey: JFCUNFPTQJPQES-IBGZPJMESA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 390.38, ALogP 1.57, HBA 8, HBD 2, PSA 134.87, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)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(=O)N2
InChIKey: WXJMNOKWJJRHJY-KZAUDZKBSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1623.85
Compound (SMILES): O=C(NC(CCCCCSSCCO)C(=O)Nc1cccc2cccnc12)OCc1ccccc1
InChIKey: OMEMORTXMDILLA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.69, ALogP 5.4, HBA 7, HBD 3, PSA 100.55, QED 0.2
Compound (SMILES): Nc1nc2[nH]c(C3CCCC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
InChIKey: SSYDLAOTEQIPAM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 343.82, ALogP 2.9, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): Cc1ccc2[nH]cc(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1
InChIKey: ITDSKRBULWCGTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.43, ALogP 4.77, HBA 3, HBD 3, PSA 61.19, QED 0.44
Compound (SMILES): Fc1cccc2c1C1=NCCN1C(=S)S2
InChIKey: JUBLKPGWZRDUPQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.31, ALogP 2.28, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)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(=O)N2
InChIKey: QAIHOBDHHLOTET-ROBVYAHVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1666.91
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: IPUKOWSQRNYJJD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.63, ALogP 4.46, HBA 7, HBD 0, PSA 59.31, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNc1ccccc1
InChIKey: RMNSKKUFRXPOEG-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.4, ALogP 3.88, HBA 3, HBD 3, PSA 67.15, QED 0.51
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: CNFBVUCODRZQOP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 486.5, ALogP 6.9, HBA 4, HBD 1, PSA 59.29, QED 0.29
Compound (SMILES): CC(/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Cc1ccc(C(C)C)cc1
InChIKey: AIOSZHDLBCMUEO-FXDAFLNFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine receptor A2A expressed in HEK293 cells assessed as cAMP accumulation incubated for 30 mins by Eu-cAMP tracer-based Envision plate reader analysis
Measurement: EC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 469.55, ALogP 1.42, HBA 11, HBD 5, PSA 163.93, QED 0.24
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)NC[C@@H]3C[C@@H](SC(c4ccccc4)(c4ccccc4)c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1
InChIKey: XSCZRVUQXBBTRO-MKNPRXRUSA-N
Target: 85/88 kDa calcium-independent phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60733
Assay: Inhibition of human recombinant calcium-independent PLA2 using PAPE as substrate assessed as assessed as reduction in free AA formation after 30 mins in presence of equal molar mixture of PAPA/PAPC/PAPE/PAPG/PAPS/PLPC by HPLC-MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 849.98, ALogP 9.26, HBA 7, HBD 2, PSA 112.65, QED 0.07
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(N)=S)C5)ncc3F)cc2n1C(C)C
InChIKey: DKTHMZUTCUNQAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 551.67, ALogP 4.33, HBA 8, HBD 2, PSA 101.02, QED 0.33
Compound (SMILES): CNCCNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: YMHUMUWJNIVIFZ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in Hi5 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 484.54, ALogP 3.41, HBA 8, HBD 4, PSA 141.64, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)SN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WULNGTQLUMPOHE-QHLIUQDXSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 3634.22
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NCc3ccc(F)cc3)n(-c3ccccc3)n2)cc1C
InChIKey: WNBCWNUHZQIEPY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 7 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 516.64, ALogP 5.59, HBA 5, HBD 2, PSA 76.02, QED 0.3
Compound (SMILES): Cc1c(C#Cc2cnc3cnc(-c4ccc(N)cc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(-c2ccccc2)c1
InChIKey: ZNNDCLZKVULOKL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of recombinant human His-tagged TrkC cytoplasmic domain (510 to 825 residues) expressed in baculovirus using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 6.52 nM (pChEMBL 8.1899995803833)
Descriptors: MW 631.78, ALogP 6.35, HBA 7, HBD 2, PSA 91.79, QED 0.16
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(Cl)cc1
InChIKey: RJZGMGAAMZVUBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): O=C1N(c2ccccc2)CC2(CCN(CCc3ccccc3)CC2)OC12CC2
InChIKey: ZCMSPFVAMUOJIK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.5, ALogP 3.66, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)CC1=O)c1nc-2c[nH]1
InChIKey: YMEHWISYYMKMFO-WOMRJYOTSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated human coagulation factor 9
Measurement: Ki > 27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 548.04, ALogP 6.03, HBA 5, HBD 3, PSA 116.42, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccccc32)cc1
InChIKey: MKMZJKFJHZVYQT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 expressed in baculovirus expression system using fluorogenic Arg-His-Lys(Ac)-Lys(Ac) as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 348.43, ALogP 4.61, HBA 4, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): CN1CCN(CCOc2cc3ncnc(Nc4c(Cl)ccc5c4OCO5)c3cc2OC2CCOCC2)CC1
InChIKey: XKSFRXVKOXYUJX-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluorescence polarization immuno assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIKey: ZTABGVCSNBOTNS-JZYARHMISA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.58, ALogP 4.88, HBA 4, HBD 2, PSA 46.94, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCOc1ccc(C(C)=O)c(O)c1)CC2
InChIKey: UGTOHDDXGFCAEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 3.44, HBA 6, HBD 1, PSA 68.23, QED 0.55
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: ZGIKRQIWUKJPFY-GFCCVEGCSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 2655 nM (pChEMBL 5.579999923706055)
Descriptors: MW 420.44, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.8
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c(=O)c43)c2)[nH]1)C(C)C
InChIKey: DUOQYSIUCQOGJM-XAHXWSECSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2b assessed as decrease in viral replication
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 830.94, ALogP 6.97, HBA 10, HBD 4, PSA 204.85, QED 0.08
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(O)(c2ccccc2)CC1
InChIKey: OLZGJBDEKZPDQO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.53, ALogP 2.4, HBA 6, HBD 1, PSA 87.15, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NAWDZLCHPHJGNY-SRAXFJQUSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of Eu-INSL5 from human RXFP4 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 2387.83
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2CC(O)CC3)CC1
InChIKey: ZHNPAVPMIUGHIS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from full length human MOR expressed in chem5 cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 580.7, ALogP 6.02, HBA 4, HBD 3, PSA 67.84, QED 0.32
Compound (SMILES): Fc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1
InChIKey: TZWVPYLQJDFQHL-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR transfected in human SH-SY5Y cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 660.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): O=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: ILHMXWRSMGUCKC-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 432.88, ALogP 3.15, HBA 8, HBD 1, PSA 97, QED 0.47
Compound (SMILES): COc1ccc(N[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)cc1
InChIKey: LZZVVBWVAFTDIA-ICBNADEASA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity at recombinant human N-terminal Galectin 9 expressed in Escherichia coli BL21 incubated for 5 mins by fluorescence anisotropy assay
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 446.35, ALogP 3.01, HBA 7, HBD 4, PSA 91.18, QED 0.54
Compound (SMILES): Cc1ccc(C(ON)c2ccc(Cl)cc2)c(O)c1.Cl
InChIKey: DOWISSRARHSYBN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 263.72, ALogP 3.33, HBA 3, HBD 2, PSA 55.48, QED 0.84
Compound (SMILES): Cc1c(-c2n[nH]c(=S)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KSQJIDABRGZHPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 337.39, ALogP 0.67, HBA 7, HBD 3, PSA 135.34, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(F)cc2)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: QNPXHBMZSULUKK-OHSXHVKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 504.48, ALogP 5.4, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccccc3CN)ccc12.Cl.Cl
