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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged Tankyrases 2 (unknown origin) by autoPARsylationassay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.57, ALogP 0.83, HBA 8, HBD 0, PSA 103.08, QED 0.6
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 24890 nM (pChEMBL 4.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 76100 nM (pChEMBL 4.119999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 76500 nM (pChEMBL 4.119999885559082)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 > 23700 nM (pChEMBL 4.625)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.47, ALogP 4.05, HBA 5, HBD 3, PSA 83.97, QED 0.47
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: SFSDFPHZJCJWLH-CEUPHZNOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of against CDK9/cyclinT1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of against CDK9/cyclinT1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of against CDK9/cyclinT1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of against CDK9/cyclinT1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of against CDK9/cyclinT1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of against CDK9/cyclinT1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.34, ALogP 2.48, HBA 6, HBD 3, PSA 92.18, QED 0.43
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 human ERG expressed in CHO cells by Patch express assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.55, ALogP 3.17, HBA 8, HBD 2, PSA 107.49, QED 0.54
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 human ERG expressed in CHO cells by Patch express assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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 human ERG expressed in CHO cells by Patch express assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
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 human ERG expressed in CHO cells by Patch express assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
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 human ERG expressed in CHO cells by Patch express assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
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 human ERG expressed in CHO cells by Patch express assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 553.64, ALogP 2.57, HBA 10, HBD 2, PSA 141.63, QED 0.43
Compound (SMILES): CC1CCC(NC(=O)c2cc3ccccc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: NWYGVNMVIYNQSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from recombinant human CB1 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from recombinant human CB1 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from recombinant human CB1 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 2609 nM (pChEMBL 5.579999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from recombinant human CB1 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
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 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 = 1.995 nM (pChEMBL 8.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from recombinant human CB1 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 3761 nM (pChEMBL 5.420000076293945)
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: 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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from recombinant human CB1 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 630.3 nM (pChEMBL 6.199999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from recombinant human CB1 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 701.5 nM (pChEMBL 6.150000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from recombinant human CB1 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
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: 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 = 1500 nM (pChEMBL 5.820000171661377)
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: 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 = 240 nM (pChEMBL 6.619999885559082)
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: 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 = 1400 nM (pChEMBL 5.849999904632568)
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: 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 = 260 nM (pChEMBL 6.579999923706055)
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: 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 = 12000 nM (pChEMBL 4.920000076293945)
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: 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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 338.32, ALogP 2.26, HBA 4, HBD 2, PSA 118.57, QED 0.66
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: 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 = 950 nM (pChEMBL 6.019999980926514)
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: 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 = 1030 nM (pChEMBL 5.989999771118164)
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: 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 = 3200 nM (pChEMBL 5.5)
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: 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 = 4400 nM (pChEMBL 5.360000133514404)
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: 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 = 1500 nM (pChEMBL 5.820000171661377)
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: 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 = 470 nM (pChEMBL 6.329999923706055)
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: 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 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 325.32, ALogP 3.26, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1O
InChIKey: GIXDBIGRSFKQSC-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.27, ALogP 2.95, HBA 4, HBD 2, PSA 92.47, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(O)c1
InChIKey: MUJURUQANSUIPS-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.27, ALogP 2.95, HBA 4, HBD 2, PSA 92.47, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: MKLRJSBUIYHPQS-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 298.3, ALogP 3.26, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: YHWNZULYVIQJRN-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 298.3, ALogP 3.26, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1CO
InChIKey: KJIPCPDHJGWYJT-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.74, HBA 4, HBD 2, PSA 92.47, QED 0.5
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(CO)c1
InChIKey: JZZUJIQNYCIWHI-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 298.3, ALogP 2.74, HBA 4, HBD 2, PSA 92.47, QED 0.5
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1Br
InChIKey: ZDUVSNVINLBJKR-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.17, ALogP 4.01, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1I
InChIKey: PJXBVULGNJNOKJ-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.17, ALogP 3.85, HBA 3, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1
InChIKey: VVNVULOSTOJUBS-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 302.72, ALogP 3.9, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(Br)c1
InChIKey: IJUDCZFDYQYUPE-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.17, ALogP 4.01, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(I)c1
InChIKey: KURJNCOICXKWIY-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.17, ALogP 3.85, HBA 3, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): O=C(CCc1cccc([N+](=O)[O-])c1)Nc1cccc(I)c1
InChIKey: FMVNWFMRCLZZGD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 396.18, ALogP 3.77, HBA 3, HBD 1, PSA 72.24, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: OUMFFBVIGPAQHW-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 3.56, HBA 3, HBD 1, PSA 72.24, QED 0.53