lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12.O=C(O)C(F)(F)F
InChIKey: SOEZTZLVCKLZHG-HCUGZAAXSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.88, ALogP 4.98, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(C(=O)c3ccccc3)cc12
InChIKey: YIPQTVVYQCPHHO-XNTDXEJSSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 456.98, ALogP 5.66, HBA 5, HBD 1, PSA 58.12, QED 0.35
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(I)cc2)nc2cc3ccccc3cc12
InChIKey: IADQJBKFKQTAMV-FMIVXFBMSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 494.38, ALogP 5.53, HBA 4, HBD 1, PSA 41.05, QED 0.28
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(N=[N+]=[N-])cc2)nc2cc3ccccc3cc12
InChIKey: XLQBUBPXBGVRBW-FMIVXFBMSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity after 5 mins by enzyme-coupled inhibition assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.5, ALogP 5.87, HBA 5, HBD 1, PSA 89.81, QED 0.18
Compound (SMILES): O=c1cc2n(cc1O)-c1ccccc1SC2
InChIKey: OWZYZCOWSAQTJY-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 231.28, ALogP 2.15, HBA 4, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): O=c1[nH]c(-c2cccs2)ncc1O
InChIKey: CNUHCLHSRVNQAG-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 194.22, ALogP 1.2, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(O)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: KZCVHIUCKVBYDR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 308.34, ALogP 2.83, HBA 5, HBD 1, PSA 64.35, QED 0.81
Compound (SMILES): COCCn1cc(O)c(=O)cc1CO
InChIKey: BHLBAJKDVOYJAB-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.21, ALogP -0.31, HBA 5, HBD 2, PSA 71.69, QED 0.7
Compound (SMILES): O=c1cc(CO)n(CCCc2ccccc2)cc1O
InChIKey: ZCVXBLDZFZHPGW-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.3, ALogP 1.68, HBA 4, HBD 2, PSA 62.46, QED 0.86
Compound (SMILES): O=c1cc(CO)n(-c2ccccc2)cc1O
InChIKey: JFSCKVXXRWUABD-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 217.22, ALogP 1.04, HBA 4, HBD 2, PSA 62.46, QED 0.79
Compound (SMILES): O=c1ccn(-c2ccccc2)cc1O
InChIKey: LOTDBSFZJRXRMX-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 187.2, ALogP 1.54, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): Cc1ccc(-n2cc(O)c(=O)cc2CO)cc1
InChIKey: MDNMDOSQNMGIAA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 231.25, ALogP 1.34, HBA 4, HBD 2, PSA 62.46, QED 0.82
Compound (SMILES): Cc1ccc(-n2cc(O)c(=O)cc2CO)c(C)c1
InChIKey: MRXSKHROSOGKBR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 245.28, ALogP 1.65, HBA 4, HBD 2, PSA 62.46, QED 0.85
Compound (SMILES): Cc1cc(C)cc(-n2cc(O)c(=O)cc2CO)c1
InChIKey: YCBOAYQSNVSSHY-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 245.28, ALogP 1.65, HBA 4, HBD 2, PSA 62.46, QED 0.85
Compound (SMILES): Cc1cc(C)cc(-n2ccc(=O)c(O)c2C)c1
InChIKey: CJOYQPFROQSYCM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 229.28, ALogP 2.47, HBA 3, HBD 1, PSA 42.23, QED 0.82
Compound (SMILES): CCCCc1ccc(-n2cc(O)c(=O)cc2CO)cc1
InChIKey: MQTSNYKWIBMWNM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 273.33, ALogP 2.38, HBA 4, HBD 2, PSA 62.46, QED 0.88
Compound (SMILES): O=c1cc(CO)n(-c2ccc(-c3ccccc3)cc2)cc1O
InChIKey: OMNLVVBCKXMPHK-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 293.32, ALogP 2.7, HBA 4, HBD 2, PSA 62.46, QED 0.78
Compound (SMILES): O=c1cc(CO)n(-c2cccc(-c3ccccc3)c2)cc1O
InChIKey: ZVNZXNGHEMXUFJ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 293.32, ALogP 2.7, HBA 4, HBD 2, PSA 62.46, QED 0.78
Compound (SMILES): O=c1ccn(-c2cccc(-c3ccccc3)c2)cc1O
InChIKey: IAMQYYMWXQPFDC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 263.3, ALogP 3.21, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: OHKNMOCDRUMSJE-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 277.32, ALogP 3.52, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2)n(-c2cccc(-c3ccccc3)c2)cc1O
