lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADFFPFYDRNHBIT-VXKWHMMOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.51, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccccn2)cc1
InChIKey: YNCZAYJXNPYUSX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccncc2)cc1
InChIKey: QLAPKEAYHOUXGH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2F)cc1
InChIKey: YWJXRPRLPSIVDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 357.43, ALogP 3.33, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIKey: VQAKCAYUDLVXIB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.49, ALogP 4.28, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccccc2)nn1
InChIKey: PGHGBJAQGIJUNE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.78
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: CKLRKKFHZITPIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 328.42, ALogP 2.52, HBA 4, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: RVSCCPPOAMFEOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 326.44, ALogP 3.67, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CN1CCN(CCCCC(=O)Nc2cc(-c3ccccc3)[nH]n2)CC1
InChIKey: NAVDSNYAYFHPSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP 2.43, HBA 4, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): c1ccc(-c2ccc(N3CCOCC3)nn2)cc1
InChIKey: VXNFJTPCSZEJRY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 1.98, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): c1ccc(-c2ccc(N3CCCCC3)nn2)cc1
InChIKey: ATJVXXWAESQOGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.13, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): c1cc2cc(-c3ccc(N4CCOCC4)nn3)ccc2[nH]1
InChIKey: LHSSCZKSNLGEIL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 2.46, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): c1cncc(-c2ccc(N3CCOCC3)cc2)c1
InChIKey: WXRVAEBRNMDMNW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.59, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): c1ccc(-c2ccc(N3CCOCC3)cc2)cc1
InChIKey: OOQKNFIEEJFVKS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.19, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): c1cncc(-c2ccc(N3CCCCC3)cc2)c1
InChIKey: CBOLTCLGNLMYKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.33, ALogP 3.74, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): c1ccc(-c2ccc(N3CCCCC3)cc2)cc1
InChIKey: INEPOSGVJJFFGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.35, ALogP 4.34, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cccnc3)cc2)CC1
InChIKey: YZYDWURWHLXDLO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KLZGEUFWIONWRF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 252.36, ALogP 3.11, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cccnc2)cc1
InChIKey: CWHHCUGTSVYUTG-IRXDYDNUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 265.36, ALogP 2.64, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)cc1
InChIKey: HMQISQQBRMQIBQ-ROUUACIJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 264.37, ALogP 3.25, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COCC(=O)N1CCN(C(=O)[C@H]2CC[C@H](Cn3c(=O)c4cc(OC)ccc4n(C)c3=O)CC2)CC1
InChIKey: CYIHQUXKBWFESS-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged Tankyrases 1 (unknown origin) by autoPARsylationassay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 486.57, ALogP 0.83, HBA 8, HBD 0, PSA 103.08, QED 0.6
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: XIWOELIBNPGBLO-GITKWUPZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled ribonucleotide monophosphates incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 537.21, ALogP -1.95, HBA 14, HBD 8, PSA 299.1, QED 0.17
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: OOGHGWKBJXQNEJ-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 402.5, ALogP 4.65, HBA 5, HBD 2, PSA 79.08, QED 0.63
Compound (SMILES): CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: MSVRQAUNRZMPBR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.39, ALogP 2.8, HBA 6, HBD 3, PSA 119.09, QED 0.65
Compound (SMILES): Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: BYFWRNNQCQLOCH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 335.37, ALogP 2.32, HBA 6, HBD 3, PSA 119.09, QED 0.68
Compound (SMILES): N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@@H](N)CO)cc3)cc12
InChIKey: COLOVWUHIINYEF-HNNXBMFYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 351.37, ALogP 1.67, HBA 6, HBD 5, PSA 150.18, QED 0.47
Compound (SMILES): N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@H](N)CO)cc3)cc12
InChIKey: COLOVWUHIINYEF-OAHLLOKOSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 351.37, ALogP 1.67, HBA 6, HBD 5, PSA 150.18, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
InChIKey: IQMFACFLFXIYNW-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 306.33, ALogP 3.37, HBA 4, HBD 3, PSA 103.93, QED 0.69
Compound (SMILES): N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12
InChIKey: DJZZQVKLPVWKGI-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.34, ALogP 2.31, HBA 5, HBD 4, PSA 129.95, QED 0.59
Compound (SMILES): CC(C)Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: LFSWGUMPBIOTFE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 377.45, ALogP 3.44, HBA 6, HBD 3, PSA 119.09, QED 0.61
