lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccccc3F)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: SACUYQYCMVJGOF-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 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 477.37, ALogP 4.27, HBA 6, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc(N)c1Cl
InChIKey: LXCNVUDAAJHHLA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.97, ALogP 4.12, HBA 8, HBD 3, PSA 108.64, QED 0.43
Compound (SMILES): COc1ccc([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: HNNKXKOZMNUTRV-PMACEKPBSA-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 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 444.53, ALogP 3.28, HBA 6, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(NC(C)=O)ccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: JVAZQIMLEVDTDE-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 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 522.01, ALogP 4.5, HBA 8, HBD 3, PSA 111.72, QED 0.37
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: UZHICMGVAYPCLG-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 334.32, ALogP 3.72, HBA 4, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCNCc4ccccc4)CC3)cccc21
InChIKey: QFAZJZRPJSUMMX-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 = 2384 nM (pChEMBL 5.619999885559082)
Descriptors: MW 530.74, ALogP 5.35, HBA 6, HBD 1, PSA 57.58, QED 0.25
Compound (SMILES): C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: VNLJSNCQCLDJHN-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.91, ALogP 4.55, HBA 8, HBD 2, PSA 88.61, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](N)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)O
InChIKey: RLUOSUVSBGTFJS-VGWMRTNUSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotin labelled VEGF165 binding to rat recombinant NRP-1/Fc chimeric protein incubated for overnight by competitive ELISA method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.6, ALogP -2.3, HBA 7, HBD 8, PSA 232.83, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4cccc([N+](=O)[O-])c4)nc3s2)cc1
InChIKey: DKRFYKHPXCLADG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: STXCPEAJNNAAMI-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.5, ALogP 2.45, HBA 8, HBD 3, PSA 122.47, QED 0.55
Compound (SMILES): N#C/C(=C\c1ccccn1)c1c[nH]c2ccccc12
InChIKey: ZLTKBFULUNYSRN-FMIVXFBMSA-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): COc1cccc2[nH]c3c4ccncc4cc(C#N)c3c12
InChIKey: DSISPBFCWKLZEA-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): CC[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIKey: UDNQMFNBJNHRST-NSHDSACASA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 311.39, ALogP 3.04, HBA 5, HBD 1, PSA 71.01, QED 0.94
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
InChIKey: XMYWZBKWWRUGHX-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 = 2163 nM (pChEMBL 5.670000076293945)
Descriptors: MW 585.82, ALogP 5.03, HBA 7, HBD 1, PSA 60.82, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(F)cc4)n3n2)cc1
InChIKey: JZHRRJZFYZXVCN-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.42, ALogP 2.91, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): COc1ccc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QKYLBJRXQYJQCW-PMACEKPBSA-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 444.53, ALogP 3.28, HBA 6, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O
InChIKey: SMKQOHDTZUBTND-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected High 5 insect cells using kynuramine as substrate incubated for 30 mins by spectrofluorometric method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 406.48, ALogP 4.48, HBA 5, HBD 1, PSA 70.08, QED 0.59
Compound (SMILES): O=C(O)Cc1ccc(NCc2cc3c(-c4ccc5ccccc5c4)cccc3s2)cc1
InChIKey: VIJZCSCRHVXZNY-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 6.96, HBA 3, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BVEOTPSLZBZHMW-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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 499.59, ALogP 2.68, HBA 7, HBD 4, PSA 156.41, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(C3CCOCC3)c2)ncc1Cl
InChIKey: WUOCHAVLTKNGCC-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 440.89, ALogP 4.34, HBA 8, HBD 2, PSA 103.19, QED 0.53
Compound (SMILES): O=C(O)Cc1cccc(NCc2cc3cccc(-c4ccc5ccccc5c4)c3s2)c1
