lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc2occ(N3CCN(CCCOc4ccc(=O)n(-c5ccc(Cl)c(Cl)c5)n4)CC3)c2c1
InChIKey: HLUAULUWRFMZCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 542.42, ALogP 3.98, HBA 8, HBD 1, PSA 106.83, QED 0.34
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3c(OC)cncc3cc(C#N)c21
InChIKey: WAJNOEPHTZIWTO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 303.32, ALogP 3.76, HBA 4, HBD 1, PSA 70.93, QED 0.61
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: JGHJCDQUKDDVKV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins followed by pheophorbide A addition measured after 2 hrs by flow cytometry
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(CCOC)c2)ncc1Cl
InChIKey: ORBLOJJZDLUQDF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 414.85, ALogP 3.63, HBA 8, HBD 2, PSA 103.19, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCCC=CCCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC
InChIKey: OPAHMANWVUMWAW-BRUCPKIESA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of FITC-betaA-DIIRNIARHLAQVGDSMRSI-NH2 binding to recombinant human Bcl2A1 (1 to 152 residues) BH3 binding site expressed in Escherichia coli measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 2647.09
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CN(C)C)c21
InChIKey: SGHCQHPUOFFGKX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 305.38, ALogP 3.94, HBA 3, HBD 1, PSA 41.15, QED 0.62
Compound (SMILES): Cc1cccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)n2)c1
InChIKey: LJASUVQOUSTVGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using poly (Glu:Tyr) as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.52, ALogP 4.33, HBA 6, HBD 2, PSA 56.32, QED 0.68
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCC/C=C/CCO2
InChIKey: ZVYLYYBRLJOHMS-DUXPYHPUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin) using S-2366 as substrate incubated for 30 mins followed by substrate addition
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 527.63, ALogP 3.89, HBA 9, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIKey: IEIQBMNYLHNEDD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins followed by pheophorbide A addition measured after 2 hrs by flow cytometry
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 386.37, ALogP 3.49, HBA 7, HBD 1, PSA 115.84, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: QVMOLXHRHHMTTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 607.82, ALogP 6.71, HBA 7, HBD 1, PSA 70.47, QED 0.18
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OCCN1CCOCC1
InChIKey: AOXAAEQFLNMCLC-BUVRLJJBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 513.54, ALogP 1.48, HBA 11, HBD 0, PSA 155.67, QED 0.23
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(C(N)=O)c21
InChIKey: MWBWBNKXYNJCMP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.31, ALogP 2.98, HBA 3, HBD 2, PSA 81, QED 0.6
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCC(N)C(=O)O)cc12
InChIKey: DOBABIOYUNSMGY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.48, ALogP 3.63, HBA 4, HBD 3, PSA 75.35, QED 0.61
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1
InChIKey: XMQBHZYQXIXODK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 466.49, ALogP 4.3, HBA 7, HBD 0, PSA 73.39, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(-c5ccccc5)cc4)nc3s2)cc1
InChIKey: ZJXLZMFNWAACEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 432.53, ALogP 4.44, HBA 6, HBD 1, PSA 90.35, QED 0.45
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIKey: LNCUDNJUDSTTIM-AWEZNQCLSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in HEK293T cells coexpressing tau protein assessed as reduction in tau phosphorylation at Ser262 residues by AlphaLisa assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 359.43, ALogP 4, HBA 5, HBD 1, PSA 71.01, QED 0.76
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccccc3Cl)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: UMPJCGFVNPSWNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 493.82, ALogP 4.78, HBA 6, HBD 0, PSA 50.6, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc3cc(CNCCCC(=O)O)sc23)cc1
InChIKey: RZNZHOIMGLOINS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 381.54, ALogP 5.82, HBA 3, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)CCCc2ccccc2)cc1
InChIKey: AMNGROWXMQOIIG-BVHINDKJSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 383.53, ALogP 4.67, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccccn1)c1cnn2ccc(Br)cc12
InChIKey: ATMXKSOXUDBGFO-CVKSISIWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 558.42, ALogP 3.74, HBA 9, HBD 1, PSA 135.1, QED 0.2
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C1CC1
InChIKey: HGPBJZXKENLKKH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 470.58, ALogP 4.77, HBA 7, HBD 2, PSA 82.62, QED 0.46
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C#N)c1
InChIKey: BYHQPDRYAMAQDJ-BXXZMZEQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 471.53, ALogP 6.41, HBA 4, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: IYLWHEUTHMGJKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)OCCSSCCOC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: PQISXCYZCCTQBQ-FSLKYBNLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in absence of DTT by peroxidase coupled enzyme assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 1304.61
