lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: FQCUFTGCWIMALT-QPXQOZNCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.5, ALogP 0.36, HBA 11, HBD 4, PSA 162.57, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cnc3ccccc3c2)c(F)c1
InChIKey: ZNNOHXPKJQSBPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 295.31, ALogP 4.23, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): [O-][n+]1cccc(CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: CLAUIBHFVMUHAM-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 inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 351.25, ALogP 3.98, HBA 2, HBD 0, PSA 36.17, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc(C(C)(C)C)c1
InChIKey: BAOCPLHAMAJPBQ-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 579.63, ALogP 5.49, HBA 8, HBD 3, PSA 154.61, QED 0.15
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NCc3c(C)cc(C)[nH]c3=O)c2cc1OC
InChIKey: KBLFJYYDDWJDKG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human recombinant EHMT2 G9a using SAM as substrate incubated for 1 hr by microplate luminescence based HMT assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.56, ALogP 2.71, HBA 8, HBD 2, PSA 95.61, QED 0.59
Compound (SMILES): COC1(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC2(CNC2)C1
InChIKey: SKHHYCJNVLKEID-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 517.55, ALogP 7.12, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1
InChIKey: VATWNGLKRPPFRJ-YDHLFZDLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 398.51, ALogP 1, HBA 5, HBD 4, PSA 130.39, QED 0.4
Compound (SMILES): Cl.Cl.NC[C@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: KQTVDEOSKNCLFA-ZKIUCNHRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2337 nM (pChEMBL 5.630000114440918)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
Compound (SMILES): C[C@@H](Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C)C1CC1
InChIKey: KCXIOTWYGJVEJQ-WBMJQRKESA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.46, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): CC(O)CNC(=O)C1CCCN(Cc2ccc(NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)C1
InChIKey: GYHJEJKNMCMAHF-YZHMATSHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 514.69, ALogP 4.41, HBA 4, HBD 4, PSA 93.7, QED 0.43
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCC3=O)ncc1C(F)(F)F
InChIKey: XAOVCPIDMCQHJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 143.6 nM (pChEMBL 6.840000152587891)
Descriptors: MW 365.36, ALogP 3.13, HBA 6, HBD 3, PSA 92.93, QED 0.68
Compound (SMILES): Cc1nc2cc(C(=O)Nc3ccc(C)c(C(=O)Nc4cnc(Nc5cccc(N)c5)nc4)c3)ccc2[nH]1
InChIKey: UNZHPRKRZLIXLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of N-terminal GST tagged BLK (1 to 505 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 492.54, ALogP 4.8, HBA 7, HBD 5, PSA 150.71, QED 0.21
Compound (SMILES): COc1cccc(-c2cc3cc(CN4CC[C@H]4C(N)=O)ccc3o2)c1
InChIKey: UTFRBNGKRCVTKG-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 336.39, ALogP 3.17, HBA 4, HBD 1, PSA 68.7, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c/c(=N\O)c4ccc(C)cc4o3)CC2)cc1OC
InChIKey: LBLOIHTXBBMMCS-HKOYGPOVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 487.53, ALogP 2.2, HBA 8, HBD 1, PSA 121.88, QED 0.43
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CC1CN(C(=O)OCc2ccccc2)C1
InChIKey: NSWAFXVCAONKBI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 545.6, ALogP 3.19, HBA 9, HBD 2, PSA 146.6, QED 0.33
Compound (SMILES): COc1cc(OC)cc(-c2csc(-c3cc(OC)cc(OC)c3)n2)c1
InChIKey: LCIXINWVKDXOGZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.43, ALogP 4.51, HBA 6, HBD 0, PSA 49.81, QED 0.65
Compound (SMILES): CCC(CC)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: WKXCQZQWHUTWSY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 466.51, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.6
Compound (SMILES): CS(=O)(=O)NCCOc1cc(C#N)c2c(c1)CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: REMFYECIOFGXBB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 570.63, ALogP 0.93, HBA 10, HBD 3, PSA 171.98, QED 0.33
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C/C1=C\N1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: QHSSVAFDQVBZGK-LIGKVRMXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 593.6, ALogP 5.49, HBA 5, HBD 1, PSA 50.26, QED 0.37
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cc(-c3ccc(C(F)(F)F)cc3)n(C)n1)C2
InChIKey: LFVVNAYGESKLNE-OSYLJGHBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4/beta2 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 406.45, ALogP 3.85, HBA 4, HBD 1, PSA 50.16, QED 0.84
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4cc(Cl)c(Cl)s4)CC3)ncnc12
InChIKey: VPISKZOVMHCSHT-LBPRGKRZSA-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 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 506.51, ALogP 4.17, HBA 8, HBD 1, PSA 78.43, QED 0.54
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: QATIZTLQXHYBTO-LWHGMNCYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 509.38, ALogP 3.92, HBA 6, HBD 2, PSA 68.18, QED 0.56
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(OC)cc2OC)c(OC)c1