InChIKey: RUZMOCNGEKKSLC-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 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 423.54, ALogP 6.96, HBA 3, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cccc(Cl)c1
InChIKey: RACRRVYNDQJORI-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 482.94, ALogP 4.81, HBA 7, HBD 0, PSA 73.39, QED 0.35
Compound (SMILES): CN(/N=C/c1cnn2ccc(Br)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OCCN1CCOCC1
InChIKey: VYKHDQIDNBEKFU-OEAKJJBVSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 567.42, ALogP 2.37, HBA 10, HBD 0, PSA 131.88, QED 0.22
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCNCc4ccccc4)CC3)cccc21
InChIKey: NBBRVXGVAVZCJM-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 = 2211 nM (pChEMBL 5.659999847412109)
Descriptors: MW 502.68, ALogP 4.57, HBA 6, HBD 1, PSA 57.58, QED 0.32
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)CCc2ccccc2)cc1
InChIKey: IZGLCNWFSYVAKH-YSYXNDDBSA-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 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.51, ALogP 4.28, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): C[C@@H](c1cccc(O)c1)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIKey: UHEQNWGXIQUUOV-ZDUSSCGKSA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 375.43, ALogP 3.71, HBA 6, HBD 2, PSA 91.24, QED 0.72
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)ccc1F
InChIKey: YGAQJVYCLILFBJ-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: PVXYYWORFYROCX-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 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 553.08, ALogP 4.72, HBA 6, HBD 4, PSA 116.72, QED 0.3
Compound (SMILES): O=C(NCc1ncc(-c2ccc(Cl)cc2)[nH]1)C1=Cc2ccccc2OC1
InChIKey: VMBLIFIJRCJLIG-UHFFFAOYSA-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 365.82, ALogP 3.82, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): COc1ccc(-c2cn3nc(-c4ccc(S(N)(=O)=O)cc4)sc3n2)cc1
InChIKey: XOROYJAKDAWFBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.46, ALogP 2.78, HBA 7, HBD 1, PSA 99.58, QED 0.58
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(NS(C)(=O)=O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: OPSONJKOCBCHTM-FQEVSTJZSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.56, ALogP 3.9, HBA 6, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc(CCC(=O)O)cc4O3)cc2C2=CCCC2(C)C)c1
InChIKey: OGDSDKDUKYHYAZ-UHFFFAOYSA-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 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 500.61, ALogP 7.79, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1
InChIKey: XKWIJYQQFHISGK-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 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.6, ALogP 4.35, HBA 8, HBD 3, PSA 131.5, QED 0.14
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCC(=O)O)cc12
InChIKey: ZMWBONZSOYCDNM-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 325.43, ALogP 4.3, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CC1(C)C(=O)N(C2CCCCC2)c2nc(Nc3cccc(N4CCNCC4)c3)ncc21
InChIKey: LOZGENZISGZHOI-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.56, ALogP 3.59, HBA 6, HBD 2, PSA 73.39, QED 0.79
Compound (SMILES): CN(C)CCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: NKJYYWGDGSKPEW-LPYMAVHISA-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 471.5, ALogP 1.71, HBA 10, HBD 0, PSA 146.44, QED 0.26
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3csc4ccccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: WFPKZCSWKHZBMW-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 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 515.47, ALogP 5.35, HBA 7, HBD 0, PSA 50.6, QED 0.31
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: SIPXZVBYDZYCJQ-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 519.6, ALogP 4.05, HBA 9, HBD 2, PSA 120.5, QED 0.13
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: YMGOCZZVGKTJLG-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 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.51, ALogP 3.89, HBA 7, HBD 2, PSA 82.62, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(F)cc4)nc3s2)cc1
InChIKey: FHGVCKLKQFMGFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 374.42, ALogP 2.91, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O