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc(Cl)cc1
InChIKey: JHTUKDCFZIIUCG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.91, ALogP 5.29, HBA 3, HBD 2, PSA 53.49, QED 0.58
Compound (SMILES): CN(C)CCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: IHHGTHQQCPWJCF-BUVRLJJBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.57, ALogP 2.16, HBA 10, HBD 0, PSA 140.45, QED 0.24
Compound (SMILES): CC1(C)C(=O)N(C(C)(C)c2ccccc2)c2nc(Nc3cccnc3)ncc21
InChIKey: PIOSKPWAMVZLEX-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in HEK293T cells coexpressing tau protein assessed as reduction in tau phosphorylation at Ser262 residues by AlphaLisa assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 373.46, ALogP 4.17, HBA 5, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): COc1ccc2[nH]c3c4c(OC)cncc4cc(C#N)c3c2c1
InChIKey: VTDMTVMKVZXVSP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 303.32, ALogP 3.76, HBA 4, HBD 1, PSA 70.93, QED 0.61
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(OC)cc2)C(=O)OC)cc1
InChIKey: IAPQNUXKZNWLHV-IRCUZVAFSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 413.51, ALogP 4.08, HBA 5, HBD 1, PSA 73.86, QED 0.56
Compound (SMILES): O=C(O)c1ccc(CNCc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)cc1
InChIKey: LZCNYSKXQPCDBV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 6.71, HBA 3, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)c2ccc(C)cc2)CC1
InChIKey: BPUVHUFPADEUQU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 76930 nM (pChEMBL 4.110000133514404)
Descriptors: MW 303.36, ALogP 2.33, HBA 4, HBD 1, PSA 71, QED 0.87
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccccn1)c1cnn2ccc(C#N)cc12
InChIKey: UFGITOOKANCZLC-JVWAILMASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 504.53, ALogP 2.85, HBA 10, HBD 1, PSA 158.89, QED 0.22
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(OC)c(OC)c1
InChIKey: CTGAPJBPSCUFRO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H epoxide hydrolase activity expressed in Escherichia coli assessed as reduction in LTB4 production using LTA4 as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.42, ALogP 3.54, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: WOQNVLPDIGPVKR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 464.96, ALogP 4.54, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): O=C(O)C1CN(Cc2cc3c(-c4ccc5ccccc5c4)cccc3s2)C1
InChIKey: RXFIFPXJVCXZCF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 373.48, ALogP 5.24, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3cccc4ccccc34)c2s1
InChIKey: VUBNMHBIPDCZDK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 375.49, ALogP 5.68, HBA 3, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: HFXNFOSTKCPMIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 565.74, ALogP 5.54, HBA 7, HBD 1, PSA 70.47, QED 0.28
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)cc(F)c1
InChIKey: YVADVWYZGONKAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): CC(CNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1)C(=O)O
InChIKey: PAIIIKVRFZNHMW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 375.49, ALogP 5.53, HBA 3, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCN(C)C)c1cnn2ccc(C#N)cc12
InChIKey: JXAABJVXMHQJPG-BUVRLJJBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 484.54, ALogP 1.81, HBA 10, HBD 1, PSA 149.24, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)C1=Cc2ccccc2OC1)c1ncc(-c2ccccc2)[nH]1
InChIKey: DPSDEVNJYVFLOG-NRFANRHFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lenses ALR2 using DL-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 373.46, ALogP 4.37, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCOc2ccc(=O)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: RJOWWGJJQYOVOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 504.39, ALogP 5.04, HBA 6, HBD 0, PSA 64.43, QED 0.32
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: ADORMHQFWRYXJP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.66, ALogP 4.83, HBA 9, HBD 2, PSA 120.5, QED 0.1
Compound (SMILES): CNCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: OCKIBXWFWFCVNS-YDZHTSKRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 470.52, ALogP 1.42, HBA 10, HBD 1, PSA 149.24, QED 0.28
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3nsc4ccccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: JRPIYPHLXOIWDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 516.45, ALogP 4.74, HBA 8, HBD 0, PSA 63.49, QED 0.33
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3)n2)cc1OC
InChIKey: NUGUZUSIZDGDIO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins followed by pheophorbide A addition measured after 2 hrs by flow cytometry
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(Cl)cc4)n3n2)cc1
InChIKey: VMLPLUPKEVGPQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.88, ALogP 3.43, HBA 6, HBD 1, PSA 90.35, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc3c2c1C(C)NC(c1cccnc1)=C3C#N