InChIKey: BAXWEHAIFZQSNO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 339.39, ALogP 4.88, HBA 3, HBD 1, PSA 42.23, QED 0.58
Compound (SMILES): CC(C)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: NAHQUWGZWFLFON-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 305.38, ALogP 4.33, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): CC(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: HDEBPDJWJHEWIK-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 307.35, ALogP 3.26, HBA 4, HBD 2, PSA 62.46, QED 0.78
Compound (SMILES): O=c1cc(C(O)c2ccccc2)n(-c2cccc(-c3ccccc3)c2)cc1O
InChIKey: WPLQBESTXAGXJC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.42, ALogP 4.29, HBA 4, HBD 2, PSA 62.46, QED 0.56
Compound (SMILES): CCCC(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: DMYHTEDCSOYDOU-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 335.4, ALogP 4.04, HBA 4, HBD 2, PSA 62.46, QED 0.74
Compound (SMILES): CC(C)C(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: KKSZLFGYVSHPIV-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 335.4, ALogP 3.9, HBA 4, HBD 2, PSA 62.46, QED 0.76
Compound (SMILES): NCCc1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: KGALNCYLPUEOFS-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 306.37, ALogP 2.71, HBA 4, HBD 2, PSA 68.25, QED 0.78
Compound (SMILES): Cn1c(-c2cccc(-c3ccccc3)c2)ncc(O)c1=O
InChIKey: XFQLJHLLJPLAPL-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 278.31, ALogP 2.82, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): O=c1c(O)cn(-c2cccc(-c3ccccc3)c2)cc1B(O)O
InChIKey: RJVMGRMKRJSOAH-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 307.11
Compound (SMILES): N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1ccccc1
InChIKey: UURYOMLMEKMKOR-ARFHVFGLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.44, ALogP 2.59, HBA 5, HBD 1, PSA 77.04, QED 0.85
Compound (SMILES): N[C@@H](CC(=O)N1CC[C@@H]2[C@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1ccccc1
InChIKey: UURYOMLMEKMKOR-BZUAXINKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 2801 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.44, ALogP 2.59, HBA 5, HBD 1, PSA 77.04, QED 0.85
Compound (SMILES): N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F
InChIKey: LCCNKZPGMKJBKG-KANYHAFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 461.41, ALogP 3.01, HBA 5, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): N[C@@H](CC(=O)N1CC[C@@H]2[C@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F
InChIKey: LCCNKZPGMKJBKG-NSODJVPESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 461.41, ALogP 3.01, HBA 5, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): CCc1nnc2n1[C@@H]1CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C[C@@H]1CC2
InChIKey: AVUKFDRIHLBWCS-WPKBUWHJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.47, ALogP 2.55, HBA 5, HBD 1, PSA 77.04, QED 0.75
Compound (SMILES): CCc1nnc2n1[C@@H]1CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C[C@H]1CC2
InChIKey: AVUKFDRIHLBWCS-RVZJWNSFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 421.47, ALogP 2.55, HBA 5, HBD 1, PSA 77.04, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](CCc3nnc(C(F)(F)C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F
InChIKey: TUBTYBLZGQEWDX-KANYHAFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 511.42, ALogP 3.65, HBA 5, HBD 1, PSA 77.04, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CC[C@@H]2[C@H](CCc3nnc(C(F)(F)C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F
InChIKey: TUBTYBLZGQEWDX-NSODJVPESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 511.42, ALogP 3.65, HBA 5, HBD 1, PSA 77.04, QED 0.49