Compound (SMILES): N#Cc1c(N)n(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12
InChIKey: RVTAACJVJXEMFR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.47, ALogP 3.83, HBA 6, HBD 3, PSA 119.09, QED 0.45
Compound (SMILES): CN(C)C(=O)Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: VISHOEGWJXXUOW-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.45, ALogP 1.87, HBA 7, HBD 3, PSA 139.4, QED 0.57
Compound (SMILES): N#Cc1c[nH]c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12
InChIKey: FTYQKBVNGALNLT-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 306.33, ALogP 2.73, HBA 4, HBD 3, PSA 103.93, QED 0.69
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: WCOKYGLNANNIJT-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 334.38, ALogP 3.22, HBA 5, HBD 2, PSA 93.07, QED 0.75
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CNC)cc3)ccc21
InChIKey: FIPDFGXVCDUJQL-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 348.41, ALogP 3.48, HBA 5, HBD 2, PSA 79.08, QED 0.71
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN(C)C)cc3)ccc21
InChIKey: PZYJGUKZVZTSBH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 362.43, ALogP 3.83, HBA 5, HBD 1, PSA 70.29, QED 0.72
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: NRMHBCGGABGTIL-FQEVSTJZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 374.44, ALogP 4.02, HBA 5, HBD 2, PSA 79.08, QED 0.71
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@H]4CCCN4)cc3)ccc21
InChIKey: NRMHBCGGABGTIL-HXUWFJFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.44, ALogP 4.02, HBA 5, HBD 2, PSA 79.08, QED 0.71
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(N(C)C(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: GGUGJHPIPBJMFH-NRFANRHFSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 388.47, ALogP 4.04, HBA 5, HBD 1, PSA 70.29, QED 0.72
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCN4)cc3)ccc21
InChIKey: NEVWOSYUONZQPN-IBGZPJMESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 360.42, ALogP 3.63, HBA 5, HBD 2, PSA 79.08, QED 0.73
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCCN4)cc3)ccc21
InChIKey: YCZZKUIQFVKSGK-NRFANRHFSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 86300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 388.47, ALogP 4.41, HBA 5, HBD 2, PSA 79.08, QED 0.68
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(N(C)C(=O)[C@@H]4CCC(=O)N4)cc3)ccc21
InChIKey: UUCVHXXJITYQAQ-FQEVSTJZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 3.57, HBA 5, HBD 1, PSA 87.36, QED 0.71
Compound (SMILES): CNC(=O)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: AZGKYEZKYHOKCB-FQEVSTJZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 417.47, ALogP 2.74, HBA 6, HBD 3, PSA 108.18, QED 0.57
Compound (SMILES): CN(C)CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: PCYHYEFBTFIIEK-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 417.51, ALogP 3.56, HBA 6, HBD 2, PSA 82.32, QED 0.61
Compound (SMILES): N#Cc1cn(CC2CCOCC2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIKey: OIUUHNYUJDUUHX-DEOSSOPVSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 444.54, ALogP 4.42, HBA 6, HBD 2, PSA 88.31, QED 0.59
Compound (SMILES): N#Cc1cn(-c2ccccc2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIKey: YRJNEDUGTKEQSO-DEOSSOPVSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 422.49, ALogP 4.98, HBA 5, HBD 2, PSA 79.08, QED 0.48
Compound (SMILES): CN1Cc2cc(-n3cc(C#N)c4cc(Oc5ccc(NC(=O)[C@@H]6CCCN6)cc5)ccc43)ccc2C1=O
InChIKey: ZHZRYPWKMPTDMQ-SANMLTNESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 491.55, ALogP 4.57, HBA 6, HBD 2, PSA 99.39, QED 0.43
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIKey: MGWKYNYHWPBCHJ-VWLOTQADSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 436.52, ALogP 5.04, HBA 5, HBD 2, PSA 79.08, QED 0.44
Compound (SMILES): Cc1noc(C)c1Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: NDIKFKQBWGMLCA-DEOSSOPVSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 455.52, ALogP 4.65, HBA 7, HBD 2, PSA 105.11, QED 0.44
Compound (SMILES): CC(C)Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: JTNMHAMHIYAFAI-FQEVSTJZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 403.49, ALogP 4.05, HBA 6, HBD 2, PSA 91.97, QED 0.65
Compound (SMILES): Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: VXVMWRWEKHARRO-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.51, ALogP 4.04, HBA 8, HBD 2, PSA 118, QED 0.45
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(Oc4ccc(NC(=O)CN)cc4)cc23)cn1
InChIKey: WBKFBMOXKGKWEK-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 362.39, ALogP 2.65, HBA 6, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): Cn1cc(-c2c[nH]c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23)cn1
InChIKey: VJDXFFBSNLNWJD-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16118
Assay: Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 401.47, ALogP 4.05, HBA 5, HBD 3, PSA 83.97, QED 0.47
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(c1ccc3c(c1)OCO3)N2
InChIKey: LPSYLWPVZOQCNT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 306.28, ALogP 2.16, HBA 6, HBD 2, PSA 88.6, QED 0.72
Compound (SMILES): Nc1ccc(C2=Nc3cccc4c(=O)[nH]nc(c34)N2)cc1
InChIKey: KSUFOVVQDKOSJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 277.29, ALogP 2.01, HBA 5, HBD 3, PSA 96.16, QED 0.59
Compound (SMILES): CCCCCCCCC[C@@H](O)[C@@H](N)Cc1ccccc1
InChIKey: DICODQHBUULLCM-ZWKOTPCHSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human Casein kinase 1 epsilon
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 277.45, ALogP 4.06, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: SFSDFPHZJCJWLH-CEUPHZNOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of against CDK2/cyclinE1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 331.25, ALogP 3.07, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: SPSKSFKGHNLIRL-WQGZHNTLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of against CDK2/cyclinE1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.26, ALogP 2.84, HBA 6, HBD 3, PSA 116.86, QED 0.31
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: YWDLOFCAMIGPFH-CEUPHZNOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of against CDK2/cyclinE1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 347.71, ALogP 3.59, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3cc(F)c(F)cc3/C1=N\O)C(=O)N2
InChIKey: MWZPEWCUKPOAHS-NSWVJOTCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of against CDK2/cyclinE1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.29, ALogP 2.94, HBA 5, HBD 3, PSA 82.95, QED 0.42
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: LGAISEPKMUXAJE-MKQKNSIWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of against CDK2/cyclinE1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 397.26, ALogP 3.83, HBA 5, HBD 3, PSA 82.95, QED 0.3
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3cc(F)c(F)cc3/C1=N\OCCO)C(=O)N2
InChIKey: RGSOPECOGHDZOA-PLWLMNJCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of against CDK2/cyclinE1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.34, ALogP 2.48, HBA 6, HBD 3, PSA 92.18, QED 0.43
Compound (SMILES): COc1ccc2ncc(Cl)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: KORWOFIKLKGGQH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 509.99, ALogP 3.82, HBA 8, HBD 2, PSA 107.49, QED 0.49
Compound (SMILES): COc1ccc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: VGLLCLTVTFPDBG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 475.55, ALogP 3.17, HBA 8, HBD 2, PSA 107.49, QED 0.54
Compound (SMILES): COc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: WCYXNADXJFLPLU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 500.56, ALogP 3.04, HBA 9, HBD 2, PSA 131.28, QED 0.5
Compound (SMILES): COc1ccc2ncc(C(F)(F)F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: QRJUHNJTEGVWCR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 543.55, ALogP 4.19, HBA 8, HBD 2, PSA 107.49, QED 0.46
Compound (SMILES): COc1ccc2ncc(C(F)F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: MMZVWGMAPKFAAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 525.56, ALogP 4.11, HBA 8, HBD 2, PSA 107.49, QED 0.45
Compound (SMILES): COc1ccc2ncc(C)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: IKISNSVFZOIION-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 27430 nM (pChEMBL 4.559999942779541)
Descriptors: MW 489.58, ALogP 3.48, HBA 8, HBD 2, PSA 107.49, QED 0.52
Compound (SMILES): COc1ccc2ncc(CO)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: VNEPIIATPXNUDN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 505.58, ALogP 2.66, HBA 9, HBD 3, PSA 127.72, QED 0.42
Compound (SMILES): COc1ccc2ncc(S(C)(=O)=O)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: FITQUUUWEHCOJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 553.64, ALogP 2.57, HBA 10, HBD 2, PSA 141.63, QED 0.43
Compound (SMILES): COc1ccc2ncc(OC)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: JHEPPJMJLFAYSQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 505.58, ALogP 3.18, HBA 9, HBD 2, PSA 116.72, QED 0.48
Compound (SMILES): COc1ccc2ncc(O)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: IJHGKXUQHWKCCE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 491.55, ALogP 2.87, HBA 9, HBD 3, PSA 127.72, QED 0.46
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(O)nc56)(CC3)OC4)nc2N1
InChIKey: MBHXCYHYWQPDMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 479.51, ALogP 3, HBA 8, HBD 3, PSA 118.49, QED 0.49
Compound (SMILES): COC(=O)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: GUTOCTQLMMUUBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 521.55, ALogP 3.09, HBA 9, HBD 2, PSA 124.56, QED 0.45
Compound (SMILES): CC1CCC(NC(=O)c2cc3ccccc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: NWYGVNMVIYNQSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 392.47, ALogP 4.5, HBA 3, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): CC1CCC(NC(=O)c2cc3ccccc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: KBIHNOMRXOXFIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 397.52, ALogP 2.64, HBA 5, HBD 1, PSA 63.57, QED 0.84
Compound (SMILES): CCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2ccccc21
InChIKey: MITIUYOVWKWXAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 326.44, ALogP 3.72, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): CCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2ccccc21
