lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(C(C)(C)C)c1O
InChIKey: PGFWZTBYEKWFGQ-FGSUIDRYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.61, ALogP 2.39, HBA 10, HBD 5, PSA 145.78, QED 0.34
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWCLKOCYGIQUJU-UGCAPWQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.64, ALogP 2.15, HBA 10, HBD 5, PSA 154.65, QED 0.32
Compound (SMILES): O=S(=O)(O)C[C@H]1C(O[C@@H]2C(O)[C@H](C[C@@H]3[C@@H]4OC[C@H]3OC[C@@H]4O)O[C@H](CO)[C@@H]2OS(=O)(=O)O)O[C@@H]2CO[C@H]1[C@H]2OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: KMVMWERUQZGGDY-OVKFURDVSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 770.73, ALogP -6.34, HBA 20, HBD 9, PSA 333.42, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(-c5ccccc5)cc4)n3n2)cc1
InChIKey: KJSDXGKJLVBKGD-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 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 432.53, ALogP 4.44, HBA 6, HBD 1, PSA 90.35, QED 0.45
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@@H](C)C(=O)O)cc4O3)cc2)c1
InChIKey: VXXMODCVCHGPFW-YEDHMYMQSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@@H](C)C(=O)O)cc4O3)nc2)c1
InChIKey: NKFHWFKTJZPFPV-BTBRQUNUSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): N#C/C(=C/c1cccnc1)c1c[nH]c2ccccc12
InChIKey: YMYYQRZCCKBFBE-JYRVWZFOSA-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 245.29, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): CN(CCN)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: QPTBMDPOZNSWEZ-WSDLNYQXSA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.49, ALogP 1.16, HBA 10, HBD 1, PSA 163.23, QED 0.3
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)c(OC)c3)n2)cc1
InChIKey: KWDBAVJBAYGIMP-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 431.45, ALogP 3.61, HBA 8, HBD 1, PSA 100.39, QED 0.48
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)O)c3)n(C)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: RSGIEHXOEKBXKV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 633.58, ALogP 8.08, HBA 6, HBD 2, PSA 98.38, QED 0.16
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: TZPOVCKUSGTABO-MDWZMJQESA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 368.43, ALogP 3.8, HBA 5, HBD 1, PSA 70.08, QED 0.62
Compound (SMILES): O=C(O)CCCNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIKey: YWCXAQVRBWFDCR-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 375.49, ALogP 5.68, HBA 3, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): COc1ccc(F)c(-c2ccc([C@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2)c1
InChIKey: VXXMODCVCHGPFW-WDXFSKPBSA-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: SCMLGVPMSXTUNC-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.97, ALogP 4.49, HBA 7, HBD 3, PSA 85.42, QED 0.44
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIKey: ZJDZRYSPJVZFQT-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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): Cc1c(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn(-c2ccc(Cl)c(Cl)c2)c(=O)c1C
InChIKey: AATQZRYKNHNEDJ-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 545.44, ALogP 6.08, HBA 7, HBD 0, PSA 73.39, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccccc1[N+](=O)[O-]
InChIKey: WWNGBNTXFPMNQC-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 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 386.37, ALogP 3.49, HBA 7, HBD 1, PSA 115.84, QED 0.41
Compound (SMILES): CN(CCn1ccnc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: QXDGRWHIMSRKBI-AFUMVMLFSA-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 507.54, ALogP 2.1, HBA 11, HBD 0, PSA 155.03, QED 0.19
Compound (SMILES): CC1(C)C(=O)N(c2ccccc2)c2nc(Nc3ccccc3)ncc21
InChIKey: WSEYPLGYXGUCPX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.18, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNc3cccc(CC(=O)O)c3)cc12
InChIKey: NQHKWYIATNUDKV-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 401.53, ALogP 6.37, HBA 3, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCC(C)C(=O)O)sc12
InChIKey: XMYKJYXHQVRWEV-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 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 353.49, ALogP 4.94, HBA 3, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)OC)cc1
InChIKey: OOSKSCNRPHFQNM-RXJZEZJSSA-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 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 397.52, ALogP 4.64, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1
InChIKey: AKLYSRCTBBMCDZ-ZZHFZYNASA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 446.52, ALogP 6.54, HBA 3, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)cc1
InChIKey: LIOGFUGTDWLVAP-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 482.94, ALogP 4.81, HBA 7, HBD 0, PSA 73.39, QED 0.35
Compound (SMILES): CC(C)[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3ccccc3)nc21