Compound (SMILES): Cc1nnc(C(F)(F)F)n1C1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.Cl
InChIKey: ZLSVEVQPPQDXMF-UTONKHPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.4, ALogP 3.15, HBA 5, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](Cc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F
InChIKey: FHXLJUPJUDOTGH-MKQWSKFRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC substrate incubated for 15 mins by fluorescent AMC release assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 447.38, ALogP 2.62, HBA 5, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): CNc1nc(Cc2ccccc2)cc2c1CCNCC2
InChIKey: HFAURKSQTSLTBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5-HT2B receptor expressed in CHOK1 cells assessed as induction of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 267.38, ALogP 2.4, HBA 3, HBD 2, PSA 36.95, QED 0.9
Compound (SMILES): CCNc1nc(Cc2ccccc2)cc2c1CCNCC2
InChIKey: ONTAWQDMHIOMGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5-HT2B receptor expressed in CHOK1 cells assessed as induction of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 281.4, ALogP 2.79, HBA 3, HBD 2, PSA 36.95, QED 0.9
Compound (SMILES): c1ccc(Cc2cc3c(c(NCC4CC4)n2)CCNCC3)cc1
InChIKey: NQNVGKYHUCXTAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5-HT2B receptor expressed in CHOK1 cells assessed as induction of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 307.44, ALogP 3.18, HBA 3, HBD 2, PSA 36.95, QED 0.89
Compound (SMILES): CCCNc1nc(Cc2ccccc2)cc2c1CCNCC2
InChIKey: YLBHWBMMSCEOQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5-HT2B receptor expressed in CHOK1 cells assessed as induction of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 295.43, ALogP 3.18, HBA 3, HBD 2, PSA 36.95, QED 0.89
Compound (SMILES): CC(C)Nc1nc(Cc2ccccc2)cc2c1CCNCC2
InChIKey: JCCCJTVAZBWBCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5-HT2B receptor expressed in CHOK1 cells assessed as induction of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 295.43, ALogP 3.18, HBA 3, HBD 2, PSA 36.95, QED 0.91
Compound (SMILES): CN(C)c1nc(Cc2ccccc2)cc2c1CCNCC2
InChIKey: XIAVVRQAPQWNQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5-HT2B receptor expressed in CHOK1 cells assessed as induction of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 281.4, ALogP 2.43, HBA 3, HBD 1, PSA 28.16, QED 0.94
Compound (SMILES): c1ccc(Cc2cc3c(cn2)CCNCC3)cc1
InChIKey: RJSBTQXSGIHBAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5-HT2B receptor expressed in CHOK1 cells assessed as induction of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 238.33, ALogP 2.36, HBA 2, HBD 1, PSA 24.92, QED 0.87
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCC(C)CF)c1)c1ccc(C(=O)O)cn1
InChIKey: QGKZBAJLCNMPCT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin) expressed in COS1 cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 374.46, ALogP 5.05, HBA 4, HBD 1, PSA 62.66, QED 0.67
Compound (SMILES): CCN(c1ccc(OCC(C)C)c(C(C)C)c1)c1ccc(C(=O)O)cn1
InChIKey: QNFFQLHRCGJHHN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin) expressed in COS1 cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.47, ALogP 5.1, HBA 4, HBD 1, PSA 62.66, QED 0.71
Compound (SMILES): COc1cc2c(cc1CC=C(C)C)C(=O)C[C@H](c1ccc(O)cc1)O2
InChIKey: VOCGSQHKPZSIKB-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma ligand binding domain (unknown origin) using fluormone Pan-PPAR green tracer by TR-FRET assay based competitive ligand binding method
Measurement: Ki = 169.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 338.4, ALogP 4.62, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): O=C1CSc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: QGRGRROYOJRBER-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 523.59, ALogP 2.44, HBA 9, HBD 3, PSA 118.37, QED 0.47