InChIKey: YWYOFTOARNUCCC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 263.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.93, QED 0.75
Compound (SMILES): Clc1ccc(-n2ccc(C(c3ccc(Cl)cc3Cl)n3ccnc3)c2)cc1
InChIKey: WYGZUDPMZOMYKX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 in presence of NADPH by luciferase reporter gene assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 402.71, ALogP 6.27, HBA 3, HBD 0, PSA 22.75, QED 0.39
Compound (SMILES): COc1cc(Nc2nc(NC3CCOCC3)c(C(C)C)nc2C(N)=O)ccc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: UXZXBEXWMWRJJG-WLHGVMLRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 483.62, ALogP 2.79, HBA 9, HBD 3, PSA 117.87, QED 0.52
Compound (SMILES): Nc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
InChIKey: CRTCKATZPLYUCW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 593.62, ALogP 2.52, HBA 10, HBD 2, PSA 156.11, QED 0.31
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: WVGDUQVQWLHVEA-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human LIMK2 in presence of 10 uM of ATP by radiometric analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 457.49, ALogP 4.13, HBA 6, HBD 2, PSA 100.88, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCCCC(=O)Nc1ccccc1N)C3
InChIKey: IRIBRSPWFARBPX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 506.63, ALogP 4.4, HBA 8, HBD 3, PSA 130.14, QED 0.24
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)sc2c1ccc1ccccc12
InChIKey: LBZBOWMAEGALTF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 295.8 nM (pChEMBL 6.53000020980835)
Descriptors: MW 322.82, ALogP 5.74, HBA 2, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC(C)(C)C)c(NC(=O)OCC)c1
InChIKey: PHUNLNCZCLKHCM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: Agonist activity at rat KCNQ2 expressed in CHOK1 cells by whole cell patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.5, ALogP 5.38, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(=O)Oc1c(Br)cc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: NXZVPWFCOOICMZ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.3, ALogP 4.05, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): O=c1cc(CC(O)CCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIKey: MELNHVXWRBLZRI-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.51, ALogP 3.6, HBA 6, HBD 1, PSA 69.81, QED 0.46
Compound (SMILES): COCCn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIKey: MYKYDAQNRIXEBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 1.78, HBA 10, HBD 0, PSA 112.26, QED 0.48
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@](C)(O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: CFWAEFQSQDLLPB-NWZJXHGHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 564.78, ALogP 3.51, HBA 9, HBD 4, PSA 122.88, QED 0.38
Compound (SMILES): CN(C)CCc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: VQBICUVJQVNKBH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 0.5 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.61, ALogP 3.03, HBA 7, HBD 1, PSA 82.94, QED 0.43
Compound (SMILES): CC1CCN(c2nc3ccccc3[nH]2)CC1
InChIKey: PUHHTJJRHYUBDJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Inhibition of mouse TRPC6 expressed in HEK293 cells co-expressing M5 receptor assessed as reduction in carbachol-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 215.3, ALogP 2.8, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(N5CCC(N6CCN(C)C(=O)[C@H]6C)CC5)cc4)CC3)nn12
InChIKey: YBLYKYGYRRDASU-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.67, ALogP 2.65, HBA 9, HBD 0, PSA 82.34, QED 0.51
Compound (SMILES): O=C(O)c1cc2cc(-c3ccccc3)ccc2cc1O
InChIKey: NNSQHMPMHZAEPG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 264.28, ALogP 3.91, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): c1ccc([C@H]([C@@H](c2ccccn2)N2CCCCC2)N2CCCCC2)nc1
InChIKey: QLTBRUVLRLFPSE-FGZHOGPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 350.51, ALogP 4.23, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): Cc1ccc(C)c2sc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12
InChIKey: XFZDQLMCBCSXIC-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 350.4, ALogP 4.93, HBA 5, HBD 1, PSA 76.22, QED 0.57
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1cnn(C)c1
InChIKey: CVGYDQPINMCHLG-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 1, PSA 83.18, QED 0.86
