lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2N2CCC2)nc1OC
InChIKey: XAASINBHSOGOIV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 419.49, ALogP 3, HBA 7, HBD 1, PSA 89.47, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cnn(C)c2)nc1OC
InChIKey: NEZSNFBWSKANAD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 444.5, ALogP 3.19, HBA 8, HBD 1, PSA 104.05, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC
InChIKey: VSOUDUXMPUHJEU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 447.52, ALogP 3.92, HBA 8, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC
InChIKey: CKTWQGHVNRYNCM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-((3H)-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2 receptor expressed in CHO cell membranes after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 461.91, ALogP 4.2, HBA 7, HBD 1, PSA 99.12, QED 0.44
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H]1O[C@@](C)(c1ccccc1O)[C@@H]3O[C@@]2(C)c1ccccc1O
InChIKey: NIRCFROYPMCDPY-QCOJBMJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H]1O[C@](C)(c1ccccc1O)[C@@H]3O[C@@]2(C)c1ccccc1O
InChIKey: NIRCFROYPMCDPY-DXSZVSTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H]1O[C@](C)(c1ccccc1O)[C@@H]3O[C@]2(C)c1ccccc1O
InChIKey: NIRCFROYPMCDPY-DYIJDPQUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H]1O[C@@](C)(c1ccc(O)cc1)[C@@H]3O[C@@]2(C)c1ccc(O)cc1
InChIKey: HATGEKWRCZEUHZ-QCOJBMJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H]1O[C@](C)(c1ccc(O)cc1)[C@@H]3O[C@@]2(C)c1ccc(O)cc1
InChIKey: HATGEKWRCZEUHZ-DXSZVSTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H]1O[C@](C)(c1ccc(O)cc1)[C@@H]3O[C@]2(C)c1ccc(O)cc1
InChIKey: HATGEKWRCZEUHZ-DYIJDPQUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-HVTWWXFQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H](CO[C@H]31)O[C@]2(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-VYJAJWGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-FSGKZVOOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@]1(c2ccccc2O)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-WKWVNEEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1ccc(O)cc1
InChIKey: JBPPVWQXYIVZQG-HVTWWXFQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H](CO[C@H]31)O[C@]2(C)c1ccc(O)cc1
InChIKey: JBPPVWQXYIVZQG-VYJAJWGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccc(O)cc1
InChIKey: JBPPVWQXYIVZQG-FSGKZVOOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@]1(c2ccc(O)cc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccc(O)cc1
InChIKey: JBPPVWQXYIVZQG-WKWVNEEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: ZONVRCHWVAMMPD-CYDGBPFRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@]1(c2ccccc2O)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: ZONVRCHWVAMMPD-ZDEQEGDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: LLVCUQIVCLXJTM-CYDGBPFRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@]1(c2ccc(O)cc2)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: LLVCUQIVCLXJTM-ZDEQEGDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse whole brain DOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]nc(-c4ccccc4)c3c2c1
InChIKey: DLZOJLRQZZCTRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 3.08, HBA 3, HBD 2, PSA 70.77, QED 0.6
Compound (SMILES): COc1ccc(-c2n[nH]c(=O)c3[nH]c4ccc(OC)cc4c23)cc1
InChIKey: IPDBYSDTJNQVBN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.34, ALogP 3.09, HBA 4, HBD 2, PSA 80, QED 0.61
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]nc(-c4ccc(C(F)(F)F)cc4)c3c2c1
InChIKey: GYKQPSTUXUKXHP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.31, ALogP 4.1, HBA 3, HBD 2, PSA 70.77, QED 0.57
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]nc(-c4ccco4)c3c2c1
InChIKey: MQTOHMJPTGWEHD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 281.27, ALogP 2.67, HBA 4, HBD 2, PSA 83.91, QED 0.59
Compound (SMILES): COc1ccc(Nc2cc(C)n[nH]c2=O)cc1
InChIKey: JGOJBBXTUIWDHO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.25, ALogP 1.83, HBA 4, HBD 2, PSA 67.01, QED 0.85
Compound (SMILES): COc1ccc(Nc2cc(-c3ccccc3)n[nH]c2=O)cc1
InChIKey: KNPCJBBPGLSPLZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 3.19, HBA 4, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(OC)cc3)n[nH]c2=O)cc1
InChIKey: XQSRVRDGHUXDBI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 323.35, ALogP 3.2, HBA 5, HBD 2, PSA 76.24, QED 0.75
Compound (SMILES): COc1ccc(Nc2cc(-c3ccco3)n[nH]c2=O)cc1
InChIKey: JIXGYHBINUZFAN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.29, ALogP 2.78, HBA 5, HBD 2, PSA 80.15, QED 0.77
Compound (SMILES): COc1ccc(Nc2cc(-c3ccncc3)n[nH]c2=O)cc1
InChIKey: PWGYOOFZRYVRNQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 294.31, ALogP 2.58, HBA 5, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): Cc1occc1-c1nn2c(-c3cccnc3)nnc2s1
