lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cncc(O)c3)s2)c1=O
InChIKey: KGKMBABECDGELY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.34, ALogP 0.82, HBA 8, HBD 1, PSA 90.01, QED 0.77
Compound (SMILES): COc1cccc2c1sc1nncn12
InChIKey: UDVHDQOKUJLVCM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NC1CCOCC1
InChIKey: UEROWYXBIVLKPF-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) phosphorylation
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 540.65, ALogP 2.94, HBA 11, HBD 3, PSA 153.02, QED 0.35
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(C4)CN(C4CCOCC4)C5)cc3OC)c12
InChIKey: DWENRDOMYMNPMQ-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.71, ALogP 3.18, HBA 11, HBD 3, PSA 136.47, QED 0.33
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cccnc5C)cccc34)CC2)s1
InChIKey: PGADERHOWBSFEB-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 596.74, ALogP 3.75, HBA 11, HBD 2, PSA 142.54, QED 0.31
Compound (SMILES): Cc1nc2nc(C)c(O[C@@H]3CCN(c4ccc(-c5ccc(CN6CCOCC6)nn5)cc4)C3)c(C)n2n1
InChIKey: PHDAGSZQGNWGFE-XMMPIXPASA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human NCI-H358 cells assessed as inhibition of lactate efflux incubated for 1 hr by FLIPR method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 500.61, ALogP 3, HBA 10, HBD 0, PSA 93.8, QED 0.4
Compound (SMILES): O=C(NC12CC3CC(C1)CC(OCc1ccc(F)cc1F)(C3)C2)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DKOFRISURGKKQT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.79, ALogP 6.52, HBA 5, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)c4cccnc34)c12
InChIKey: BLHZHTYXCWCITK-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.64, ALogP 3.24, HBA 10, HBD 4, PSA 136.03, QED 0.24
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1F
InChIKey: YETBCWGHKWNNTP-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.9, ALogP 3.6, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3ccccc23)c(OC)n1
InChIKey: WCRAZRPWWUJMQW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD9 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 296.33, ALogP 2.62, HBA 5, HBD 0, PSA 53.35, QED 0.75
Compound (SMILES): CC(=O)c1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: USTXXNXEWGUVMF-AIPQVTPKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 81.13 nM (pChEMBL 7.090000152587891)
Descriptors: MW 527.62, ALogP 3.44, HBA 6, HBD 4, PSA 114.89, QED 0.38
Compound (SMILES): O=c1ccc(CO)cn1O
InChIKey: QMGKZTPAZDLMRT-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Binding affinity to human Tyrosinase using L-DOPA as substrate assessed as inhibition constant by Michaelis-Menten analysis
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 141.13, ALogP -0.42, HBA 4, HBD 2, PSA 62.46, QED 0.52
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)cc12
InChIKey: HVEXJKQESNIDLM-KRWDZBQOSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding affinity to CLK2 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 349.83, ALogP 4.32, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): COc1cc(-c2cnc(Nc3nc(C)nc(N4CCN(C)CC4)c3F)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: XSGDOSCYEQRDBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 565.6, ALogP 4.11, HBA 9, HBD 1, PSA 86.72, QED 0.45
Compound (SMILES): CN1CCC(N(CCC#N)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: JZIQSLJXRARYPS-CMCWBKRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 509.57, ALogP -0.13, HBA 12, HBD 3, PSA 171.58, QED 0.41
Compound (SMILES): O=C1NC(N[C@@H]2CN3CCC2CC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CBTNARFZVOPLBO-XIEDVDOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 353.45, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.81
Compound (SMILES): C[C@H]1CN(Cc2ccccc2C(=O)N[C@H]2N=C(c3ccccc3)c3ccncc3NC2=O)CCO1
InChIKey: JNGHRJXDWKEWQM-AVRWGWEMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b in cryo-preserved human CD3-positive T cells assessed as increase in IL-2 production preincubated for 1 hr followed by alpha-CD3 coated stimulation for 24 hrs by flow cytometry method
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 469.55, ALogP 2.85, HBA 6, HBD 2, PSA 95.92, QED 0.6
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1
InChIKey: UUBRCCCOMNXSPK-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.53, ALogP 3.32, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(N4CC[C@@H]4C)n3)cn2)CC1
InChIKey: ISXZBRUTDXORGV-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.45, ALogP 3.62, HBA 6, HBD 0, PSA 78.05, QED 0.74
