lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(O)c1)c(C#N)c2N1CCOCC1
InChIKey: YYAJASOJPAGEQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged p110gamma (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 23640 nM (pChEMBL 4.630000114440918)
Descriptors: MW 435.55, ALogP 3.42, HBA 6, HBD 1, PSA 75.86, QED 0.74
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(OC)c1)c(C#N)c2N1CCOCC1
InChIKey: DPGTVVMMQHTXDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged p110gamma (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 18480 nM (pChEMBL 4.730000019073486)
Descriptors: MW 449.58, ALogP 3.73, HBA 6, HBD 0, PSA 64.86, QED 0.65
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)cc1)c(C#N)c2N1CCOCC1
InChIKey: CHICMFYIXIIXQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged p110gamma (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 12570 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.58, ALogP 3.73, HBA 6, HBD 0, PSA 64.86, QED 0.65
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(O)c1)c(C#N)c2N1CCOCC1
InChIKey: AWYJUKXNMJGCKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged p110gamma (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 26870 nM (pChEMBL 4.570000171661377)
Descriptors: MW 465.58, ALogP 3.43, HBA 7, HBD 1, PSA 85.09, QED 0.68
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(OC)c1)c(C#N)c2N1CCOCC1
InChIKey: LDIUASMGLBAAFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged p110gamma (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 15560 nM (pChEMBL 4.809999942779541)
Descriptors: MW 479.61, ALogP 3.74, HBA 7, HBD 0, PSA 74.09, QED 0.6
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JDRIHSSGXXPQER-LURJTMIESA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA relaxation assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 506.18, ALogP 2.7, HBA 5, HBD 4, PSA 124.18, QED 0.46
Compound (SMILES): Cl.O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIKey: KZRCYRFDOFTBHY-BTQNPOSSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Competitive inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.91, ALogP 3.34, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: QWZZJNNQJSVEEN-OCOZRVBESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 368.46, ALogP 4.5, HBA 3, HBD 1, PSA 57.06, QED 0.73
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1ccc(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: WOOHCDFWINCKHH-OCEACIFDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 386.45, ALogP 4.64, HBA 3, HBD 1, PSA 57.06, QED 0.71
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1cc(F)c(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: WWZCKJOSLFFMMU-CYYJNZCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 long receptor expressed in CHO cell membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.44, ALogP 4.78, HBA 3, HBD 1, PSA 57.06, QED 0.53
Compound (SMILES): COc1cc(CCNCc2cccc3c2OCO3)c(OC)cc1Br
InChIKey: ZARWKXFCGDTLHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor by PDSP assay
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 394.27, ALogP 3.53, HBA 5, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): COc1cc(CCNCc2cccc3c2OCC3)c(OC)cc1Br
InChIKey: QBSWOTCICIQFIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2C receptor expressed in HEK293 cells preincubated for 1 hr at 37 degC followed by incubated for 15 mins at room temperature by IP-One assay
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 392.29, ALogP 3.73, HBA 4, HBD 1, PSA 39.72, QED 0.73
Compound (SMILES): COc1cc(CCNCc2c(OC)cccc2OC)c(OC)cc1Br
InChIKey: LTMHOYKRAWHOMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2C receptor expressed in HEK293 cells preincubated for 1 hr at 37 degC followed by incubated for 15 mins at room temperature by IP-One assay
Measurement: EC50 = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 410.31, ALogP 3.82, HBA 5, HBD 1, PSA 48.95, QED 0.64
Compound (SMILES): COc1cc(CCNCc2cccc(OC)c2F)c(OC)cc1Br
InChIKey: GXBUJLFNLNQTNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2C receptor expressed in HEK293 cells preincubated for 1 hr at 37 degC followed by incubated for 15 mins at room temperature by IP-One assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.27, ALogP 3.95, HBA 4, HBD 1, PSA 39.72, QED 0.68
Compound (SMILES): COc1cc(CCNCc2cccc(OC)c2O)c(OC)cc1Br
InChIKey: ITHRILISLCBUSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2C receptor expressed in HEK293 cells preincubated for 1 hr at 37 degC followed by incubated for 15 mins at room temperature by IP-One assay
Measurement: EC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 396.28, ALogP 3.51, HBA 5, HBD 2, PSA 59.95, QED 0.67
Compound (SMILES): COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1
InChIKey: NFOSUSKGYPPAMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as beta arrestin-2 recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.28, ALogP 3.81, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): COc1cc(CCNCc2cccc(O)c2)c(OC)cc1Br
InChIKey: MZWUFGTUXRBVNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as beta arrestin-2 recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.26, ALogP 3.5, HBA 4, HBD 2, PSA 50.72, QED 0.74
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: DCPPWKFRGIUQDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.4, ALogP 3.84, HBA 5, HBD 2, PSA 68.7, QED 0.55
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1C2
InChIKey: UXVSPCRUHCDGHS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 510.46, ALogP 4.87, HBA 4, HBD 2, PSA 55.81, QED 0.37
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3ccccc3c12
InChIKey: JXJSVFUEFQUINC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 262.27, ALogP 3.57, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1
InChIKey: ADEPEJRBGJHFFA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 4.87, HBA 2, HBD 2, PSA 65.98, QED 0.53
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3ccc(C(F)(F)F)cc3c12
InChIKey: NGNLQRJYJYGKEG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.26, ALogP 4.59, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3ccc([N+](=O)[O-])cc3c12
InChIKey: HGWMOAFKVPUTHT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.26, ALogP 3.48, HBA 4, HBD 2, PSA 109.12, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1
InChIKey: ZOYFHKSBGNUZAO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.88, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1
InChIKey: KUXATRZLTYYNKW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 3.27, HBA 3, HBD 3, PSA 103.28, QED 0.53
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3ccc(Cl)cc3c12
InChIKey: NNDIINYNYQTYFO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.61, ALogP 4.83, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Cl)cccc3c12
InChIKey: ABRIIMZXUFHPCH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 296.71, ALogP 4.22, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Br)cccc3c12
InChIKey: PCUWPDUAQBAWHT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.16, ALogP 4.33, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): COc1cccc2c1[nH]c1c3ccccc3nc(C(=O)O)c21
InChIKey: TWECFLXNJZAZBE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 292.29, ALogP 3.58, HBA 3, HBD 2, PSA 75.21, QED 0.59
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(F)c3[nH]c21
InChIKey: UWOGNCRXEQLSQQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 310.28, ALogP 3.72, HBA 3, HBD 2, PSA 75.21, QED 0.59
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21
InChIKey: WXMYTQDKBPDSSR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 326.74, ALogP 4.23, HBA 3, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Br)c3[nH]c21
InChIKey: ARYGGCNDASPYNG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 371.19, ALogP 4.34, HBA 3, HBD 2, PSA 75.21, QED 0.55
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(I)c3[nH]c21
InChIKey: NNSGCMOBDRALMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.19, ALogP 4.18, HBA 3, HBD 2, PSA 75.21, QED 0.48
Compound (SMILES): O=C(O)c1nc2cc(Cl)ccc2c2[nH]c3c(Cl)cccc3c12
InChIKey: XRQCWSSAUMCSQV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 331.16, ALogP 4.87, HBA 2, HBD 2, PSA 65.98, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21
InChIKey: GZABGNNMQYCDLS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 340.77, ALogP 4.62, HBA 3, HBD 2, PSA 75.21, QED 0.57
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(F)cccc3c12
InChIKey: REHULOMJRMEOTO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.15, ALogP 4.31, HBA 2, HBD 2, PSA 65.98, QED 0.46
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Cl)cccc3c12
InChIKey: WGBRJADREQKUMW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 422.61, ALogP 4.83, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Br)cccc3c12
InChIKey: WYQPGNJIFZHADC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.06, ALogP 4.93, HBA 2, HBD 2, PSA 65.98, QED 0.39
Compound (SMILES): COc1ccc2nc(C(=O)O)c3c4cccc(Cl)c4[nH]c3c2c1
InChIKey: JWICEQLMDWKZGQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 326.74, ALogP 4.23, HBA 3, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)c1
InChIKey: VCFPJHJKTXRDGD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 402.84, ALogP 5.9, HBA 3, HBD 2, PSA 75.21, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)cc1
InChIKey: RXWMALGCZKYSQY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 402.84, ALogP 5.9, HBA 3, HBD 2, PSA 75.21, QED 0.39
