lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIKey: PUJLYWBGHLAZMW-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.34, ALogP 4.11, HBA 4, HBD 0, PSA 65.14, QED 0.32
Compound (SMILES): OC1(c2ccccc2)c2ccccc2N(Cc2ccccc2)c2ccccc21
InChIKey: PEMLUSSWDFVTHU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by cell-based calcium influx assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.46, ALogP 5.62, HBA 2, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1O)N1CCOCC1
InChIKey: HRHSIKWMPATFLH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.24, ALogP 1.26, HBA 3, HBD 2, PSA 61.8, QED 0.7
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1ccccc1O
InChIKey: CPQJEADHACKYMQ-JKIFEVAISA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 305.42, ALogP 3.81, HBA 3, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1O)OCc1ccccc1
InChIKey: GEOYYHDGSSYWGB-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): O=C(N1CCOCC1)N1CCOc2ccccc21
InChIKey: JWWOBKWCFHEEJY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.28, ALogP 1.34, HBA 3, HBD 0, PSA 42.01, QED 0.7
Compound (SMILES): O=C(c1ccccc1)N1CCOc2ccccc21
InChIKey: NEFCBSJRCDKHRX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.27, ALogP 2.73, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(OCc1ccccc1)N1CCOc2ccccc21
InChIKey: JYCDCSVHVPUYFC-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 3.22, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1ccccc1OCCBr
InChIKey: GUQGHSLXSOGCEK-JTDSTZFVSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.37, ALogP 4.88, HBA 3, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1OCCOc1ccccc1NC(=O)c1ccccc1)c1ccccc1
InChIKey: BWRJYFLQFYQEGV-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 5.65, HBA 4, HBD 2, PSA 76.66, QED 0.32
Compound (SMILES): Nc1ccc(C(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: DJAIWPXMVWQMEO-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 302.33, ALogP 4.35, HBA 3, HBD 1, PSA 55.56, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: YPGJNIKJFWZBTG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 4.7, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: DHZNMEIBMACSFH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.63, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: XULZJKNLZRGHPZ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.46, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): NC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: PWKHCVCEJJRLQV-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 226.24, ALogP 3.01, HBA 2, HBD 1, PSA 55.56, QED 0.75
Compound (SMILES): CNC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: NVIYKYHCQSDJLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 3.27, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CC(C)NC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: NNFGOXFGVWOYNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 4.05, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)N1c2ccccc2Oc2ccccc21
InChIKey: WPDNAENPERWJAU-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 4.97, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CN(C)CCCNC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: ZPYVOVMGXCNHGM-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 3.59, HBA 3, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CN1CCC(NC(=O)N2c3ccccc3Oc3ccccc32)CC1
InChIKey: HVOXEQDYNHMCDT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 323.4, ALogP 3.73, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): O=C(NCc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: AMPGXADARHMNHS-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 4.84, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: NWQIONLRQYGDAT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 350.81, ALogP 5.49, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)N1c2ccccc2Oc2ccccc21
InChIKey: VXKPROCFAMXLKX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.25, ALogP 6.15, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): O=C(NCCc1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: PTLRJNRRUGVPRK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.88, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CN(C)C(=O)N1c2ccccc2Oc2ccccc21
InChIKey: MOLCEGGEDAVNSX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 254.29, ALogP 3.61, HBA 2, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CCN(CC)C(=O)N1c2ccccc2Oc2ccccc21
InChIKey: OONUCPJJTKHUPD-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 282.34, ALogP 4.39, HBA 2, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CCCN(CCC)C(=O)N1c2ccccc2Oc2ccccc21
InChIKey: NRAODVLMMWJCCA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 5.17, HBA 2, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(C)N(C(=O)N1c2ccccc2Oc2ccccc21)C(C)C
InChIKey: AZVUVPMLKGFIDP-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 310.4, ALogP 5.17, HBA 2, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): O=C(N1CCOCC1)N1c2ccccc2Oc2ccccc21