Compound (SMILES): FCCOc1nc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: FFKVAYWKBFXDBE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.19, ALogP 4.41, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): OCCN1CCN(c2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: WFFGKDZTGGLZGQ-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.6, ALogP 3.6, HBA 8, HBD 2, PSA 82.98, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCCCNC[C@H](O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: GTYBNRJMUXGTKC-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 2.67, HBA 8, HBD 3, PSA 127.1, QED 0.21
Compound (SMILES): C[C@@H](CC(=O)NC[C@H](Cc1c(F)cc(O)cc1F)N(C)C)c1ccccc1
InChIKey: AHEXTVMYVWYFRM-HOCLYGCPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: KOR beta-Arrestin Agonist and Antagonist Assays: KOR β-Arrestin Agonist and Antagonist assays were preformed using the Tango OPRK1-bla U2OS cells from Invitrogen and purchased from ThermoFisher, catalog number K1576. The cells were used according to the manufacturer suggested instructions.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.45, ALogP 3.45, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2cccc(OC(F)F)c2F)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: VWZVEJMYVCEEJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 675.64, ALogP 5.69, HBA 9, HBD 2, PSA 106.83, QED 0.15
Compound (SMILES): Cc1csc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
InChIKey: YYSXUOHHBBMQMJ-QCDXTXTGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.45, ALogP 2.68, HBA 7, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CCCCC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZJCSCXRIYYGOBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 419.44
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Sc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KWPJXRHMANTYFB-CXQPBAHBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 519.55, ALogP 0.51, HBA 12, HBD 1, PSA 174.59, QED 0.37
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: SVNSCQIKKAACJG-SBLJLSJOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of nAChR alpha7 (unknown origin) by electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1572.79
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(NCC5CC5)ccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: VFURLHFFODVRHZ-CMCWBKRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 505.54, ALogP 0.89, HBA 12, HBD 5, PSA 178.26, QED 0.24
Compound (SMILES): COc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: MHLPOBYDCKBGIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-In-T-REx-293 cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 229.28, ALogP 1.95, HBA 3, HBD 2, PSA 49.94, QED 0.83
Compound (SMILES): CC1CCCN1C1(CCOc2cc(Cl)cc(CC(=O)O)c2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: ZLHQJSCFYQWURR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha (167 to 468 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 548.54, ALogP 6.52, HBA 6, HBD 1, PSA 65.9, QED 0.35
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: RLWWOMJTHJATDJ-PMERELPUSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 619.61, ALogP 6.22, HBA 8, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): COc1ccc(OCc2c(C)noc2C)c(C(=O)Nc2ccccc2)c1
InChIKey: BVOXDXZZJKIBOG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 11.54 nM (pChEMBL 7.940000057220459)
Descriptors: MW 352.39, ALogP 4.13, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)cc1
InChIKey: BLPFRQZLLDKZGB-LNLFQRSKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.62, ALogP 0.71, HBA 6, HBD 3, PSA 124.84, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(O)(C4CC4)C3)n2)sn1
InChIKey: AYYRUOOCJNTWHJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 317.42, ALogP 2.25, HBA 7, HBD 2, PSA 74.17, QED 0.9
Compound (SMILES): CCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: OURSUJYXZLSVCS-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 (21 to 467 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.58, ALogP 4.28, HBA 7, HBD 1, PSA 113.6, QED 0.5
Compound (SMILES): Cl.N[C@@H](Cc1ccc(=O)n(O)c1)C(=O)O
InChIKey: JBRVHKSSAOHJOY-RGMNGODLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates assessed as inhibition of melanin production using L-DOPA as substrate measured after 3 hrs
Measurement: IC50 = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 198.18, ALogP -0.96, HBA 5, HBD 3, PSA 105.55, QED 0.54