InChIKey: OZDSTDXOAUEHIH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 3.89, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ccc(F)cc3c12
InChIKey: MHURZKJMJCNXDR-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 261.26, ALogP 3.88, HBA 2, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCCCC(=O)O)cc12
InChIKey: RKGSRYRHSHQAIK-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 353.49, ALogP 5.09, HBA 3, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C/CCCO2
InChIKey: OSLSJEGJCLYVFN-NSCUHMNNSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of Lys-plasmin (unknown origin) using Tosyl-Gly-Pro-Lys-4-nitranilide as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 527.63, ALogP 3.89, HBA 9, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccccn3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: AFXWVOVMMKFRCZ-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.37, ALogP 3.53, HBA 7, HBD 0, PSA 63.49, QED 0.5
Compound (SMILES): COc1cccc2c1OCC(C(=O)NCc1ncc(-c3ccc(F)cc3)[nH]1)=C2
InChIKey: RAJDZTMOAFQUGY-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 379.39, ALogP 3.32, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: FZNAHZCVWVQRSJ-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 649.91, ALogP 7.88, HBA 7, HBD 1, PSA 70.47, QED 0.13
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3ccccc32)c2nc(Nc3cccnc3)ncc21
InChIKey: APKZTNIHDKUHTG-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.44, ALogP 3.93, HBA 5, HBD 1, PSA 71.01, QED 0.76
Compound (SMILES): CCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: GDRKZARFCIYVCI-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 266.34, ALogP 2.45, HBA 4, HBD 2, PSA 66.76, QED 0.76
Compound (SMILES): CN(CCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIKey: JSDWYKAIOMNQMQ-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 = 1951 nM (pChEMBL 5.710000038146973)
Descriptors: MW 488.66, ALogP 4.13, HBA 6, HBD 0, PSA 48.79, QED 0.37
Compound (SMILES): O=C(O)CNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIKey: YLYIQDOAPTZMNN-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.44, ALogP 4.9, HBA 3, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): COc1ccc2c(-c3ccncc3)c[nH]c2n1
InChIKey: TZFBRBFUNGMUNQ-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COCc1cc(C2CCc3ccc([C@@H](CC(=O)O)C4CC4)cc3O2)ccc1-c1cc(OC)ccc1F
InChIKey: JIVOYFAQIMQUAN-ALLRNTDFSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 490.57, ALogP 6.68, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): O=C(O)CCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIKey: YKMVULOFOTWSES-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 361.47, ALogP 5.29, HBA 3, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ccc(Cl)cc3c12
InChIKey: UADKXECVNWPEOG-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.71, ALogP 4.39, HBA 2, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCC/C=C\CCO2
InChIKey: ZVYLYYBRLJOHMS-RQOWECAXSA-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 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 527.63, ALogP 3.89, HBA 9, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): NC(CNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1)C(=O)O
InChIKey: VCEDNYUWRYIFLD-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.48, ALogP 4.22, HBA 4, HBD 3, PSA 75.35, QED 0.47
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCN1CCOCC1
InChIKey: AZJHDRSPNKBZGF-MFKUBSTISA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 512.55, ALogP 1.51, HBA 11, HBD 1, PSA 158.47, QED 0.25
Compound (SMILES): Cc1cccc(N2CCN(CCCOc3ccc(=O)n(-c4ccc(Cl)c(Cl)c4)n3)CC2)c1C
InChIKey: QSROKSRHRICBOT-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 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 487.43, ALogP 4.75, HBA 6, HBD 0, PSA 50.6, QED 0.45
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: NHDULJUDNAJCLP-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccc(F)cc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: ANAAEVFNRAOJLN-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 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 477.37, ALogP 4.27, HBA 6, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): CCCCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-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 = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): COc1cccc2c1OCC(C(=O)N1CCC[C@H]1c1ncc(-c3ccc(Cl)cc3)[nH]1)=C2
InChIKey: NROJVDXUALAQBY-FQEVSTJZSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.91, ALogP 4.88, HBA 4, HBD 1, PSA 67.45, QED 0.63
Compound (SMILES): O=C(O)Cc1ccc(NCc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)cc1
InChIKey: NSVDAPCCMZJNJR-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 6.96, HBA 3, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2OC(F)(F)F)c1