Compound (SMILES): O=C1COc2cc(F)c(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: CRVMBWWDFXVBAI-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 525.51, ALogP 1.86, HBA 9, HBD 3, PSA 127.6, QED 0.46
Compound (SMILES): O=C1COc2cc(Cl)c(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: YHAZSVKXAXRPMF-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 541.97, ALogP 2.38, HBA 9, HBD 3, PSA 127.6, QED 0.45
Compound (SMILES): Cc1cc2c(nc1CNC13CCC(C[C@]4(O)Cn5c(=O)ccc6ncc(F)c4c65)(CC1)OC3)NC(=O)CO2
InChIKey: ZAGJQGKEGYXFQH-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 521.55, ALogP 2.03, HBA 9, HBD 3, PSA 127.6, QED 0.47
Compound (SMILES): CCc1cc2c(nc1CNC13CCC(C[C@]4(O)Cn5c(=O)ccc6ncc(F)c4c65)(CC1)OC3)NC(=O)CO2
InChIKey: AYNCIMIRTSWSCP-LADMEODRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 535.58, ALogP 2.29, HBA 9, HBD 3, PSA 127.6, QED 0.44
Compound (SMILES): O=C1COc2cc(OC(=O)c3ccccc3)c(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: FWPQNGRHJAYFEG-PJUZOBRJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 627.63, ALogP 2.94, HBA 11, HBD 3, PSA 153.9, QED 0.26
Compound (SMILES): O=C1COc2cnc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)cc2N1
InChIKey: HIQCZVJSFRPFDU-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 507.52, ALogP 1.72, HBA 9, HBD 3, PSA 127.6, QED 0.48
Compound (SMILES): O=C1COc2cnc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: DEFKYEGQWFDOHF-STEQJIOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 508.51, ALogP 1.12, HBA 10, HBD 3, PSA 140.49, QED 0.46
Compound (SMILES): O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)cc2N1
InChIKey: ZPBHSQGTZVLBCF-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 506.53, ALogP 2.33, HBA 8, HBD 3, PSA 114.71, QED 0.49
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCCO4)(CC1)CO2
InChIKey: OBMXDYDAMJQUBR-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 494.52, ALogP 2.16, HBA 9, HBD 2, PSA 107.73, QED 0.56
Compound (SMILES): CC1COc2cc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)ncc2O1
InChIKey: JFVOIXFTEPJFSS-WOTISWJISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 508.55, ALogP 2.55, HBA 9, HBD 2, PSA 107.73, QED 0.54
Compound (SMILES): CC1COc2cnc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)cc2O1
InChIKey: ANNCJARORUUTDG-WOTISWJISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 508.55, ALogP 2.55, HBA 9, HBD 2, PSA 107.73, QED 0.54
Compound (SMILES): N#Cc1c(CNC23CCC(C[C@]4(O)Cn5c(=O)ccc6ncc(F)c4c65)(CC2)OC3)ncc2c1OCCO2
InChIKey: KGEFQILOVGDHLC-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 519.53, ALogP 2.04, HBA 10, HBD 2, PSA 131.52, QED 0.52
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ncc4c(c3Cl)OCCO4)(CC1)CO2
InChIKey: FEIPQXODOSNTCX-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 528.97, ALogP 2.82, HBA 9, HBD 2, PSA 107.73, QED 0.52
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)SCCO4)(CC1)CO2
InChIKey: LNPIRHZFEVVLMC-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 510.59, ALogP 2.88, HBA 9, HBD 2, PSA 98.5, QED 0.54
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCCS4(=O)=O)(CC1)CO2
InChIKey: XJZUXVITCPZPSL-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 542.59, ALogP 1.56, HBA 10, HBD 2, PSA 132.64, QED 0.49
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)S(=O)(=O)CCO4)(CC1)CO2
InChIKey: BARSDRQMSGDHMO-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 542.59, ALogP 1.56, HBA 10, HBD 2, PSA 132.64, QED 0.49
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)OCCO4)(CC1)CO2