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(NS(=O)(=O)c2cnn(C)c2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: VAVOBSWDWRZLCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to Monolith TM RED-NHS-labelled BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by MST assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.53, ALogP 3.32, HBA 8, HBD 2, PSA 123.38, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)cc1
InChIKey: LZDVZSHIAKMDMZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6His-tagged human recombinant HDAC2 (1 to 488 residues) expressed in Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 10.28 nM (pChEMBL 7.989999771118164)
Descriptors: MW 400.44, ALogP 3.79, HBA 6, HBD 2, PSA 89.27, QED 0.38
Compound (SMILES): Cc1noc(C)c1COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1
InChIKey: OHKLFPWLLRWNCK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 160.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 367.36, ALogP 4.03, HBA 6, HBD 1, PSA 107.5, QED 0.52
Compound (SMILES): CCC(C)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: LORVKFYVSXATKW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin) by radiometric assay
Measurement: IC50 = 2585 nM (pChEMBL 5.590000152587891)
Descriptors: MW 497.6, ALogP 4.69, HBA 5, HBD 3, PSA 104.68, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2OCc2ccccc2)cc1
InChIKey: HSOTYQZJTDPBLM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 2.89, HBA 4, HBD 2, PSA 98.49, QED 0.6
Compound (SMILES): CN1CC[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: WKJFWQDWRXBVAI-FIBZFJQZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP -1.15, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: JXHOIIUOMWWZOE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant in forskolin-stimulated human bronchial epithelial cells derived from primary CF assessed as GLPG1837-mediated potentiation of increase in membrane expression by measuring change in Ieq in presence of GLPG1837/GLPG2222 preincubated for 24 hrs followed by measured for 20 mins for every 2 mins by transepithelial clamp circuit (TECC) assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.66, ALogP 4.18, HBA 9, HBD 1, PSA 133.87, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)ccc1-c1ccnc2ccccc12
InChIKey: SONHRDHLRXQTMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA1I assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 380.49, ALogP 4.59, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): CC1(C)OB(C(NC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)c2cccc(Cl)c2)OC1(C)C
InChIKey: UCWICSYWXORFBE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 10 mins by fluorometric assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 531.85
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(-c3cc(=O)n4c(c3C3CC3)SCC4C(=O)O)nn2)cc1
InChIKey: QXJGOWRBPVYBBD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.54, ALogP 4, HBA 7, HBD 1, PSA 90.01, QED 0.66
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: QQRCUPKKZCTUFI-VIFPVBQESA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.31, ALogP 1.68, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)OCCC3=O)ncc1C(F)(F)F
InChIKey: XJIYFCAXVVTTLB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 83.91 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.36, ALogP 2.96, HBA 7, HBD 3, PSA 102.16, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: BBNXJBPRZUDEKU-HXZVWRCQSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1945.33
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LSNLEQVVAXRTBM-HMMYKYKNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H]3C[C@@H](O)CN3CCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ACUOSRXKTFDQLE-IOWSJCHKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.25, ALogP 4.93, HBA 6, HBD 1, PSA 59.49, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: GOBBFKKESQACLC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 501.48, ALogP 5.84, HBA 5, HBD 2, PSA 96.55, QED 0.22
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCCc2ccccc2)cn1
InChIKey: WJPWNJAOQGIXRE-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged AspH (315 to 758 residues) (unknown origin) expressed in Escherichia coli by SPE-MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 286.29, ALogP 2.13, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): Cc1cc(-c2cccc(S(N)(=O)=O)c2)cnc1-c1ccnc2ccccc12
InChIKey: BTSHTWLKOSYTEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA1I assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.45, ALogP 3.92, HBA 4, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): Cl.O=Cc1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12
InChIKey: TWCYNENTTCYLOX-MRFVOJSPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 24.28 nM (pChEMBL 7.619999885559082)
Descriptors: MW 513.59, ALogP 3.05, HBA 6, HBD 4, PSA 114.89, QED 0.39
Compound (SMILES): O=C1NC(NCc2ccncc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MVRRAWJPZXNFMK-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): S=C(NCc1cccnc1)SCc1ccccc1
InChIKey: LJRDAKHXFPYHQD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in presence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 274.41, ALogP 3.39, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: IMICQPBFCNDVPC-ZKIDJSGLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 581.46
Compound (SMILES): COc1cc(C(=O)c2cn(-c3cccc(S(N)(=O)=O)c3)cc2-c2ccccc2)cc(OC)c1OC
InChIKey: HKRULHFXTVOAJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 492.55, ALogP 4.05, HBA 7, HBD 1, PSA 109.85, QED 0.37
Compound (SMILES): FC(F)c1nnc(-c2cnc(Cn3nnc(-c4ccccn4)n3)nc2)o1
InChIKey: ALYHWRKMVMTOPM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated histone-3 level incubated for 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.28, ALogP 1.56, HBA 10, HBD 0, PSA 121.19, QED 0.52
Compound (SMILES): [O-][n+]1cccc(CCCOc2ccc(Cl)c3ccccc23)c1
InChIKey: DCALRTWROXSPQW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 313.78, ALogP 4.14, HBA 2, HBD 0, PSA 36.17, QED 0.4
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=CN1
InChIKey: SKBGHQSWEJDARO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 341.79, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1F
InChIKey: NRHKUKQUEJSGMG-UUASQNMZSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 352.39, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.69
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1
InChIKey: JSGSJYJTCKBGQP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.49, ALogP 4.45, HBA 4, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1O
InChIKey: OPGTXAUDXWCGFI-OEHZVWPTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 in human HEK-Blue mTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1730.47
Compound (SMILES): N#CN1Cc2cccc(Nc3ccc(C(F)(F)F)cc3)c2C1
InChIKey: PYYJLQOPDWLFDU-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of TEAD4 (unknown origin) transfected in human HEK293 cells co-transfected with renilla plasmid assessed as inhibition of transcriptional activity incubated for 24 hrs by dual Glo-luciferase reporter assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 303.29, ALogP 4.25, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]1[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]2[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H]2c2ccccc2)C[C@@H]1c1ccccc1
InChIKey: HJLLLZPWRQTNTJ-VKUPHRHMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2 receptor expressed in CHO cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1065.29
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)c2cccc(NS(=O)(=O)c3ccccn3)c2n1
InChIKey: SSBXSUHBZWWIJQ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to C-terminal 6His-tagged full length truncated NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 405.44, ALogP 3.8, HBA 5, HBD 2, PSA 109.25, QED 0.52
Compound (SMILES): COc1ccc(C2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: NNGCPQMNTNEUCA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCCN1CCCCCOc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: RBRORTMADKIWQG-JHOUSYSJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human CatD using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 601.79, ALogP 5.34, HBA 6, HBD 3, PSA 100.13, QED 0.32
Compound (SMILES): Cc1cccc2c(NC(C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: SQLLKMQQXJYFBJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 494.45, ALogP 4.05, HBA 6, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(C(F)F)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C
InChIKey: ATMDGTNULGWLGV-LPHOPBHVSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Inhibition of N-terminal nanoLuc-tagged YEATS4 in HEK293T cells co-transfected with C-terminal halo-tagged histone 3.3 incubated for 24 hrs in presence of SAHA by NanoBRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 448.56, ALogP 4.3, HBA 5, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CNC(=O)CC2c3ccccc3-c3ccccc32)cc1)NO