InChIKey: FULYWDQUKSUKCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.47, ALogP 4.11, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2ccccc21
InChIKey: VZKVXWUSSUGQGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat cerebellar membranes after 90 mins by [35S]-GTPgammaS assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.49, ALogP 4.5, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CC1CCC(NC(=O)c2cc3ccccc3n(CCCO)c2=O)CC1
InChIKey: CAWKIUQGAAELLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 342.44, ALogP 2.69, HBA 4, HBD 2, PSA 71.33, QED 0.88
Compound (SMILES): CC1CCC(NC(=O)c2c(O)c3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: DTACOIAFVQJIHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cell membranes after 90 mins by [35S]-GTPgammaS assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 409.46, ALogP 3.6, HBA 5, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): CC1CCC(NC(=O)c2c(O)c3cccnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: JJXFSLXZUQOSJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 414.51, ALogP 1.74, HBA 7, HBD 2, PSA 96.69, QED 0.77
Compound (SMILES): CCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)c(O)c2cccnc21
InChIKey: WKAOYQFYMRWACM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 357.45, ALogP 3.21, HBA 5, HBD 2, PSA 84.22, QED 0.86
Compound (SMILES): CC1CCC(NC(=O)c2c(O)c3cccnc3n(CCCO)c2=O)CC1
InChIKey: VSDKISJUKCDNCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 359.43, ALogP 1.79, HBA 6, HBD 3, PSA 104.45, QED 0.75
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(O)c1
InChIKey: WXJTUVIWWPBOOP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccc(O)cc1
InChIKey: IPULZACUXHHCAV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): COc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1
InChIKey: VHBINZCPSDPCBV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.32, ALogP 3.17, HBA 4, HBD 1, PSA 84.71, QED 0.69
Compound (SMILES): COc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)cc1
InChIKey: ZLZWGCGWLMWYHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.32, ALogP 3.17, HBA 4, HBD 1, PSA 84.71, QED 0.69
Compound (SMILES): Cc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c(O)c1
InChIKey: DSBSUTQTDUBKTI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.32, ALogP 3.18, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): Cc1ccc(O)c(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1
InChIKey: SOSQOXVLIUUHHC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.32, ALogP 3.18, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO
InChIKey: BVJGNDZMKADVPL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.32, ALogP 2.66, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(CO)c1
InChIKey: HVUGIZRCFCWDLB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.32, ALogP 2.66, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1N1CC=C(c2cccc([N+](=O)[O-])c2)NC1=O
InChIKey: JIOCCGAXFKHUJF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 338.32, ALogP 2.26, HBA 4, HBD 2, PSA 118.57, QED 0.66
Compound (SMILES): CCNC(=O)c1ccccc1N1CC=C(c2cccc([N+](=O)[O-])c2)NC1=O
InChIKey: HGOBGBZIHKAGIR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 366.38, ALogP 2.92, HBA 4, HBD 2, PSA 104.58, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1
InChIKey: YFICPROXWRXSBO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 388.41, ALogP 2.54, HBA 5, HBD 2, PSA 121.65, QED 0.6
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1F
InChIKey: PALFBVNUCFYROU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 313.29, ALogP 3.3, HBA 3, HBD 1, PSA 75.48, QED 0.7
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1Cl
InChIKey: QMPTVAVWHFOHOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.74, ALogP 3.82, HBA 3, HBD 1, PSA 75.48, QED 0.69
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1Br
InChIKey: CESZJTPCXNFWCM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 374.19, ALogP 3.93, HBA 3, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1I
InChIKey: IKDAEBPDMYWFDJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.19, ALogP 3.77, HBA 3, HBD 1, PSA 75.48, QED 0.47
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(Cl)c1
InChIKey: STVJFLZZSDJLKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.74, ALogP 3.82, HBA 3, HBD 1, PSA 75.48, QED 0.69
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(Br)c1
InChIKey: OUUZIEDSZGRVAZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.19, ALogP 3.93, HBA 3, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(I)c1
InChIKey: DRMAJJZCTMJTMU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.19, ALogP 3.77, HBA 3, HBD 1, PSA 75.48, QED 0.47
Compound (SMILES): CC1=C(c2cccc([N+](=O)[O-])c2)NC(=O)N(c2ccccc2O)C1
InChIKey: FWWBDNIPRGNZOK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as induction of intracellular Ca2+ level by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.32, ALogP 3.26, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): COc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)N(C)C2=O)c1
InChIKey: CKTVXBCLUIRGRF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular Ca2+ level pre-treated 5 mins before icilin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 339.35, ALogP 3.52, HBA 4, HBD 0, PSA 75.92, QED 0.63