InChIKey: GDEPYRNINYFOCN-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 3.38, HBA 3, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): O=C(N1CCCCC1)N1c2ccccc2Oc2ccccc21
InChIKey: HNINKSFKXWRWSY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 294.35, ALogP 4.54, HBA 2, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CN1CCN(C(=O)N2c3ccccc3Oc3ccccc32)CC1
InChIKey: HIPKRWSLXMATLQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.3, HBA 3, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): O=C1CN=C(c2cccc(Br)c2)c2oc3ccccc3c2N1
InChIKey: NKYMVQPXXTZHSF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.19, ALogP 3.98, HBA 3, HBD 1, PSA 54.6, QED 0.72
Compound (SMILES): c1ccc(CN2c3ccccc3Oc3ccccc32)cc1
InChIKey: GQVHHJFINFPLNI-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 5.13, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): O=C(Cl)N1c2ccccc2Oc2ccccc21
InChIKey: KZFRCPGNBJQLLO-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 245.66, ALogP 4.29, HBA 2, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: MXVOQCUXOQFIHU-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.25, ALogP 3.48, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): O=C(c1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: RZHDORZNDGYNOV-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 287.32, ALogP 4.77, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1c2ccccc2Oc2ccccc21
InChIKey: HORYLVQODYGBBZ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 332.32, ALogP 4.68, HBA 4, HBD 0, PSA 72.68, QED 0.5
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: KNOFGZVKVUGVOS-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 321.76, ALogP 5.42, HBA 2, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(C)[C@@H](NC(=O)Cc1ccccc1F)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: UXPZYDUDXSXQST-HSZRJFAPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.95, ALogP 4.57, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(C)[C@@H](NC(=O)Cc1cccc(F)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: VMSWIVPXQFNVHA-HSZRJFAPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 430.95, ALogP 4.57, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(C)[C@@H](NC(=O)Cc1cccc(Cl)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: KRYCCBLVGQUESB-HSZRJFAPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.41, ALogP 5.08, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CC(C)[C@@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: RYEYOCAUSXYRDA-HSZRJFAPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 447.41, ALogP 5.08, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1ccc(CC(=O)N[C@@H](C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C(C)C)cc1
InChIKey: UVGVTEMLTWWUPN-XMMPIXPASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.99, ALogP 4.74, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): Cc1ccccc1CCC(=O)N[C@@H](C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIKey: UPYAKVYJUXUDPY-RUZDIDTESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.02, ALogP 5.13, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): Cc1cccc(CCC(=O)N[C@@H](C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C(C)C)c1
InChIKey: VLGRVUOWKUZYPP-RUZDIDTESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.02, ALogP 5.13, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CC(C)[C@@H](NC(=O)CCc1ccccc1F)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: YWJJKEPBYDLZKV-XMMPIXPASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.98, ALogP 4.96, HBA 2, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CC(C)[C@@H](NC(=O)CCc1ccc(F)cc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: VLVKSKNOZUFXCR-XMMPIXPASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.98, ALogP 4.96, HBA 2, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): Cc1ccc(CCC(=O)N[C@@H](C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C(C)C)cc1
InChIKey: JHIUBSAFHHHZGV-RUZDIDTESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 441.02, ALogP 5.13, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CC(C)[C@@H](NC(=O)c1nc2ccccc2s1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: SRYDBXXPDHYHFT-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.01, ALogP 5.11, HBA 4, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: ZMEYVXBVFFMHLD-HSZRJFAPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.02, ALogP 5.72, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: NGDZQUCMKGSODW-MRXNPFEDSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 9827 nM (pChEMBL 5.010000228881836)
Descriptors: MW 399.46, ALogP 2.97, HBA 7, HBD 1, PSA 102.82, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc4ncccc4c3)c3c(N)ncnc32)C1
InChIKey: SVYZEVGLBXERTF-MRXNPFEDSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 7457 nM (pChEMBL 5.130000114440918)