Compound (SMILES): [O-][S@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: WTQVZZYEGQKTRU-VGOFRKELSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild type human SERT expressed in HEK293 cells assessed as inhibition of [3H]-5HT reuptake preincubated for 5 mins followed by [3H]5HT addition and measured after 1 min by liquid scintillation counting analysis
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 392.34, ALogP 4.94, HBA 3, HBD 0, PSA 35.95, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: BGBDJEZSDQCTMR-LNJIMUOQSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Inhibition of Frizzled-7 in HEK293 cells expressing Wnt assessed as reduction in Wnt signaling by firefly luciferase reporter gene assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 3129.57
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: ZOPWVCIVTWGJQR-KVSWJAHQSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Activation of Bax in human SMMC7721 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.5, ALogP 2.38, HBA 8, HBD 2, PSA 97.19, QED 0.43
Compound (SMILES): COc1ccc(-c2coc3cc(OCCNc4c5c(nc6ccccc46)CCCC5)ccc3c2=O)cc1
InChIKey: YLNDHUJSURMTDP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse plasma BuChE using S-butyrylacetylthiocholine iodide as substrate measured after 30 mins by Ellman's method relative to control
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 492.58, ALogP 6.39, HBA 6, HBD 1, PSA 73.59, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2ccncc2)c2ccccc12)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: PBOMWAXGUWILGX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 451.46, ALogP 5.57, HBA 5, HBD 1, PSA 73.22, QED 0.38
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)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCOCC2)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: QEIGRMYWSXCKLS-NHCOXFDJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human natural killer cells assessed as reduction in IL23/IL18-induced IFNgamma production incubated for 20 to 24 hrs by ELISA
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 1676.83
Compound (SMILES): Cn1c(Nc2cccc(-c3ccc(C#N)cc3)c2)cc(=O)n(O)c1=O
InChIKey: ZTELEPNLOCMRSV-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 RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 2, PSA 100.05, QED 0.71
Compound (SMILES): CCn1c(=O)[nH]c2cccc(Oc3cc(C#N)cc(/C=C/C#N)c3)c21
InChIKey: OLFFFOMZWAMFQG-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 330.35, ALogP 3.55, HBA 5, HBD 1, PSA 94.6, QED 0.74
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: NVOTUSOAWRDABP-ZNFLLBLTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 706.55, ALogP -0.47, HBA 20, HBD 7, PSA 289.19, QED 0.1
Compound (SMILES): Clc1ccccc1CN1CCC(CNCc2cccc(-c3ccccc3)c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: ULDICFKROAUEGV-WLHGVMLRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.99, ALogP 6.01, HBA 2, HBD 1, PSA 15.27, QED 0.52
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccnc32)c(F)c1
InChIKey: FHJYLSPYBDKOQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.23, ALogP 5.4, HBA 4, HBD 1, PSA 72.19, QED 0.44
Compound (SMILES): COCCN1CCC(Nc2nccc(-c3cn[nH]c3C(C)C)n2)CC1
InChIKey: GRHFKIYSAMODSD-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed in sf9 insect cells assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.46, ALogP 2.51, HBA 6, HBD 2, PSA 78.96, QED 0.8
Compound (SMILES): Nc1ncc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: RNWIDHFRJFXZOI-DQXUBXGMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH cofactor addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 12.5 nM (pChEMBL 7.9029998779296875)
Descriptors: MW 469.47, ALogP 5.02, HBA 6, HBD 2, PSA 103.02, QED 0.54
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ncccc23)CC1
InChIKey: RTNNEMKUXXDIAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 561.65, ALogP 6.72, HBA 4, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccnc(NC6CC6)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: URUPFUYPXLMTMT-KPZWWZAWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 484.99, ALogP 2.28, HBA 9, HBD 3, PSA 126.98, QED 0.51
Compound (SMILES): Nc1nc2ccc(SCc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: MEVVEKKHDRENAE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.29, ALogP 5.48, HBA 4, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)ncnc21