InChIKey: AZDOCGCSSHUVCW-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected High 5 insect cells using kynuramine as substrate incubated for 30 mins by spectrofluorometric method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.48, ALogP 3.72, HBA 6, HBD 1, PSA 79.31, QED 0.58
Compound (SMILES): C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: YEUSGXFRXSLYPA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.96, ALogP 4.46, HBA 8, HBD 2, PSA 82.62, QED 0.3
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2n1
InChIKey: NJETXHOGHMMTEB-KPKJPENVSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 276.3, ALogP 3.03, HBA 4, HBD 1, PSA 74.59, QED 0.75
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccccc1
InChIKey: MADTVHUKJREECX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 65960 nM (pChEMBL 4.179999828338623)
Descriptors: MW 369.47, ALogP 4.64, HBA 3, HBD 2, PSA 53.49, QED 0.66
Compound (SMILES): Cc1ccc(-c2cn3nc(-c4ccc(S(N)(=O)=O)cc4)sc3n2)cc1
InChIKey: SBSAHJVUNNJJHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 370.46, ALogP 3.08, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3ccc(-c4ccccc4)cc3)c2s1
InChIKey: UVRRDWQINLOLQQ-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 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 401.53, ALogP 6.19, HBA 3, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): O=c1ccc(OCCCN2CCN(Cc3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: RWHYEHYPRKFBDK-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 473.4, ALogP 4.13, HBA 6, HBD 0, PSA 50.6, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3c(OC)cncc3cc(C(N)=O)c21
InChIKey: XVSFEEKLBPRHRF-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.34, ALogP 2.99, HBA 4, HBD 2, PSA 90.23, QED 0.61
Compound (SMILES): O=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GLRJTGHEAQPOOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from recombinant human 5-HT7A receptor expressed in CHOK1 cell membranes after 40 mins by liquid scintillation counting method
Measurement: Ki = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 436.99, ALogP 4.56, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1OC
InChIKey: RNQGKQSSCCGNPY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 469.42, ALogP 4.62, HBA 7, HBD 1, PSA 91.16, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4cccc([N+](=O)[O-])c4)n3n2)cc1
InChIKey: JYTIIKDIKWQAHS-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 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: VFHKIABQXHFFPR-VXKWHMMOSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 438.51, ALogP 3.22, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCC3)cc2O)cc1
InChIKey: DYYGMZIYOXBTFZ-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected High 5 insect cells using kynuramine as substrate incubated for 30 mins by spectrofluorometric method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 380.44, ALogP 3.95, HBA 5, HBD 1, PSA 70.08, QED 0.63
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C(OC)C2CC2)c1
InChIKey: KZKWCIQVXAKUIX-WZWQRFCSSA-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 by HTRF assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 530.64, ALogP 7.63, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): CCC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: UTOQHWNLYUHTJQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.97, ALogP 4.77, HBA 7, HBD 2, PSA 82.62, QED 0.52
Compound (SMILES): C=CC(=O)Oc1ccccc1Nc1nc(Nc2cccc(N3CCOCC3)c2)ncc1Cl
InChIKey: NGMAFXVXLJNKNC-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.91, ALogP 4.55, HBA 8, HBD 2, PSA 88.61, QED 0.31
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: DHTIEPUWNIRXPY-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 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 579.77, ALogP 5.93, HBA 7, HBD 1, PSA 70.47, QED 0.23
Compound (SMILES): COc1ccc(N2CCN(CCCOc3ccc(=O)n(-c4ccc(Cl)c(Cl)c4)n3)CC2)cc1
InChIKey: IDVFLIWLLOAZQZ-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 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 489.4, ALogP 4.14, HBA 7, HBD 0, PSA 59.83, QED 0.44
Compound (SMILES): CCCCC/C=C/C(=O)CCc1ccc(OC)c(OC)c1
InChIKey: NBXXCGNHVWDCHB-CMDGGOBGSA-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 = 11270 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.4, ALogP 4.34, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): COc1cccc2c1[nH]c1c3ccncc3cc(C(N)=O)c21