InChIKey: JFSQUNYISQROTR-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 5.06, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: QYKYNVYMCSJIJB-RXVVDRJESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.51, ALogP 2.39, HBA 5, HBD 2, PSA 125.52, QED 0.64
Compound (SMILES): C1=C(c2n[nH]c3ccccc23)CNCC1
InChIKey: UQGCMOHWSAZKFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 199.26, ALogP 1.94, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnc2)cc1=O
InChIKey: FGCCTMXHTZVEGP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: To determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of a peptidic plasma kallikrein substrate to determine the enzymatic activity of human plasma kallikrein. Here, plasma kallikrein cleaves from the peptic plasma kallikrein substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 548, ALogP 3.86, HBA 10, HBD 1, PSA 118.09, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3cncc(C4=CCCCC4)c3n2)cc1
InChIKey: LRCIGXRBTVARLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 571.66, ALogP 6.16, HBA 9, HBD 2, PSA 143.25, QED 0.19
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)c(Cc3ccccc3)c1COC2
InChIKey: OJCRNHCUTYXXFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD2 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 698.76, ALogP 3.32, HBA 12, HBD 1, PSA 144.55, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(N4CCOCC4)c(Cl)c3)c2)cc1
InChIKey: SCCJOEOENYEKKI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 466.93, ALogP 3.29, HBA 6, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2ccc(F)c3cccnc23)cn1
InChIKey: FVPJTKHMUKHCBG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(Br)cc(/C=C/C(=O)O)c2)cc1
InChIKey: LUHOWDOZEPLOLS-VOTSOKGWSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.23, ALogP 3.79, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): Cc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(C)cc34)C(=O)NC2=O)cc1
InChIKey: YTMITAIAXNUMQA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 424.5, ALogP 4.11, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1OCCOCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: QFKHYTSJLGIBEQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.56, ALogP 3.02, HBA 9, HBD 2, PSA 107.07, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(O)cc3)cs2)c(OC)c1
InChIKey: HEJLHRSYTRXIQY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.38, ALogP 4.2, HBA 5, HBD 1, PSA 51.58, QED 0.78
Compound (SMILES): C[C@@H]1COC[C@H](C)N1c1nc(-c2cnc(N)cc2C(F)F)nc(C2CCOCC2)n1
InChIKey: CFZOICGYBKAMBW-TXEJJXNPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.46, ALogP 2.96, HBA 8, HBD 1, PSA 99.28, QED 0.81
Compound (SMILES): CN(CC1CCCO1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: LRUNHIZEPNWUJG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1-induced CSF1R signalling in mouse BMDM cells assessed as reduction in ERK1/2 phosphorylation preincubated for 30 mins followed by CSF1 addition and measured after 10 mins
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 339.4, ALogP 2.13, HBA 6, HBD 2, PSA 87.16, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1cccc(O)c1O)C2
InChIKey: XAJOKEWZSBSEAS-XYOKQWHBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 282.3, ALogP 2.93, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccccc5)CC4)ncc3C2=O)C(=O)N1
InChIKey: QUCRCNJOUOTIKO-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.5, ALogP 2.22, HBA 5, HBD 1, PSA 82.61, QED 0.77
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)O)c4)C3)c2)cc1
InChIKey: PAMJIRPWJDGAIF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 521.68, ALogP 6.29, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cc[nH]c34)no2)CCCN1c1ccc(F)cc1
InChIKey: LCBBWQKXELXIQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.41, ALogP 4.8, HBA 4, HBD 1, PSA 75.02, QED 0.53
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1NCCCNC(=O)c1ccc2ccccc2c1
InChIKey: LELXHXCQBYFSNL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 681.8, ALogP 3.53, HBA 11, HBD 4, PSA 170.66, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: NMJILYFXNANMKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 512.01, ALogP 5.23, HBA 7, HBD 2, PSA 97.84, QED 0.36
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cccn12
InChIKey: RXVYOMRLNIJOIU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNFalpha level preincubated for 0.5 hrs followed by LPS treatment for 3.5 hrs and further addition of ATP measured after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 1.05, HBA 7, HBD 1, PSA 94.18, QED 0.78
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)CCCC3N(C)C(=O)OCc2ccccc2)CC1
InChIKey: KDUADFNRMKCTHC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): C[C@](O)(Cn1nc2ccc(C(F)(F)F)cc2n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LSDZZSRWZAMQBU-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 457.33, ALogP 3.73, HBA 6, HBD 2, PSA 103.83, QED 0.58
Compound (SMILES): Oc1ccc2c(c1)sc1nncn12
InChIKey: IWIXTZQBCXYDRG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP3 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 191.22, ALogP 1.65, HBA 5, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): COc1cc(-c2cccc(NC(=O)c3ccc4[nH]ncc4c3)c2)cc(OC)c1OC