InChIKey: AALVPJMBKQFJJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 283.32, ALogP 2.82, HBA 7, HBD 0, PSA 69.11, QED 0.57
Compound (SMILES): c1cncc(-c2nnc3sc(-c4ccc[nH]4)nn23)c1
InChIKey: MXPLPTRTCRQIQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 268.31, ALogP 2.24, HBA 6, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): Oc1ccccc1OCc1nn2c(-c3cccnc3)nnc2s1
InChIKey: UILHNFLPZDUQIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.35, ALogP 2.53, HBA 8, HBD 1, PSA 85.43, QED 0.62
Compound (SMILES): Oc1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1
InChIKey: ZNQQHGUTMOMFOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 325.35, ALogP 2.53, HBA 8, HBD 1, PSA 85.43, QED 0.62
Compound (SMILES): Cc1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1
InChIKey: OWWXBABGBZXEHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.38, ALogP 3.14, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1
InChIKey: KJMKPISOONZBEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 327.8, ALogP 3.35, HBA 6, HBD 0, PSA 55.96, QED 0.72
Compound (SMILES): c1ccc(-c2ccc(C3=Nn4c(nnc4-c4cccnc4)SC3)cc2)cc1
InChIKey: RKABLEANQKUEMP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 369.45, ALogP 4.37, HBA 6, HBD 0, PSA 55.96, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1
InChIKey: JIXIAQAMBULAKN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.35, ALogP 2.61, HBA 8, HBD 0, PSA 99.1, QED 0.54
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1Cl
InChIKey: FKBIQENIHQXMHK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 362.25, ALogP 4.01, HBA 6, HBD 0, PSA 55.96, QED 0.69
Compound (SMILES): CN(C)CCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: STVVQRFWCYQVJC-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 32290 nM (pChEMBL 4.489999771118164)
Descriptors: MW 309.41, ALogP 3.91, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CN(C)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: RVSWJJUCVKQQRU-XNTDXEJSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 323.44, ALogP 4.3, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): CN(C)CCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: BHKLGNHQHWPMAB-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 17420 nM (pChEMBL 4.760000228881836)
Descriptors: MW 337.46, ALogP 4.69, HBA 3, HBD 0, PSA 29.54, QED 0.36
Compound (SMILES): CN(C)CCCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: KAPNBNVSRUAOSY-SFQUDFHCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 351.49, ALogP 5.08, HBA 3, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): CCN(CC)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: LZBQTJUASOHOGJ-XNTDXEJSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 31590 nM (pChEMBL 4.5)
Descriptors: MW 323.44, ALogP 4.3, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCN(CC)CCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: BPMPNPLVKPBXMX-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 20120 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.46, ALogP 4.69, HBA 3, HBD 0, PSA 29.54, QED 0.36
Compound (SMILES): CCN(CC)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: ISLIMYOAPXHFPS-SFQUDFHCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 351.49, ALogP 5.08, HBA 3, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): CCN(CC)CCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: OWMPRCQDWQPQGC-QGOAFFKASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 26330 nM (pChEMBL 4.579999923706055)
Descriptors: MW 365.52, ALogP 5.47, HBA 3, HBD 0, PSA 29.54, QED 0.28
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: PVEJQZQWFCSZEK-XMHGGMMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 18470 nM (pChEMBL 4.730000019073486)
Descriptors: MW 379.54, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.25
Compound (SMILES): CCCN(CCC)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: CYXQEUZERTYIOY-XNTDXEJSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 52580 nM (pChEMBL 4.28000020980835)
Descriptors: MW 351.49, ALogP 5.08, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CCCN(CCC)CCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: VKRUTZNBSPTBLZ-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 365.52, ALogP 5.47, HBA 3, HBD 0, PSA 29.54, QED 0.28
Compound (SMILES): CCCN(CCC)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: UTANHRBMHJQKJU-SFQUDFHCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.54, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.25
Compound (SMILES): CCCN(CCC)CCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: XFAHZNSSWZADPT-QGOAFFKASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 39650 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.57, ALogP 6.25, HBA 3, HBD 0, PSA 29.54, QED 0.22