InChIKey: OXUUZSHNBFNQQK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.36, ALogP 3.63, HBA 4, HBD 2, PSA 73.73, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: ZUFMOBQFIVTIRF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins followed by pheophorbide A addition measured after 2 hrs by flow cytometry
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 386.37, ALogP 3.49, HBA 7, HBD 1, PSA 115.84, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(C(C)C)cc3)n2)cc1
InChIKey: JKYIDDAAYUDZCN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins followed by pheophorbide A addition measured after 2 hrs by flow cytometry
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.48, ALogP 4.71, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCCC(=O)O)cc12
InChIKey: YLNRUNQIGCWITL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.46, ALogP 4.7, HBA 3, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CN3CC(C(=O)O)C3)sc12
InChIKey: NRMSYCGUYUEQRF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.47, ALogP 4.65, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]c(-c4cccnc4)c(C#N)c3c2c1
InChIKey: SMVHCOBBHAPLPU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 316.32, ALogP 2.95, HBA 4, HBD 2, PSA 94.56, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C
InChIKey: FLMYJFDSFOGONQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 444.54, ALogP 4.2, HBA 7, HBD 2, PSA 82.62, QED 0.53
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(Cl)cc12
InChIKey: BACUCWJTACXWGE-WUXMJOGZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 279.73, ALogP 4.28, HBA 2, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccccc1-n1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: NKRHFMHDJJWWDW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 453.55, ALogP 4.04, HBA 7, HBD 2, PSA 78.32, QED 0.43
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCc3ccc(C(=O)O)cc3)cc12
InChIKey: YJFVBILVDPNENV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 401.53, ALogP 6.12, HBA 3, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): NC(CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1)C(=O)O
InChIKey: FHIOWMHWEJSEAR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 376.48, ALogP 4.22, HBA 4, HBD 3, PSA 75.35, QED 0.47
Compound (SMILES): C=CCOc1ccc(CCC(=O)CC(O)CCCCC)cc1OC
InChIKey: GHCMLPJJIZHJBB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H epoxide hydrolase activity expressed in Escherichia coli assessed as reduction in LTB4 production using LTA4 as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 66430 nM (pChEMBL 4.179999828338623)
Descriptors: MW 334.46, ALogP 4.09, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3c[nH]c4ccccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: ZRVZATYGLCRTSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.43, ALogP 5.67, HBA 5, HBD 1, PSA 63.15, QED 0.33
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: LIOZYIKAHRMYSG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 69490 nM (pChEMBL 4.159999847412109)
Descriptors: MW 323.78, ALogP 2.68, HBA 4, HBD 1, PSA 71, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)[C@@H](c3ccccc3)[C@@H]2c2ccccc2OC(F)F)cc1
InChIKey: KFXGWBBGGVAWMD-PMACEKPBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 444.46, ALogP 3.81, HBA 4, HBD 1, PSA 89.7, QED 0.59
Compound (SMILES): N#C/C(=C\c1ccncc1)c1c[nH]c2ccccc12
InChIKey: BTRXIJCDFXCYMC-UKTHLTGXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): CCN(CC)CCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: LAWUZULWVPIZEA-PCLIKHOPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 512.6, ALogP 2.55, HBA 10, HBD 0, PSA 140.45, QED 0.22
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIKey: RUMMIJCTDPJGKB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins followed by pheophorbide A addition measured after 2 hrs by flow cytometry
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 432.47, ALogP 4.21, HBA 8, HBD 1, PSA 115.84, QED 0.28
Compound (SMILES): CCCCCC(CC(=O)CCc1ccc(OC)c(OC)c1)OC
InChIKey: IZEIPXBCPYUZCX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H epoxide hydrolase activity expressed in Escherichia coli assessed as reduction in LTB4 production using LTA4 as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.45, ALogP 4.19, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(Br)cc4)n3n2)cc1
InChIKey: PXRRFERRRLQTTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: USTUXJJHLUYACA-VXKWHMMOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 438.51, ALogP 3.22, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](CC)c2ccccc2)C(=O)OC)cc1
InChIKey: WYYVXRVPPPPZTI-AMHZRHSASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 411.54, ALogP 5.03, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): Cc1cccc(-c2cccc3cc(CNCCCC(=O)O)sc23)c1
InChIKey: SHVMBRVYEJSEHX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 339.46, ALogP 4.83, HBA 3, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3nc4ccccc4s3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: VYAFRFWCZFARDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 515.47, ALogP 5.8, HBA 7, HBD 0, PSA 60.25, QED 0.29
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: BPBJURKFWJXNTD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.35, ALogP 4.26, HBA 4, HBD 1, PSA 60.45, QED 0.85