InChIKey: KAXJFSCDKJVHRE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 403.44, ALogP 4.51, HBA 5, HBD 2, PSA 85.47, QED 0.49
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1F
InChIKey: NRIAIJGGTLNYII-DNVCBOLYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 519.5, ALogP 4.13, HBA 5, HBD 2, PSA 100.21, QED 0.49
Compound (SMILES): COc1cccc2nc(CCCN3CCC(c4ccccn4)CC3)sc12
InChIKey: QSXPHCNTIXEPIX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): COc1ccc2sc3c(C)ccc(NC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: PCVVRUHQPLIQBB-LAUBAEHRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 422.59, ALogP 5.41, HBA 5, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cccc(C(F)(F)F)c2)cc1.[I-]
InChIKey: ZYNWRTMLBHNZQH-ASTDGNLGSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.49, ALogP 6.13, HBA 1, HBD 0, PSA 9.23, QED 0.37
Compound (SMILES): CC(C)OC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: BVSSARGCLOFHLD-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2766.94 nM (pChEMBL 5.559999942779541)
Descriptors: MW 495.01, ALogP 3.18, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@@H]1OC(C)=O
InChIKey: CODOYFSQOXGEKI-ICUGJSFKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 524.41
Compound (SMILES): CC[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: AFMDWCUFHCSFCR-NSHDSACASA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1ccn2c(-c3cc(NCc4ccc(-c5ccccc5)cc4)ncn3)cnc2c1
InChIKey: KDKIPGJJMVHHJC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.48, ALogP 5.08, HBA 6, HBD 1, PSA 64.34, QED 0.43
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)NCCN(C)C)ccc4OC)cc32)c1
InChIKey: LBRFHSUITQXHSN-GHRIWEEISA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 2411 nM (pChEMBL 5.619999885559082)
Descriptors: MW 634.8, ALogP 4.27, HBA 7, HBD 2, PSA 117.28, QED 0.27
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc3[nH]ccc3cc2Cl)C1
InChIKey: NSUUNGNNJGLAFM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human full length Nurr1 transfected in human HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as activation of luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.86, ALogP 3.67, HBA 2, HBD 2, PSA 48.13, QED 0.85
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCC1(N2CCCC2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: ACMXMPXDVGKDBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma (182 to 505 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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 514.09, ALogP 5.79, HBA 6, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): CC(O)CN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: NCJDLEZLPAYWRI-RSNJQQITSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 514.59, ALogP -0.66, HBA 12, HBD 4, PSA 168.02, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: HCDSOJROXGJTKI-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 545.32, ALogP 6.28, HBA 5, HBD 2, PSA 97.49, QED 0.3
Compound (SMILES): COCCN(C)c1ccc(-c2cc(C(=O)NS(C)(=O)=O)nc3c2c(C2CCC2)nn3-c2ccccc2)cn1
InChIKey: MDRFUQSZEQUSKS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days in presence of compound 5 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 534.64, ALogP 3.52, HBA 9, HBD 1, PSA 119.31, QED 0.35
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: NEOWPVDZQZTXLM-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 559.53, ALogP 2.26, HBA 12, HBD 3, PSA 144.23, QED 0.28
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DNQFYDFLXGMRRF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 535.69, ALogP 5.73, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cc(-c2nnn[nH]2)ccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: DTXPXQSYIRLZJP-NRFANRHFSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 562.47, ALogP 5.13, HBA 5, HBD 2, PSA 103.87, QED 0.32
Compound (SMILES): CCOc1cccc2cc(CNCCCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: FPJWEGAZJREYOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.53, ALogP 5.06, HBA 5, HBD 2, PSA 72.73, QED 0.42
Compound (SMILES): CCOP(=O)(OCC)C(NCc1cccs1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: YCVKLCITAUMFGJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 6331 nM (pChEMBL 5.199999809265137)
Descriptors: MW 516, ALogP 7.31, HBA 7, HBD 1, PSA 65.38, QED 0.21
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cc2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: VIHWUUGYJFDOHC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 449.45, ALogP 2.66, HBA 10, HBD 3, PSA 131.77, QED 0.39
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(C#N)cc3cccnc23)cn1
InChIKey: JXPQAZJMCCPVQL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 431.54, ALogP 4.07, HBA 7, HBD 2, PSA 106.83, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: MDJSGHFUGICGQH-UXIVZTDFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1493.89
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3cccc(F)c3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: CSGZPLRXHQAFOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 28397 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.58, ALogP 5.02, HBA 6, HBD 1, PSA 67.6, QED 0.26