Compound (SMILES): CCCN(CCC)CCCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: FMUZATLUEINRSD-XMHGGMMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 40740 nM (pChEMBL 4.389999866485596)
Descriptors: MW 407.6, ALogP 6.64, HBA 3, HBD 0, PSA 29.54, QED 0.19
Compound (SMILES): CCCCN(CCCC)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: GTRFZKVGZAEOAG-XMHGGMMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 41910 nM (pChEMBL 4.380000114440918)
Descriptors: MW 407.6, ALogP 6.64, HBA 3, HBD 0, PSA 29.54, QED 0.19
Compound (SMILES): CCCCN(CCCC)CCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: MEFZPTXGKDSQNJ-HMMYKYKNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 96920 nM (pChEMBL 4.010000228881836)
Descriptors: MW 421.63, ALogP 7.03, HBA 3, HBD 0, PSA 29.54, QED 0.17
Compound (SMILES): O=C(CCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO
InChIKey: VIYBXSHWCILBRJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length HDAC3 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 126.56 nM (pChEMBL 6.900000095367432)
Descriptors: MW 437.88, ALogP 4.23, HBA 7, HBD 4, PSA 116.24, QED 0.24
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO
InChIKey: LTEZJVVFQABZMX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length HDAC3 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 37.67 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.91, ALogP 4.62, HBA 7, HBD 4, PSA 116.24, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO
InChIKey: ZXJHYOIIXXSNSW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length HDAC3 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 17.91 nM (pChEMBL 7.75)
Descriptors: MW 465.94, ALogP 5.01, HBA 7, HBD 4, PSA 116.24, QED 0.19
Compound (SMILES): O=C(CCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO
InChIKey: YQGOBRNMINVFFR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 218.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.89, ALogP 5.11, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO
InChIKey: ZVHADTUWBRWMOQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length HDAC3 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 48.26 nM (pChEMBL 7.320000171661377)
Descriptors: MW 501.92, ALogP 5.5, HBA 7, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO
InChIKey: BXUIZRKTJJACRN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length HDAC3 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 23.53 nM (pChEMBL 7.630000114440918)
Descriptors: MW 515.95, ALogP 5.89, HBA 7, HBD 4, PSA 116.24, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(F)cc3F)ncnc2s1)NO
InChIKey: PPXTXDUSJLDZRW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 10.07 nM (pChEMBL 8)
Descriptors: MW 449.48, ALogP 4.5, HBA 7, HBD 4, PSA 116.24, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(Cl)cc3F)ncnc2s1)NO
InChIKey: WKCZRNVEACWJKB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 465.94, ALogP 5.01, HBA 7, HBD 4, PSA 116.24, QED 0.19
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2s1)NO
InChIKey: AWUBCNWTTSNGNM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 13.54 nM (pChEMBL 7.869999885559082)
Descriptors: MW 510.39, ALogP 5.12, HBA 7, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(I)cc3F)ncnc2s1)NO
InChIKey: YYYWGOIDHZOMLE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 557.39, ALogP 4.96, HBA 7, HBD 4, PSA 116.24, QED 0.12
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2s1)NO
InChIKey: PQINGOHEJWBSSY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 465.94, ALogP 5.01, HBA 7, HBD 4, PSA 116.24, QED 0.19
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3cccc(Cl)c3)ncnc2s1)NO
InChIKey: WYJOPOYGFFPCNY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 447.95, ALogP 4.87, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc2c(Nc3ccccc3)ncnc2s1)NO
InChIKey: BOQDNXZMJWXXNB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 11.77 nM (pChEMBL 7.929999828338623)
Descriptors: MW 399.48, ALogP 3.83, HBA 7, HBD 4, PSA 116.24, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccccc3)ncnc2s1)NO
InChIKey: KNLORBGMXXAZTA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 413.5, ALogP 4.22, HBA 7, HBD 4, PSA 116.24, QED 0.22
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCC(=O)NO)cc23)cc1
InChIKey: DNYZBTWQVHVQBS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 14.01 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.5, ALogP 4.14, HBA 7, HBD 4, PSA 116.24, QED 0.24
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1
InChIKey: OZKTZUXQFQDGJS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.53, ALogP 4.53, HBA 7, HBD 4, PSA 116.24, QED 0.21
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCC(=O)NO)cc23)cc1C
InChIKey: ZVGOWTOAXUNEFF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 29.82 nM (pChEMBL 7.53000020980835)