InChIKey: NGHXZSXZJYSIMT-BGIGGGFGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoadenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 407.9, ALogP 2.06, HBA 8, HBD 3, PSA 105.32, QED 0.63
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIKey: BAIDCPWXWOTPHU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 434.52, ALogP 1.52, HBA 5, HBD 2, PSA 115.89, QED 0.66
Compound (SMILES): CCc1ccc2c3c1CCN(C)[C@@H]3Cc1ccc(OC)c(OC)c1-2
InChIKey: FTEACBHSVWHXQR-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 4.02, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: WDZXMBZCIHQEMM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 217.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.47, ALogP 4.85, HBA 3, HBD 0, PSA 34.47, QED 0.48
Compound (SMILES): Cc1cc(Nc2cccc(C)c2C)nc(SCC(=O)O)n1
InChIKey: NEDLCFOWBABENV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 303.39, ALogP 3.32, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(Nc1cnn(-c2ccccc2)c1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: OLFCQYWRYABVJP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 18520 nM (pChEMBL 4.730000019073486)
Descriptors: MW 452.92, ALogP 4.58, HBA 5, HBD 2, PSA 93.09, QED 0.45
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CNCCc2nc3ccccc3[nH]2)n1
InChIKey: KQGHSJOMPSJFPH-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1
InChIKey: REWCIBDKWWPGMH-ASKGCPBJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KBV cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 10 uM after 72 hrs by MTT assay (Rvb = 2.92 +/- 0.31 nM)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 606.84, ALogP 7.32, HBA 6, HBD 2, PSA 93.06, QED 0.19
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIKey: XINDTHWOOIIELL-OBZTUIKSSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 389.46, ALogP 2.48, HBA 7, HBD 3, PSA 110.08, QED 0.49
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3nccc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: VYZVWVUGGQYQCL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 513.31
Compound (SMILES): O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncn1)c2=O
InChIKey: OEVBYHNIUPOXDX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Mnk Biochemical Enzymatic Assay: Compounds are screened for Mnk inhibition using the ADP-Glo kinase assay kit (Promega, catalogue No. V9101). All kinase reactions are performed in Reaction Buffer E (15 mM HEPES pH7.4, 20 mM NaCl, 1 mM EGTA, 10 mM MgCl2, 0.1 mg/ml BGG, and 0.02% Tween-20). Final Mnk1 reactions contained 10 nM recombinant Mnk1 (Life Technologies, PR9138A), 100 μM Mnk substrate peptide Ac-TATKSGSTTKNR-NH2 (American Peptide Company), 300 μM ATP, and varying concentrations of the inhibitory compound of interest. Final Mnk2 reactions contained 3 nM recombinant Mnk2 (Life Technologies, PV5607), 50 μM Mnk substrate peptide Ac-TATKSGSTTKNR-NH2 (American Peptide Company), 10 μM ATP, and varying concentrations of the inhibitory compound of interest. Final DMSO concentration in each reaction is 1%. Kinase reactions are carried out in 96-well half-area white flat-bottom polystyrene plates in a final volume of 25 μl. Mnk1/2 enzymes are pre-incubated with compound and peptide substrate for 5 minutes prior to the addition of ATP. After the addition of ATP, kinase reactions are incubated at room temperature for 40 minutes. Reactions are subsequently stopped by the addition of 25 μl of ADP-Glo Reagent and incubating for an additional 40 minutes. The final luminescent signal used for kinase activity readout is produced by the addition of 45 μl of Kinase Detection Reagent (ADP-Glo kit, Promega) and incubating for 40 minutes. The luminescent signal is detected using a Victor 2 multilabel counter (Perkin Elmer) and the concentration of compound necessary to achieve inhibition of enzyme activity by 50% (IC50) is calculated using signals from an 8-point compound dilution series.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 345.79, ALogP 2.4, HBA 6, HBD 2, PSA 88.91, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccncc3Sc3ncccc32)cc1
InChIKey: MCAFOYSTIYKTMO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 expressed in baculovirus expression system using fluorogenic Arg-His-Lys(Ac)-Lys(Ac) as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.4, ALogP 3.4, HBA 6, HBD 2, PSA 78.35, QED 0.56