Compound (SMILES): COc1ccc(N2CCC3(CCN(CCc4ccccc4)C3)C2)cc1
InChIKey: TUNVZZVAQDZZEN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 336.48, ALogP 3.84, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-ATIZSFMBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(=O)(=O)C2CC2)cc1
InChIKey: ZQDZYPQWRLEVNX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 580.6, ALogP 5.88, HBA 5, HBD 2, PSA 105.33, QED 0.22
Compound (SMILES): Fc1cc(F)cc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: TXTAYJBLYOGTSL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.5, ALogP 3.95, HBA 8, HBD 2, PSA 96.78, QED 0.31
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIKey: RLMXLWRALLRVDP-FGZHOGPDSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 587.69, ALogP 4.74, HBA 6, HBD 1, PSA 78.01, QED 0.48
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1cccs1
InChIKey: RIEWUDZQVUOUQE-ZDLGFXPLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 368.41, ALogP 5.13, HBA 3, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCC2(F)F
InChIKey: BXXYPVGAABXYCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 495.56, ALogP 5.2, HBA 7, HBD 2, PSA 96.87, QED 0.39
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1ccco1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: ULXFTGAEHNOYMW-KOJZRSEWSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as blockade of compound induced IP-1 accumulation by measuring Bantag-1 pIC50 in presence of Bantag-1 incubated for 60 mins by HTRF assay
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 440.45, ALogP 4.33, HBA 9, HBD 2, PSA 123.08, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc21
InChIKey: RVPKZBCDJAUJOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 28.93 nM (pChEMBL 7.539999961853027)
Descriptors: MW 444.48, ALogP 2.71, HBA 7, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IFNNZNNEDXXKAA-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 607.01, ALogP 4.24, HBA 5, HBD 2, PSA 138.81, QED 0.33
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DZGDAJDXLWCVEJ-XDJHFCHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 357.4, ALogP 1.52, HBA 6, HBD 2, PSA 117.22, QED 0.81
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccc[nH]2)nnc1N
InChIKey: SQZFINUAVDFPSU-VIFPVBQESA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 243.31, ALogP 2.04, HBA 4, HBD 2, PSA 70.83, QED 0.85
Compound (SMILES): COc1cccc(OCc2cn(-c3ccc4c(c3)B(O)OC4)nn2)c1
InChIKey: VPDVUJWSQKEZJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 183.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 337.14
Compound (SMILES): COCC(Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: IDOKKOQIQLHASZ-ZDLGFXPLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): CC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3cncnc32)[C@H](O)[C@@H]1O
InChIKey: MJSZHVMQHMJVGL-YSFYHYPLSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.5, ALogP 0.71, HBA 7, HBD 3, PSA 134.57, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(C(C)=O)CC3)CC4)nc2N1CC1CCCCC1
InChIKey: YPKNIQOOBNDEBF-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 294.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 618.78, ALogP 3.42, HBA 9, HBD 1, PSA 114.45, QED 0.48
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C([C@H](O)CO)=CC[C@@H]12
InChIKey: HRYLEHNXPYSCJN-GKLTVPDCSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.48, ALogP 3.2, HBA 3, HBD 3, PSA 60.69, QED 0.68
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCCOC(=O)CC(=O)Cc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: CDWFMUDJIDGJQP-SANMLTNESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 585.55, ALogP 4.52, HBA 9, HBD 3, PSA 171.68, QED 0.09
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)nc(NC2CCCC2)n1
InChIKey: YYZHSTXIHWEPRM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 19408.86 nM (pChEMBL 4.710000038146973)
Descriptors: MW 493.04, ALogP 3.36, HBA 8, HBD 6, PSA 136.12, QED 0.19
Compound (SMILES): N#CSCC(=O)N1c2ccccc2Sc2ccc(C#N)cc21
InChIKey: GHDYRHSJOHGBSB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using RLRGG-AMC as fluorogenic substrate preincubated with compound for 30 mins followed by substrate addition by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 3.9, HBA 5, HBD 0, PSA 67.89, QED 0.78
Compound (SMILES): CC[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: LWQVZROLCMPZLI-ISWKXVRNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 521.91, ALogP 0.63, HBA 11, HBD 5, PSA 203.14, QED 0.19
Compound (SMILES): CN(C)CCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: FNMWTEPRYISCDE-SFHVURJKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.5, ALogP 3.11, HBA 6, HBD 3, PSA 129.31, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(NCc4ccc(C(=O)NO)cc4)cc3)CC1)C2
InChIKey: RVROQBLQPGMOBQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 543.66, ALogP 5.09, HBA 7, HBD 3, PSA 100.13, QED 0.24
Compound (SMILES): C#Cc1nccc[n+]1C
InChIKey: OHWQEFJZXKFNON-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C131S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 119.15, ALogP -0.11, HBA 1, HBD 0, PSA 16.77, QED 0.34