Descriptors: MW 427.53, ALogP 4.45, HBA 7, HBD 4, PSA 116.24, QED 0.23
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1C
InChIKey: WWCLRNJDXKXZEO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 441.56, ALogP 4.84, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1
InChIKey: MAZCUQLVBKCRPA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 32.87 nM (pChEMBL 7.480000019073486)
Descriptors: MW 484.63, ALogP 5.07, HBA 8, HBD 4, PSA 119.48, QED 0.15
Compound (SMILES): CCN(CC)c1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1F
InChIKey: GSCRFUFFHMGRAV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 502.62, ALogP 5.2, HBA 8, HBD 4, PSA 119.48, QED 0.14
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1F
InChIKey: IQOZSKJJVIOKRL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 474.56, ALogP 4.42, HBA 8, HBD 4, PSA 119.48, QED 0.18
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(O[C@H]4CCOC4)c(Cl)c3)ncnc2s1)NO
InChIKey: DHVTZWIWZWPIFU-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 534.04, ALogP 5.04, HBA 9, HBD 4, PSA 134.7, QED 0.14
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCCC4)c(F)c3)ncnc2s1)NO
InChIKey: RPWRDYIMQCEIAX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 514.63, ALogP 5.35, HBA 8, HBD 4, PSA 119.48, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCC4)c(F)c3)ncnc2s1)NO
InChIKey: FUOGGOBDJMJPGG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 14.49 nM (pChEMBL 7.840000152587891)
Descriptors: MW 500.6, ALogP 4.96, HBA 8, HBD 4, PSA 119.48, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCC4)cc3)ncnc2s1)NO
InChIKey: CGOZNYVUQNCAIG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 13.85 nM (pChEMBL 7.860000133514404)
Descriptors: MW 482.61, ALogP 4.82, HBA 8, HBD 4, PSA 119.48, QED 0.18
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Cl)ncnc2s1)NO
InChIKey: RKLDLQANLIKPNV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 25.53 nM (pChEMBL 7.590000152587891)
Descriptors: MW 356.84, ALogP 3.13, HBA 6, HBD 3, PSA 104.21, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cc(C2CCCC2)nn1-c1ccccc1
InChIKey: VQGKZDJHDAWXSL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.33, ALogP 5.94, HBA 3, HBD 2, PSA 58.95, QED 0.54
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C2CCCC2)nn1-c1ccccc1
InChIKey: KVTKGWLBMWALLE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.42, ALogP 5.31, HBA 3, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C3CCCC3)nn2-c2ccccc2)cc1
InChIKey: QMLBTRANMVSOKI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.46, ALogP 5.18, HBA 4, HBD 2, PSA 68.18, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C3CCCC3)nn2-c2ccccc2)cc1
InChIKey: UHPMHJFSPMABIS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.46, ALogP 5.48, HBA 3, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(C2CCCC2)nn1-c1ccccc1
InChIKey: LXXFJBYIPUTEOZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.88, ALogP 5.83, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C3CC3(F)F)nn2-c2ccccc2)cc1
InChIKey: XSIZJNIOOVBCEX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 368.39, ALogP 4.95, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C3CC3(F)F)nn2-c2ccccc2)cc1
InChIKey: TUOHHLXYYCXSDC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.39, ALogP 4.65, HBA 4, HBD 2, PSA 68.18, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C3CC3(F)F)nn2-c2ccccc2)ccc1F
InChIKey: OPFUTVRZTCWTRC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.38, ALogP 5.09, HBA 3, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(C2CC2(F)F)nn1-c1ccccc1
InChIKey: MYYXEZYNUOTVSQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.36, ALogP 5.66, HBA 3, HBD 2, PSA 58.95, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C3(C(F)(F)F)CC3)nn2-c2ccccc2)ccc1F
InChIKey: FGDZDUOUXXUQNC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.39, ALogP 5.56, HBA 3, HBD 2, PSA 58.95, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cc(C2(C(F)(F)F)CC2)nn1-c1ccccc1
InChIKey: FEZNAQIGYBYOPL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 420.82, ALogP 5.76, HBA 3, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1Br)Nc1cc(C2(C(F)(F)F)CC2)nn1-c1ccccc1
InChIKey: ZAHIZIPRWCNRES-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 465.27, ALogP 5.87, HBA 3, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(C2(C(F)(F)F)CC2)nn1-c1ccccc1
InChIKey: SLYFIGHKISPIJH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.27, ALogP 6.42, HBA 3, HBD 2, PSA 58.95, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2(C(F)(F)F)CC2)nn1-c1ccccc1
InChIKey: ULIQTENOXRSMEE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 454.37, ALogP 6.13, HBA 3, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)Nc1cc(C2(C(F)(F)F)CC2)nn1-c1ccccc1