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: DIVBIWIDMRSEHZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 620.72, ALogP 5.34, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): Cc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)=C3c2ccc(O)cc2)c1
InChIKey: YOCBJVZWBKOHSG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 620.72, ALogP 5.34, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): Cc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)NO)cc1)=C2c1ccc(O)cc1
InChIKey: NZMKLSKDPIRQSD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 620.72, ALogP 5.34, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): COc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)NO)cc1)=C2c1ccc(O)cc1
InChIKey: YHHOQWQVGLXXDM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 636.72, ALogP 5.04, HBA 9, HBD 4, PSA 160.49, QED 0.08
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(F)cc4)C2O3)cc1)NO
InChIKey: LIYSSIOKBQZJDM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 624.69, ALogP 5.18, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Br)cc4)C2O3)cc1)NO
InChIKey: QFEYBEDSTQYORZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 685.59, ALogP 5.8, HBA 8, HBD 4, PSA 151.26, QED 0.08
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4cccc5ccccc45)C2O3)cc1)NO
InChIKey: PQXAOJPTBDMVNK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 15 mins by fluorogenic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 656.76, ALogP 6.19, HBA 8, HBD 4, PSA 151.26, QED 0.06
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc5ccccc5c4)C2O3)cc1)NO
InChIKey: ALNLKXXOMGFZNP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 656.76, ALogP 6.19, HBA 8, HBD 4, PSA 151.26, QED 0.06
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccccc3)N2)cc1
InChIKey: CUUQIXQBMUAMLK-QKDODKLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 464.61, ALogP 4, HBA 5, HBD 2, PSA 51.1, QED 0.58
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccccc3)N2CCc2ccccc2)cc1
InChIKey: JERHAMYESMKTSI-IMKBVMFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 568.77, ALogP 5.96, HBA 5, HBD 1, PSA 42.31, QED 0.27
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](Cc4ccccc4)N3C[C@@H]2Cc2ccc(O)cc2)N1
InChIKey: OMFFIQMTUFOANM-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.6, ALogP 3.8, HBA 5, HBD 2, PSA 51.1, QED 0.73
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](Cc4ccccc4)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: RDAXOAHVMDAOHY-CPCREDONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 534.75, ALogP 5.76, HBA 5, HBD 1, PSA 42.31, QED 0.38
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccc(O)cc3)N2)cc1
InChIKey: GNVWXSAUSYCZQJ-GSDHBNRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 480.61, ALogP 3.71, HBA 6, HBD 3, PSA 71.33, QED 0.5
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccc(O)cc3)N2CCc2ccccc2)cc1
InChIKey: DRTBLPHNDVXELL-AFEGWXKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 584.76, ALogP 5.66, HBA 6, HBD 2, PSA 62.54, QED 0.27
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccccc2)N1
InChIKey: SUBVKHWASCAJSE-PCCBWWKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 366.55, ALogP 3.51, HBA 4, HBD 1, PSA 30.87, QED 0.87
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccccc2)N1CCc1ccccc1
InChIKey: YIGDYGMJUIPHIY-YTCPBCGMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 470.71, ALogP 5.47, HBA 4, HBD 0, PSA 22.08, QED 0.51
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccccc3)CN21
InChIKey: AWUVNSPAQOHJHW-WPFOTENUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 3.41, HBA 5, HBD 2, PSA 51.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: PCRCEEOBUWVCSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.47, ALogP 3.05, HBA 5, HBD 4, PSA 142.75, QED 0.5
Compound (SMILES): Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cc1F
InChIKey: JNAABFZPXJJMPX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Measles Virus Inhibition Assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 403.4, ALogP 5.45, HBA 5, HBD 0, PSA 49.17, QED 0.55
Compound (SMILES): O=C(O)c1nc2ccsc2c2[nH]c3c(Cl)cccc3c12
InChIKey: JVOJITSSVWIBHZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 302.74, ALogP 4.28, HBA 3, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1nc2cccnc2c2[nH]c3c(Br)cccc3c12
InChIKey: MUVCSDSMBYPVGX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.15, ALogP 3.73, HBA 3, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccccc3)CN21
InChIKey: JJDYDYIGQQPOAJ-LHHUKBANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 520.72, ALogP 5.37, HBA 5, HBD 1, PSA 42.31, QED 0.43
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1
InChIKey: RZVSTKSHOZDNJW-IRFCIJBXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 382.55, ALogP 3.22, HBA 5, HBD 2, PSA 51.1, QED 0.82
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: KWJDTTDZFOAVIM-HPUNYJORSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 486.7, ALogP 5.17, HBA 5, HBD 1, PSA 42.31, QED 0.56