InChIKey: FYIURXKHQHFZAH-XADRRFQNSA-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 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 530.51, ALogP 7.43, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): O=c1ccc(OCCCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: UTRVZYIOIFYJIT-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 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 545.44, ALogP 6.25, HBA 7, HBD 0, PSA 73.39, QED 0.23
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccccc3)n2)cc1
InChIKey: XQZCDMHOPAXVJP-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 = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 383.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CN(CCc1cccnc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: WDTIVBPVYKJXBJ-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 518.56, ALogP 2.84, HBA 10, HBD 0, PSA 150.1, QED 0.19
Compound (SMILES): CCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-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 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): Cc1nc(OCCCCCN2CCN(c3ccccc3)CC2)c2ccccc2n1
InChIKey: VHSHFMLUPGDBON-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 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 390.53, ALogP 4.31, HBA 5, HBD 0, PSA 41.49, QED 0.54
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCc3ccc(C(=O)O)cc3)sc12
InChIKey: UFRROIBRJQDNPO-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 401.53, ALogP 6.12, HBA 3, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C2=CCCC2(C)C)c1
InChIKey: WTTTUVQKBWSSEH-BSXJZHEVSA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 540.68, ALogP 8.74, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: TUYDDIWQXWTNSW-UHFFFAOYSA-N
Target: tRNA-dihydrouridine(20) synthase [NAD(P)+]-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NX74
Assay: Inhibition of PF-06422899 binding to recombinant C-terminal FLAG-tagged DUS2L (unknown origin) expressed in HEK293T cells after 1 hr by gel-based ABPP assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.79, ALogP 4.3, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): CN(CCc1ccccn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: VWPPTJMNNYKWGI-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 518.56, ALogP 2.84, HBA 10, HBD 0, PSA 150.1, QED 0.19
Compound (SMILES): N#Cc1cc2ccccc2c2[nH]c3ccccc3c12
InChIKey: LKAJNNCDRHAKRS-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 242.28, ALogP 4.35, HBA 1, HBD 1, PSA 39.58, QED 0.49
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: IUHLOLZVDWRWFT-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 = 8.21 nM (pChEMBL 8.09000015258789)
Descriptors: MW 424.98, ALogP 4.35, HBA 5, HBD 0, PSA 41.37, QED 0.53
Compound (SMILES): CC1(C)C(=O)N(C2CCCCC2)c2nc(Nc3cccnc3)ncc21
InChIKey: MSSPNGWPXHMXFZ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin)
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.43, ALogP 3.57, HBA 5, HBD 1, PSA 71.01, QED 0.93
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCC(C)C(=O)O)cc12
InChIKey: NVUYHNVPVWAXFL-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 353.49, ALogP 4.94, HBA 3, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): O=C(O)CCCCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIKey: QGXDQDJOTGQUGW-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.52, ALogP 6.07, HBA 3, HBD 2, PSA 49.33, QED 0.36
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)c(Cl)c1
InChIKey: JOQJXCCHSGZUTC-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.93, ALogP 4.95, HBA 7, HBD 0, PSA 73.39, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MZVXIBANHYWBKM-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 513.62, ALogP 3.07, HBA 7, HBD 4, PSA 156.41, QED 0.17
Compound (SMILES): C=CC(=O)NC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)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: MWULFOCTLISUDK-SLAXOHTASA-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 2601.01
Compound (SMILES): O=C(O)CCCCNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIKey: DOOZBFNXMHQNIG-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 389.52, ALogP 6.07, HBA 3, HBD 2, PSA 49.33, QED 0.36
Compound (SMILES): O=C(O)C1CN(Cc2cc3cccc(-c4ccc5ccccc5c4)c3s2)C1
InChIKey: GJSYNURNVITNAX-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 373.48, ALogP 5.24, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): N#Cc1cc2ncccc2c2[nH]c3ccccc3c12
InChIKey: VOQLQOPHHSWZBQ-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(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc(F)cc1C(F)(F)F
InChIKey: WBLAAOYAEKZCRC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 52380 nM (pChEMBL 4.28000020980835)
Descriptors: MW 455.46, ALogP 5.8, HBA 3, HBD 2, PSA 53.49, QED 0.39
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(O)cc3)n2)cc1
InChIKey: VZJNOIQBYQXEEZ-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.45, ALogP 4.24, HBA 6, HBD 2, PSA 92.93, QED 0.51