Descriptors: MW 399.46, ALogP 2.97, HBA 7, HBD 1, PSA 102.82, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccnc4ccccc34)c3c(N)ncnc32)C1
InChIKey: PAINXDCXIGAJQR-CQSZACIVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 20439 nM (pChEMBL 4.690000057220459)
Descriptors: MW 399.46, ALogP 2.97, HBA 7, HBD 1, PSA 102.82, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc([S+](C)[O-])cc3)c3c(N)ncnc32)C1
InChIKey: WOMHUDZEMUYCEO-AIGSFVTNSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 21883 nM (pChEMBL 4.659999847412109)
Descriptors: MW 410.5, ALogP 2.16, HBA 7, HBD 1, PSA 112.99, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OC)cc3)c3c(N)ncnc32)C1
InChIKey: KFTSORBGYVVIBF-CQSZACIVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 4425 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.44, ALogP 2.43, HBA 7, HBD 1, PSA 99.16, QED 0.7
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(OC)c3)c3c(N)ncnc32)C1
InChIKey: QNXOPKBSBYKCNE-CQSZACIVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.44, ALogP 2.43, HBA 7, HBD 1, PSA 99.16, QED 0.7
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(F)(F)F)cc3)c3c(N)ncnc32)C1
InChIKey: VLDHVXBVOGCJAR-CQSZACIVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 52458 nM (pChEMBL 4.28000020980835)
Descriptors: MW 416.41, ALogP 3.44, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1
InChIKey: YEVHVFSOXUYCOT-CQSZACIVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 17744 nM (pChEMBL 4.75)
Descriptors: MW 416.41, ALogP 3.44, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: MOLFFFRLZHZCTJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 1713 nM (pChEMBL 5.769999980926514)
Descriptors: MW 539.47, ALogP 6.28, HBA 7, HBD 1, PSA 85.17, QED 0.33
Compound (SMILES): CC(C)NC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: JDJNTSQEVVKDDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2453 nM (pChEMBL 5.610000133514404)
Descriptors: MW 524.46, ALogP 5.47, HBA 6, HBD 2, PSA 87.97, QED 0.36
Compound (SMILES): CCCNC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: MBDFEYSTWDVXOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.46, ALogP 5.47, HBA 6, HBD 2, PSA 87.97, QED 0.35
Compound (SMILES): CCCCNC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: FZKJYQKVIPMHPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 538.48, ALogP 5.86, HBA 6, HBD 2, PSA 87.97, QED 0.29
Compound (SMILES): CS(=O)(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: GTUBFFSVRFOGEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 517.44, ALogP 4.31, HBA 7, HBD 1, PSA 93.01, QED 0.42
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: JLMDPVAMPFPKSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Displacement Assay (CP55940): Further characterization of select compounds was performed using radioligand displacement of [3H]1 and equilibrium dissociation constant (Ki) values were determined. Selectivity of these compounds at CB1 versus CB2 was also determined by obtaining Ki values at either receptor using displacement of [3H]CP55940 in membranes of CHO-K1 cells over-expressing either receptor. Data reported are average values from 3-6 measurements.
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 543.46, ALogP 6.19, HBA 6, HBD 1, PSA 75.94, QED 0.29
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: VTAYCQBRFIDJBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 5865 nM (pChEMBL 5.230000019073486)
Descriptors: MW 579.51, ALogP 5.74, HBA 7, HBD 1, PSA 93.01, QED 0.28
Compound (SMILES): NC(=O)C1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: NICTYBVLEDAXEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 5507 nM (pChEMBL 5.260000228881836)
Descriptors: MW 543.46, ALogP 5.81, HBA 6, HBD 1, PSA 89.93, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: DUEDSPYMVNBUKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 13947 nM (pChEMBL 4.860000133514404)
Descriptors: MW 615.57, ALogP 7.81, HBA 7, HBD 1, PSA 85.17, QED 0.22
Compound (SMILES): NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: XQBGHGICHOVVTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 1657 nM (pChEMBL 5.78000020980835)
Descriptors: MW 515.45, ALogP 6.24, HBA 6, HBD 1, PSA 72.86, QED 0.31
Compound (SMILES): CS(=O)(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CYDCEEAUKMSWFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 593.54, ALogP 5.83, HBA 7, HBD 1, PSA 93.01, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: OZQOPTUHOUIUGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 614.58, ALogP 7.38, HBA 6, HBD 2, PSA 87.97, QED 0.22
Compound (SMILES): CCNC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: JLVAHQKGPMYULG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 4645 nM (pChEMBL 5.329999923706055)
Descriptors: MW 586.53, ALogP 6.6, HBA 6, HBD 2, PSA 87.97, QED 0.23
Compound (SMILES): CC(C)NC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RCISLYYUAFRAKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 8946 nM (pChEMBL 5.050000190734863)