InChIKey: MQFLSQIKSALKQI-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 494.52, ALogP 2.16, HBA 9, HBD 2, PSA 107.73, QED 0.56
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(nn3)OCCO4)(CC1)CO2
InChIKey: ZWGPKBUFEJFNDK-STEQJIOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 495.51, ALogP 1.56, HBA 10, HBD 2, PSA 120.62, QED 0.54
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3)OCCO4)(CC1)CO2
InChIKey: YSMDMJDGMZSASZ-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 493.54, ALogP 2.77, HBA 8, HBD 2, PSA 94.84, QED 0.56
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cc3F)OCCO4)(CC1)CO2
InChIKey: WZPHABLDFJPQRP-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 511.53, ALogP 2.91, HBA 8, HBD 2, PSA 94.84, QED 0.54
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cc3Cl)OCCO4)(CC1)CO2
InChIKey: VWMYFTURQNFNQO-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 527.98, ALogP 3.42, HBA 8, HBD 2, PSA 94.84, QED 0.52
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3Cl)OCCO4)(CC1)CO2
InChIKey: POUMCORFTFFNKU-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 527.98, ALogP 3.42, HBA 8, HBD 2, PSA 94.84, QED 0.52
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3c(Cl)cc4c(c3Cl)OCCO4)(CC1)CO2
InChIKey: JIYYTYAJDBFNPB-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 562.43, ALogP 4.08, HBA 8, HBD 2, PSA 94.84, QED 0.48
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(c(Cl)c3Cl)OCCO4)(CC1)CO2
InChIKey: JBNYOYNYGNDXAC-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured over 5 mins by patch clamp assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 562.43, ALogP 4.08, HBA 8, HBD 2, PSA 94.84, QED 0.48
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc(Cl)c4c(c3Cl)OCCO4)(CC1)CO2
InChIKey: NRYIJYCROVNGBI-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 562.43, ALogP 4.08, HBA 8, HBD 2, PSA 94.84, QED 0.48
Compound (SMILES): CCN(c1ccc(OCC(C)CF)c(C(C)C)c1)c1ccc(C(=O)O)cn1
InChIKey: GZUNYNSCGWSKRA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin) expressed in COS1 cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.46, ALogP 5.05, HBA 4, HBD 1, PSA 62.66, QED 0.67
Compound (SMILES): COc1ccc(-c2cnc3c(NCCO)snc3c2)cc1OC
InChIKey: VHTLXHJSISANGN-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 331.4, ALogP 2.78, HBA 7, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): OCCNc1snc2cc(-c3ccsc3)cnc12
InChIKey: ZMJZPQIYRUXZIX-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 277.37, ALogP 2.82, HBA 6, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): c1ccc(-c2cnc3c(N4CCOCC4)snc3c2)cc1
InChIKey: PLEPCFQZYMJEKD-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.38, ALogP 3.19, HBA 5, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3c(N4CCOCC4)snc3c2)cc1OC
InChIKey: LCSIESIOMOMQNH-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 357.44, ALogP 3.21, HBA 7, HBD 0, PSA 56.71, QED 0.71
Compound (SMILES): c1cc(-c2cnc3c(N4CCOCC4)snc3c2)cs1
InChIKey: HVHYDOMSJBYTKT-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 303.41, ALogP 3.26, HBA 6, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): c1csc(-c2cnc3c(N4CCOCC4)snc3c2)c1
InChIKey: UCBNBUVBGNUKDD-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 303.41, ALogP 3.26, HBA 6, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): c1cc(-c2cnc3c(N4CCOCC4)snc3c2)co1
InChIKey: LQLJTDVAWNAYLE-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 287.34, ALogP 2.79, HBA 6, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): COc1ccc(OC)c(-c2cnc3c(N4CCOCC4)snc3c2)c1
InChIKey: IZLFOZWHNWQVNO-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 357.44, ALogP 3.21, HBA 7, HBD 0, PSA 56.71, QED 0.71
Compound (SMILES): COc1cc(OC)cc(-c2cnc3c(N4CCOCC4)snc3c2)c1