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccccc3)N2)cc1
InChIKey: LNJYVABDEBUFTC-GSDHBNRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.61, ALogP 3.71, HBA 6, HBD 3, PSA 71.33, QED 0.5
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccccc3)N2CCc2ccccc2)cc1
InChIKey: VWPLYVKTPGRSOH-AFEGWXKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 584.76, ALogP 5.66, HBA 6, HBD 2, PSA 62.54, QED 0.27
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccc(O)cc3)N2)cc1
InChIKey: COPXZYCXPMBOHT-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 496.61, ALogP 3.41, HBA 7, HBD 4, PSA 91.56, QED 0.42
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccc(O)cc3)N2CCc2ccccc2)cc1
InChIKey: DXRGLCFSUDVPOX-ZDCRTTOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 600.76, ALogP 5.37, HBA 7, HBD 3, PSA 82.77, QED 0.24
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIKey: DFZLKVIVVZKYKP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 646.67, ALogP 7.32, HBA 5, HBD 2, PSA 88.1, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(F)cc43)cc2)cc1
InChIKey: LUBNKYUGIOPGML-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 453.46, ALogP 3.19, HBA 5, HBD 4, PSA 142.75, QED 0.48
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: LCBXCTBLTKPACW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.43, ALogP 4.02, HBA 3, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): CNC(=O)c1cnc(N)c(-c2cc(Cl)cc(Cl)c2Cl)c1
InChIKey: DIFLLTOFIQIMEY-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in SHSY5Y cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 330.6, ALogP 3.65, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: WFMLWHWVTGVADY-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in SHSY5Y cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 330.6, ALogP 4.25, HBA 3, HBD 2, PSA 68.01, QED 0.81
Compound (SMILES): CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: HPIUHDCRVYDAEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in SHSY5Y cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.6, ALogP 3.65, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(-c2ccc(NC(=O)c3ccnn3C)nc2N)c1
InChIKey: ZRJGMDIPCQOGNI-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 expressed in HEK293 cells by IonWorks Quattro selectivity assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 357.8, ALogP 2.98, HBA 6, HBD 2, PSA 95.06, QED 0.75
Compound (SMILES): CN(CCN)Cc1cn[nH]c1-c1ccc(F)cc1
InChIKey: WJJPSVIYQWOSFK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 248.31, ALogP 1.61, HBA 3, HBD 2, PSA 57.94, QED 0.84
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2CN(C)CCNC)cc1
InChIKey: AHBGFVBNHAXGOD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 288.4, ALogP 2.13, HBA 4, HBD 2, PSA 53.18, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1
InChIKey: JAXBSUHCBCRGPW-NDEPHWFRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL60 cells assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 555.68, ALogP 5.33, HBA 5, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1
InChIKey: JAXBSUHCBCRGPW-MUUNZHRXSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in presence of probenecid
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 555.68, ALogP 5.33, HBA 5, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccnc(F)c3)CCCCC2)cc1
InChIKey: ZNRCOWICXVSBFK-MHZLTWQESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in presence of probenecid
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 543.64, ALogP 5.46, HBA 4, HBD 4, PSA 108.14, QED 0.21
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: IUNGJZBZIIHJLU-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 rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 418.54, ALogP 2.98, HBA 4, HBD 1, PSA 55.89, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCc4ccccc43)C2=O)CC1
InChIKey: QGKLLEYCXJRYRS-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 rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 448.57, ALogP 2.99, HBA 5, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KCCOADNQWWNYBT-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 rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.99, ALogP 3.64, HBA 4, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): Cc1c(Oc2ccc(F)cc2)c(OC(C)C)nn1-c1ccc(C2CC2)cn1
InChIKey: RDNHAVKDNYIJLE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Measles Virus Inhibition Assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.42, ALogP 5.17, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccc3)CCCCC2)cc1
InChIKey: NMWHWNGAWSDIFW-GDLZYMKVSA-N
Target: Formyl peptide receptor-related sequence 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08790