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): O=C(C1=Cc2ccccc2OC1)N1CCC[C@H]1c1ncc(-c2cccnc2)[nH]1
InChIKey: CMQPYONNUSPDRN-IBGZPJMESA-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.43, ALogP 3.61, HBA 4, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): O=C(O)C1CN(Cc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)C1
InChIKey: PQTJBCHIJUZFPZ-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.48, ALogP 5.24, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): Cc1ccc(-n2nc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2=O)cc1
InChIKey: OOFUYMWCXSZCMQ-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 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 462.53, ALogP 4.47, HBA 7, HBD 0, PSA 73.39, QED 0.38
Compound (SMILES): CC1(C)CC2CC(C)(CN2c2ncnc3[nH]cnc23)C1
InChIKey: JWPIQIKLBJGZHZ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 15 mins by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 271.37, ALogP 2.76, HBA 4, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): COc1ccc(-c2cnc(CNC(=O)C3=Cc4ccccc4OC3)[nH]2)cc1
InChIKey: PSPXFDPQZZDHAA-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 361.4, ALogP 3.18, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1
InChIKey: XYDVHKCVOMGRSY-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 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 266.37, ALogP 3.98, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): COc1ccc(-c2cnc(CNC(=O)C3=Cc4cccc(OC)c4OC3)[nH]2)cc1
InChIKey: BRBJSZIHUVWDAJ-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 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.43, ALogP 3.19, HBA 5, HBD 2, PSA 85.47, QED 0.67
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
InChIKey: YDYOZLWYBAEKHN-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 = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 557.76, ALogP 4.25, HBA 7, HBD 1, PSA 60.82, QED 0.33
Compound (SMILES): O=C(O)CCCCNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIKey: BAJHFEOPASJFRJ-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 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.52, ALogP 6.07, HBA 3, HBD 2, PSA 49.33, QED 0.36
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2[C@H](OC)C(C)(C)C)c1
InChIKey: PTCZSOCIYQRSGB-XHPKOSCESA-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 546.68, ALogP 8.27, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc(C(F)(F)F)cc1
InChIKey: ARKAWIUZGYLJJK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 99140 nM (pChEMBL 4)
Descriptors: MW 437.47, ALogP 5.66, HBA 3, HBD 2, PSA 53.49, QED 0.52
Compound (SMILES): CN(Cc1cccnc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: VZUIUZAIADXPHJ-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.53, ALogP 2.8, HBA 10, HBD 0, PSA 150.1, QED 0.2
Compound (SMILES): CCCCC/C=C/CCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: LDOLPUAXOMUBJT-BQYQJAHWSA-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 = 67120 nM (pChEMBL 4.170000076293945)
Descriptors: MW 348.48, ALogP 4.57, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): COc1ccc2[nH]c3c4ccncc4cc(C#N)c3c2c1
InChIKey: PAHHKMMVQJCPJI-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCOc2cc(-c3ccccc3)ncn2)CC1
InChIKey: ONVWCQMGUMBDFG-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 = 6.96 nM (pChEMBL 8.15999984741211)
Descriptors: MW 446.6, ALogP 4.91, HBA 6, HBD 0, PSA 50.72, QED 0.39
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CN3CC(C(=O)O)C3)cc12
InChIKey: QQCYMYMAUGGCIK-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 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 351.47, ALogP 4.65, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O
InChIKey: ZOFSEEJXNLTOSW-MDWZMJQESA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 420.51, ALogP 4.87, HBA 5, HBD 1, PSA 70.08, QED 0.55
Compound (SMILES): Cc1cccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIKey: NUIFHMPTQLPLND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly (Glu:Tyr) as substrate measured for 1.5 hrs by oregon green 488 dye-based fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 374.49, ALogP 4.02, HBA 6, HBD 2, PSA 56.32, QED 0.7
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(C#N)c21
InChIKey: UVJQEKJPAVSBTA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): CN(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: LFADBPDMADBCBT-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected High 5 insect cells using kynuramine as substrate incubated for 30 mins by spectrofluorometric method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 354.41, ALogP 3.41, HBA 5, HBD 1, PSA 70.08, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KDRPKUCDDNAHNC-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 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 485.57, ALogP 2.29, HBA 7, HBD 4, PSA 156.41, QED 0.2