InChIKey: WSIJGGUUIVGEEW-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 357.44, ALogP 3.21, HBA 7, HBD 0, PSA 56.71, QED 0.71
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)cc(OC)c1OC
InChIKey: JONPTLGCLPUHKH-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 387.46, ALogP 3.22, HBA 8, HBD 0, PSA 65.94, QED 0.67
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)ccc1OC(C)=O
InChIKey: RCQXJORNFIJQQR-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 385.45, ALogP 3.13, HBA 8, HBD 0, PSA 73.78, QED 0.5
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)ccc1N
InChIKey: AAUCXXCMBFZYRT-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 342.42, ALogP 2.79, HBA 7, HBD 1, PSA 73.5, QED 0.74
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)ccc1O
InChIKey: KGKNGIOMCKDMGL-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 343.41, ALogP 2.91, HBA 7, HBD 1, PSA 67.71, QED 0.79
Compound (SMILES): COc1ccc(-c2cnc3c(N(C)C)snc3c2)cc1OC
InChIKey: OXJVKEIJSOGMGR-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 315.4, ALogP 3.44, HBA 6, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): COCCNc1snc2cc(-c3ccc(OC)c(OC)c3)cnc12
InChIKey: GRIGAUNBWMSASJ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.42, ALogP 3.43, HBA 7, HBD 1, PSA 65.5, QED 0.66
Compound (SMILES): COc1ccc(-c2cnc3c(N(CCO)CCO)snc3c2)cc1OC
InChIKey: NVFCJCPRTFEMPK-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 375.45, ALogP 2.17, HBA 8, HBD 2, PSA 87.94, QED 0.62
Compound (SMILES): COc1ccc(-c2cnc3c(N4CCCC4)snc3c2)cc1OC
InChIKey: GWCVIFCEWZTPNP-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 341.44, ALogP 3.98, HBA 6, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3c(NCC4CC4)snc3c2)cc1OC
InChIKey: VFYXRIXLBXVVFF-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 341.44, ALogP 4.2, HBA 6, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3c(N4CCCCC4)snc3c2)cc1OC
InChIKey: BUMJEORQZSPLCL-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.46, ALogP 4.37, HBA 6, HBD 0, PSA 47.48, QED 0.7
Compound (SMILES): COc1ccc(-c2cnc3c(N4CCSCC4)snc3c2)cc1OC
InChIKey: GUJGKJXOGPAKDT-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 373.5, ALogP 3.93, HBA 7, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): COc1ccc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)cc1OC
InChIKey: RWENLZLFKSNOTC-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.49, ALogP 3.99, HBA 7, HBD 0, PSA 56.71, QED 0.68
Compound (SMILES): COc1ccc(-c2cnc3c(N4CCC(O)CC4)snc3c2)cc1OC
InChIKey: UFGTUILXKNLKIE-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 371.46, ALogP 3.34, HBA 7, HBD 1, PSA 67.71, QED 0.76
Compound (SMILES): COc1ccc(-c2cnc3c(NC4CCOCC4)snc3c2)cc1OC
InChIKey: OMNMZVHDICQQMO-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 371.46, ALogP 3.97, HBA 7, HBD 1, PSA 65.5, QED 0.73
Compound (SMILES): CCc1nc2sc(C)c(C)c2c(=O)n1N
InChIKey: ANZWYWVXWDIZHP-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 223.3, ALogP 1.35, HBA 5, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3[n+]2C)cc(OC)c1O.[I-]
InChIKey: NIVFHYOIPYEGNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 322.38, ALogP 3.56, HBA 3, HBD 1, PSA 42.57, QED 0.75
Compound (SMILES): C[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)ccc2ccccc21.[I-]
InChIKey: XNUAJFVISQUCFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.33, ALogP 3.45, HBA 3, HBD 1, PSA 67.25, QED 0.46
Compound (SMILES): C[n+]1c(/C=C/c2ccccc2)ccc2ccccc21.[I-]
InChIKey: KOTXDCBFMQPCNA-BNSHTTSQSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 246.33, ALogP 3.83, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3[n+]2C)ccc1F.[I-]
InChIKey: TZSICGDZPWHUKF-HCUGZAAXSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.35, ALogP 3.98, HBA 1, HBD 0, PSA 13.11, QED 0.67