InChIKey: WBMPGDMASYFORS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 454.37, ALogP 6.13, HBA 3, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(C2(C(F)(F)F)CC2)nn1-c1ccccc1
InChIKey: JURKAJVGDUFRNH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 465.27, ALogP 5.87, HBA 3, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)Nc1cc(C2(C(F)(F)F)CC2)nn1-c1ccccc1
InChIKey: KSNBEOPAVLDAQF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 416.4, ALogP 5.12, HBA 4, HBD 2, PSA 68.18, QED 0.61
Compound (SMILES): CC1(c2cc(NC(=O)Nc3ccc(F)c(F)c3)n(-c3ccccc3)n2)CC1
InChIKey: AHZZRNPXIUXUFU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 368.39, ALogP 4.85, HBA 3, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C3(C)CC3)nn2-c2ccccc2)ccc1F
InChIKey: XBRDFDHQDNGPAA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.42, ALogP 5.02, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): CC1(c2cc(NC(=O)Nc3cccc(F)c3)n(-c3ccccc3)n2)CC1
InChIKey: LIAFEMWXGYBTML-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 350.4, ALogP 4.71, HBA 3, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C3(C)CC3)nn2-c2ccccc2)cc1
InChIKey: OVCOPXWOWOLMKZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.43, ALogP 4.88, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(C3(C)CC3)nn2-c2ccccc2)c1
InChIKey: IJOJWHSJUNWVSC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 346.43, ALogP 4.88, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): CC1(c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n(-c3ccccc3)n2)CC1
InChIKey: LNTOZVGJRVNTIE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 400.4, ALogP 5.59, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): CC1(c2cc(NC(=O)Nc3ccc(Br)cc3)n(-c3ccccc3)n2)CC1
InChIKey: CZZORSGHIAASJT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 411.3, ALogP 5.33, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1
InChIKey: QZVZKUFXKQGDGX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.39, ALogP 4.92, HBA 3, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2cccc(F)c2)n(-c2ccccc2)n1
InChIKey: PXBRMSLPAQOCCZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 4.78, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2ccc(F)cc2)n(-c2ccccc2)n1
InChIKey: SOXOMWQCZJSTNP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 350.4, ALogP 4.78, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2cccc(Cl)c2)n(-c2ccccc2)n1
InChIKey: RNOWZFOOKJOJKE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.85, ALogP 5.29, HBA 3, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2cccc(Br)c2)n(-c2ccccc2)n1
InChIKey: ODWYWUPYYUEYGH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 411.3, ALogP 5.4, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIKey: YLKDCSFIEDEUOJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.85, ALogP 5.29, HBA 3, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2ccc(Br)cc2)n(-c2ccccc2)n1
InChIKey: QVWLWICBLLCJMQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.3, ALogP 5.4, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2ccccc2Br)n(-c2ccccc2)n1
InChIKey: XJWFYCMGHYJLAU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.3, ALogP 5.4, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2cccc(F)c2)n(Cc2ccccc2)n1
InChIKey: CYFCTSATGJGIQC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.42, ALogP 4.84, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2ccc(F)c(Cl)c2)n(Cc2ccccc2)n1
InChIKey: YMJPKYNXKLDGMK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 398.87, ALogP 5.49, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2cccc(Cl)c2)n(Cc2ccccc2)n1
InChIKey: DFRQBAISHXAVRQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.88, ALogP 5.35, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2cccc(Br)c2)n(Cc2ccccc2)n1
InChIKey: AVCIPJHPZQGUJB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 425.33, ALogP 5.46, HBA 3, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C3CC3C)nn2Cc2ccccc2)ccc1F
InChIKey: FNXACZRTLLGQFQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 378.45, ALogP 5.15, HBA 3, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2ccc(Cl)cc2)n(Cc2ccccc2)n1
InChIKey: OJUZGODKHWBOBI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 380.88, ALogP 5.35, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C3CC3C)nn2Cc2ccccc2)cc1
InChIKey: SYTFCMROCOQUQX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.46, ALogP 4.71, HBA 4, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(Cc2ccccc2)n1
InChIKey: SDGQPBBLLYNKGX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 414.43, ALogP 5.72, HBA 3, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C3CC3(F)F)nn2Cc2ccccc2)cc1
InChIKey: MDLCIVNUHGYZLE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin) by thallium-flux based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.41, ALogP 4.71, HBA 4, HBD 2, PSA 68.18, QED 0.63