Assay: Agonist activity at FPR2 in BALB/c mouse assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 524.67, ALogP 5.93, HBA 3, HBD 4, PSA 95.25, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3cccnc3)CCCCC2)cc1
InChIKey: INNVRNIOVHJSQS-NDEPHWFRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in presence of probenecid
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1
InChIKey: NTFUQLNNSFGESC-MHZLTWQESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL60 cells assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1
InChIKey: NTFUQLNNSFGESC-HHHXNRCGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in presence of probenecid
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(F)cc3)CCCCC2)cc1
InChIKey: BSKZOVBCAGHHCL-LJAQVGFWSA-N
Target: Formyl peptide receptor-related sequence 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08790
Assay: Agonist activity at FPR2 in BALB/c mouse assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 542.66, ALogP 6.07, HBA 3, HBD 4, PSA 95.25, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)cc2)CC1
InChIKey: HLWTUGVLYCATKY-OCEACIFDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 long receptor expressed in CHO cell membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 413.5, ALogP 4.23, HBA 5, HBD 1, PSA 69.53, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)c(F)c2)CC1
InChIKey: NPWPDDLAKMBGPN-CYYJNZCTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 431.49, ALogP 4.37, HBA 5, HBD 1, PSA 69.53, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2cc(F)c(F)c(F)c2)CC1
InChIKey: PASOWIIUVYLHIV-BYYHNAKLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 449.48, ALogP 4.51, HBA 5, HBD 1, PSA 69.53, QED 0.37
Compound (SMILES): CCCN(CCCCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: JSGNRGPOORCANZ-SDNWHVSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 long receptor expressed in CHO cell membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.53, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: VLVNADWTXMPIOQ-CYYJNZCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 long receptor expressed in CHO cell membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 396.51, ALogP 5.28, HBA 3, HBD 1, PSA 57.06, QED 0.46
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1ccc(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: OMHCFMMNQAVKBC-BYYHNAKLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.5, ALogP 5.42, HBA 3, HBD 1, PSA 57.06, QED 0.44
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1cc(F)c(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: JZRSBDBOBRIPIA-ZQHSETAFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 432.49, ALogP 5.56, HBA 3, HBD 1, PSA 57.06, QED 0.32
Compound (SMILES): CCCN(CCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: RBFMCJMIEVSALT-FMIVXFBMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 long receptor expressed in CHO cell membranes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 366.48, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C
InChIKey: ZKRWPAYTJMRKLJ-BTYIYWSLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ccc(Cl)c(N2CCN(CCCCNC(=O)c3ccc4oc(=O)[nH]c4c3)CC2)c1
InChIKey: DMKAPLAWGQGMFL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.95, ALogP 3.42, HBA 5, HBD 2, PSA 81.58, QED 0.55
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HFQUPGBANBTKLO-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 rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.54, ALogP 4, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QKAAUECANFAGOP-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 rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.57, ALogP 3.37, HBA 4, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCCc4ccccc43)C2=O)CC1
InChIKey: BUVAGKGIBHOSMY-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 rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 462.59, ALogP 3.38, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KGSZZVYNXYDZEW-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 rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.01, ALogP 4.03, HBA 4, HBD 1, PSA 55.89, QED 0.52
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NDHNYYRLBSTZNM-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 rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 500.57, ALogP 4.39, HBA 4, HBD 1, PSA 55.89, QED 0.47
Compound (SMILES): O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: GYSKALQVOMDDDP-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 rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.62, ALogP 4.24, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCC(c4ccccc4)CC3)C2=O)CC1
InChIKey: ZXIDZCILUGSHNX-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 rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.65, ALogP 4.25, HBA 5, HBD 1, PSA 65.12, QED 0.44