InChIKey: GQBQUBULFDQKBM-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 291.31, ALogP 2.98, HBA 3, HBD 2, PSA 81, QED 0.6
Compound (SMILES): O=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: ZNABTQZRXWSHES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from recombinant human 5-HT7A receptor expressed in CHOK1 cell membranes after 40 mins by liquid scintillation counting method
Measurement: Ki = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 416.57, ALogP 3.9, HBA 5, HBD 0, PSA 41.37, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4cccc(Br)c4)nc3s2)cc1
InChIKey: CMBCEUZWYBBPAF-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 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(C(F)F)c2)ncc1Cl
InChIKey: JDBLJGQEXWERKN-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.78, ALogP 4.38, HBA 7, HBD 2, PSA 93.96, QED 0.57
Compound (SMILES): COc1cccc2c1OCC(C(=O)NCc1ncc(-c3ccc(Cl)cc3)[nH]1)=C2
InChIKey: AKVQHNBBZBHJHD-UHFFFAOYSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 395.85, ALogP 3.83, HBA 4, HBD 2, PSA 76.24, QED 0.69
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccn1
InChIKey: WBWLQGYBHWVMKE-DHRITJCHSA-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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 491.49, ALogP 2.74, HBA 10, HBD 0, PSA 156.09, QED 0.21
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(OCC=C(C)C)c(OC)c1
InChIKey: XTDSTOFIWVREAP-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 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 362.51, ALogP 4.87, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccccn1)c1cnn2ccc(C#N)cc12
InChIKey: QUOIBHFHLNBGGV-OGLMXYFKSA-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 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 518.56, ALogP 3.19, HBA 10, HBD 0, PSA 150.1, QED 0.2
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccccc1Cl
InChIKey: UPBAPPUQVHJHCB-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 482.94, ALogP 4.81, HBA 7, HBD 0, PSA 73.39, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: QVCWJIWRPGTNSS-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 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 635.88, ALogP 7.49, HBA 7, HBD 1, PSA 70.47, QED 0.14
Compound (SMILES): CN(CCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: FCUSNDJMENFTMM-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 540.61, ALogP 1.93, HBA 11, HBD 0, PSA 149.68, QED 0.21
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccn1
InChIKey: QIGFDKVDGDNYSS-LGJNPRDNSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.51, ALogP 2.78, HBA 10, HBD 1, PSA 158.89, QED 0.22
Compound (SMILES): COc1cc([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: NVTFNOJXPJWMLH-PMACEKPBSA-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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 474.56, ALogP 3.29, HBA 7, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(C)cc2)C(=O)OC)cc1
InChIKey: YRCLBMPUGFFZIL-WBPHRXDCSA-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 397.52, ALogP 4.38, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCNCc4ccccc4)CC3)cccc21
InChIKey: CWITYEQBZKMPKP-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 = 4405 nM (pChEMBL 5.360000133514404)
Descriptors: MW 516.71, ALogP 4.96, HBA 6, HBD 1, PSA 57.58, QED 0.29
Compound (SMILES): CN(CCCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIKey: LRYIOSWYNHIQPO-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 = 3071 nM (pChEMBL 5.510000228881836)
Descriptors: MW 530.74, ALogP 5.3, HBA 6, HBD 0, PSA 48.79, QED 0.25
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCN(C)C)c1cnn2ccc(Br)cc12
InChIKey: OSSKMBRJARMVDN-OEAKJJBVSA-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 538.43, ALogP 2.71, HBA 9, HBD 1, PSA 125.45, QED 0.25
Compound (SMILES): Clc1cccc(N2CCN(CCCCCOc3cc(-c4ccccc4)ncn3)CC2)c1
InChIKey: ZMSVGVIZHOLOMQ-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 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 436.99, ALogP 5.17, HBA 5, HBD 0, PSA 41.49, QED 0.43
Compound (SMILES): COc1ccc(-c2csc3nc(-c4ccc(S(N)(=O)=O)cc4)nn23)cc1
InChIKey: RHIHLJRYWPATPR-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 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.46, ALogP 2.78, HBA 7, HBD 1, PSA 99.58, QED 0.58