InChIKey: RDHSLZUUTQWAGA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal GST tagged human recombinant full length HDAC6 (1 to 1215 residues) using Z- Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins followed by trypsin addition and measured after 30 min by microplate reader analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 542.64, ALogP 4.13, HBA 5, HBD 5, PSA 136.63, QED 0.13
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(-c3ccccc3)c[nH]c12
InChIKey: WHIHUZRRIYQILU-BSRSECMNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 49.33 nM (pChEMBL 7.309999942779541)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CCCOc1ccc(Cl)cc1Cn1cc(-c2ccccc2)nn1
InChIKey: DXOCETBQCNSFCU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to human recombinant NLRP3 inflammasome
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 327.82, ALogP 4.44, HBA 4, HBD 0, PSA 39.94, QED 0.67
Compound (SMILES): O=C1NC(NC2CC23CCCCC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ROPFCXUWNMYMSW-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.46, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): Cn1c(=O)ccn(CC#Cc2cccc(O)c2)c1=O
InChIKey: HTBRAFRVCHYPJE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 6167 nM (pChEMBL 5.210000038146973)
Descriptors: MW 256.26, ALogP 0.3, HBA 5, HBD 1, PSA 64.23, QED 0.75
Compound (SMILES): N#CN1Cc2cccc(Nc3ccccc3C(F)(F)F)c2C1
InChIKey: CLAZWTDTANKWLV-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 303.29, ALogP 4.25, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3cc4ccccc4o3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: DTTXCELBJXBCKZ-ZDUSSCGKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 389.42, ALogP 2.68, HBA 6, HBD 2, PSA 110.15, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FEGLLGCTQHVTPQ-JJIRPMSOSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 2016.42
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WQYUNADCLFWKGN-RNIVLKNTSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 406.47, ALogP 2.5, HBA 7, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCC(CC#N)CC3)n2)sn1
InChIKey: CYGJLKBTKVKZQE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 328.45, ALogP 3.42, HBA 7, HBD 1, PSA 77.73, QED 0.93
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2C(=O)NS(C)(=O)=O)cc1
InChIKey: MXTSDWVBGMYMOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 536.57, ALogP 5.21, HBA 5, HBD 2, PSA 105.33, QED 0.35
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc(Cl)nc1
InChIKey: AARPMDPNSORGBN-UXHICEINSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.95, ALogP 4.26, HBA 6, HBD 0, PSA 77.96, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCON=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HQOZVJWYBJCNNP-VNPODFCCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTSR1 expressed in HEK293 cells assessed as Galphaq-mediated modulation of IP production incubated for 90 mins by IP-one HTRF assay
Measurement: EC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 818.98, ALogP -1.98, HBA 11, HBD 11, PSA 358.29, QED 0.02
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: IDOXOMSZSUXSMW-WGLLSDEFSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 3367.85
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2C(F)(F)F)c2ccccc21
InChIKey: YETCUDGHQDLIRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 556.61, ALogP 5.57, HBA 8, HBD 1, PSA 85.05, QED 0.27
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: KYVYDOHLJAWOLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 BD1 (unknown origin) using H4KAc as substrate incubated for 30 mins by HTRF analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 526.62, ALogP 5, HBA 8, HBD 4, PSA 111.44, QED 0.25
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccc(O)c2Cl)on1
InChIKey: XQVOPMWSNQHNGI-UHFFFAOYSA-N
Target: YEATS domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULM3
Assay: Inhibition of YEATS2 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.75, ALogP 3.37, HBA 4, HBD 2, PSA 75.36, QED 0.91
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)s1
InChIKey: MCAYJBHRKSXYBR-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.5, ALogP 5.23, HBA 6, HBD 2, PSA 96.55, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1)c1cccs1
InChIKey: WEZVCQCZDDYJLD-ZDUSSCGKSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 357.46, ALogP 3.18, HBA 5, HBD 2, PSA 71.09, QED 0.71