Compound (SMILES): CN(Cc1ccncc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: VSPKBGAMPVYLDO-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.53, ALogP 2.8, HBA 10, HBD 0, PSA 150.1, QED 0.2
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: QOLVKRURYSCNMO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 533.63, ALogP 4.44, HBA 9, HBD 2, PSA 120.5, QED 0.11
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: POPGMXCMNWFNGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5-HT1A receptor expressed in CHOK1 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 424.98, ALogP 4.35, HBA 5, HBD 0, PSA 41.37, QED 0.53
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: HUXHBEGYQBJFSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 459.38, ALogP 4.13, HBA 6, HBD 0, PSA 50.6, QED 0.5
Compound (SMILES): CN(CCN1CCCCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: KJKKEUXQKMRBSJ-YZSQISJMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 524.61, ALogP 2.69, HBA 10, HBD 0, PSA 140.45, QED 0.24
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: INTOYXAUMDZZCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 621.85, ALogP 7.1, HBA 7, HBD 1, PSA 70.47, QED 0.16
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCCCCC(=O)O)cc12
InChIKey: YXAAIEGNYITBQQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.51, ALogP 5.48, HBA 3, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccccc2)C(=O)OC)cc1
InChIKey: UHIGBJXIBGOGHP-IVAFLUGOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.49, ALogP 4.07, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNc3ccc(CC(=O)O)cc3)sc12
InChIKey: RNHYCLDILVZJFD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 401.53, ALogP 6.37, HBA 3, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: UEYSAAKMSNXWEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 527.37, ALogP 5.15, HBA 6, HBD 0, PSA 50.6, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccccc3)n2)cc1OC
InChIKey: UPXRCTDWVJRHGL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins followed by pheophorbide A addition measured after 2 hrs by flow cytometry
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCC(N)C(=O)O)sc12
InChIKey: JWSRNECCLVFGPX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 354.48, ALogP 3.63, HBA 4, HBD 3, PSA 75.35, QED 0.61
Compound (SMILES): COc1ccc([C@@H]2C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1
InChIKey: IJIDZGOCIMGBNL-GOTSBHOMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): CN(C)CCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MXOGXVOOBVIVJW-YDZHTSKRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin) using L-alpha phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.52, ALogP 1.74, HBA 10, HBD 1, PSA 149.24, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNC4CCN(Cc5ccccc5)C4)CC3)cccc21
InChIKey: INJXDTSZGYICFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 3394 nM (pChEMBL 5.46999979019165)
Descriptors: MW 543.74, ALogP 3.86, HBA 7, HBD 1, PSA 60.82, QED 0.35
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: HVMNEZGNJGWWQS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human WDR5 by isothermal titration calorimetry
Measurement: Kd = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.98, ALogP 4.62, HBA 5, HBD 3, PSA 87.62, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCCCC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XBBUUJFXNIINRK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 514.02, ALogP 4.8, HBA 6, HBD 3, PSA 109.66, QED 0.18
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CI)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: RFAFPNWXSULKEB-FKBYEOEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human His6-tagged SIRT2 (2 to 389 residues) expressed in Escherichia coli assessed as inhibition of H2N-HK-[epsilonN-acetyl-lysine]-LM-COOH deacetylation measured after 12 mins in presence of beta-NAD+ by RP-HPLC analysis
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 695.6, ALogP -0.72, HBA 7, HBD 7, PSA 217.69, QED 0.04
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc(F)cc1
InChIKey: MMVBABLKLWKZPY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 72810 nM (pChEMBL 4.139999866485596)
Descriptors: MW 387.46, ALogP 4.78, HBA 3, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: LTNIBSBDECLTDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): CC1(C)C(=O)N([C@H](c2ccccc2)C(F)F)c2nc(Nc3ccccc3)ncc21
InChIKey: HUHRXBBSMSZINZ-QGZVFWFLSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in HEK293T cells coexpressing tau protein assessed as reduction in tau phosphorylation at Ser262 residues by AlphaLisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.85, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): N#Cc1cc2cccnc2c2[nH]c3ccccc3c12
InChIKey: DCTQGCUYSKHRQQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): O=C(O)CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIKey: ZGQKGNHYZYGEGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 347.44, ALogP 4.9, HBA 3, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): Clc1ccc(N2CCN(CCCCCOc3cc(-c4ccccc4)ncn3)CC2)cc1
InChIKey: PZYCWMKAUVNVLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5-HT1A receptor expressed in CHOK1 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 436.99, ALogP 5.17, HBA 5, HBD 0, PSA 41.49, QED 0.43