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCNCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: CZWZZEUKNASAHM-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 579.12, ALogP 4.98, HBA 6, HBD 4, PSA 102.73, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: VIBPMRINJNDJKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from recombinant human 5-HT7A receptor expressed in CHOK1 cell membranes after 40 mins by liquid scintillation counting method
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 436.99, ALogP 4.56, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1F
InChIKey: OORCDDHVHSZICM-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 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(F)cc2)C(=O)OC)cc1
InChIKey: AYRYEYLUDKEVTH-VXNXSFHZSA-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 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 401.48, ALogP 4.21, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCC(=O)O)sc12
InChIKey: ZQBNOKVAXDOHIF-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 325.43, ALogP 4.3, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): c1ccc(CN2CCN(CCCCCOc3cc(-c4ccccc4)ncn3)CC2)cc1
InChIKey: VQBXXYGTDIPCFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from recombinant human 5-HT7A receptor expressed in CHOK1 cell membranes after 40 mins by liquid scintillation counting method
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 416.57, ALogP 4.51, HBA 5, HBD 0, PSA 41.49, QED 0.45
Compound (SMILES): CC(C)=CCCC(C)[C@H]1CC=C(C)C(O)[C@H]1O
InChIKey: SDAWXTDBEYZMMX-CPWXKJDLSA-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 238.37, ALogP 3.06, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): CCCCC/C=C/C(=O)CCc1ccc(OC(C)=O)c(OC)c1
InChIKey: UMPBPDLXVPCHRQ-CMDGGOBGSA-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 = 29470 nM (pChEMBL 4.53000020980835)
Descriptors: MW 318.41, ALogP 4.26, HBA 4, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc([N+](=O)[O-])cc4)nc3s2)cc1
InChIKey: RKKVZDFFTSEMRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: HHWYFTNQJISJLG-SFTDATJTSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(/C(C#N)=C(\N)c3cccnc3)c2c1
InChIKey: LUUWOTXLVLEYTC-VKAVYKQESA-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 290.33, ALogP 2.92, HBA 4, HBD 2, PSA 87.72, QED 0.73
Compound (SMILES): CCCCCC(CC(=O)CCc1ccc(OC(C)=O)c(OC)c1)OC(C)=O
InChIKey: PBYHUELMIHUJFS-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 = 27620 nM (pChEMBL 4.559999942779541)
Descriptors: MW 378.47, ALogP 4.02, HBA 6, HBD 0, PSA 78.9, QED 0.31
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCn2cnc(-c3ccccc3)cc2=O)CC1
InChIKey: DLXNDWPBEFAPHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from recombinant human 5-HT7A receptor expressed in CHOK1 cell membranes after 40 mins by liquid scintillation counting method
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 446.6, ALogP 4.3, HBA 6, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: FXJNCIZGQFVQLF-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of human PDE1A using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.78, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1ccc(OC)c([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: GJEOIPWOOVXMSD-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 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.51, ALogP 3.22, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3ccc(C(F)(F)F)cc3)c2s1
InChIKey: RUXOXYWHXQUSCO-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 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.43, ALogP 5.54, HBA 3, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CN(CCN1CCOCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: PJBLMNWKWHJQJT-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 526.58, ALogP 1.54, HBA 11, HBD 0, PSA 149.68, QED 0.23
Compound (SMILES): COc1ccc(F)c(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2)c1
InChIKey: VXXMODCVCHGPFW-ISHFZTIBSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3cccc(-c4ccccc4)c3)c2s1
InChIKey: WAKDBPOCXFMNBD-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 401.53, ALogP 6.19, HBA 3, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccccc1Sc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: WLPZVROMYYYGCR-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 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 481.03, ALogP 4.9, HBA 7, HBD 2, PSA 73.39, QED 0.37