Descriptors: MW 600.55, ALogP 6.99, HBA 6, HBD 2, PSA 87.97, QED 0.22
Compound (SMILES): CCCNC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CVMCUOXJDFHVPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 7779 nM (pChEMBL 5.110000133514404)
Descriptors: MW 600.55, ALogP 6.99, HBA 6, HBD 2, PSA 87.97, QED 0.21
Compound (SMILES): CCCCNC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CHIFDHZBNSYDBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 614.58, ALogP 7.38, HBA 6, HBD 2, PSA 87.97, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: NSNQHMACSLZVFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 539.47, ALogP 6.6, HBA 7, HBD 1, PSA 85.17, QED 0.31
Compound (SMILES): CCCCNC(=O)N1CCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RKCFSDNIHLDNEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 538.48, ALogP 6.18, HBA 6, HBD 2, PSA 87.97, QED 0.27
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccccc12
InChIKey: HSCRHSNGDUAFBE-PZJWPPBQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): Cc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)cc2c1
InChIKey: MLWYWGHZOHABMH-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): Cc1ccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc2c1
InChIKey: STZQGKJXRVFJDJ-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(O)ccc2o1
InChIKey: YRSRVRMUNDNIIH-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 377.44, ALogP 2.97, HBA 5, HBD 2, PSA 78.6, QED 0.73
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(F)ccc2o1
InChIKey: NQINNTGTVUJDLU-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.44, ALogP 3.4, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(F)cc12
InChIKey: YTCKDPPOQBIMBR-PZJWPPBQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.46, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2c(F)cccc12
InChIKey: FZKCWERKKAIZGP-VQTJNVASSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.46, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Cc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)c(C)c2c1
InChIKey: GLDKDAVDPFANSF-RBBKRZOGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 389.5, ALogP 3.88, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(Cl)cc12
InChIKey: MQPOCGSNWJOACW-PZJWPPBQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 409.92, ALogP 4.22, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2c(Cl)cccc12
InChIKey: TTYPEICBBIVUBR-VQTJNVASSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 409.92, ALogP 4.22, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): COc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(Cl)cc12
InChIKey: OIRQDWMLNIFQQH-AZUAARDMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 425.92, ALogP 3.93, HBA 5, HBD 1, PSA 67.6, QED 0.67
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(Cl)cc(Br)c2o1
InChIKey: MFHBGUOACJIVFG-AZUAARDMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.79, ALogP 4.68, HBA 4, HBD 1, PSA 58.37, QED 0.6
Compound (SMILES): COc1ccccc1-c1cccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc12
InChIKey: GJGCMSZTXVMITL-RPLLCQBOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.57, ALogP 4.94, HBA 5, HBD 1, PSA 67.6, QED 0.44
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1
InChIKey: RHEXLHIHPNHWGB-UKILVPOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 438.53, ALogP 4.33, HBA 5, HBD 1, PSA 71.26, QED 0.5
Compound (SMILES): O=C(N[C@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-NQIIRXRSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.45, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): O=C(N[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-RXVVDRJESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.45, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): CCCC1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC)C2c1ccc(C(C)(C)C)cc1
InChIKey: PFFYWZYGIPXODD-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.57, ALogP 5.54, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCCC1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC(C)C)C2c1ccc(C(C)(C)C)cc1
InChIKey: HWCOMYJNKKDJOK-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 437.62, ALogP 6.18, HBA 4, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): CCCC1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)C2c1ccc(-c2ccccc2)cc1
InChIKey: SELHMJJKAWZPBV-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.53, ALogP 5.52, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C(C)C)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: YXNVYDRRFSHTBA-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.53, ALogP 5.38, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(CC(C)C)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: RTOJCKNSHFUOTQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 429.56, ALogP 5.77, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: SQSABQNRVFVKDA-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 449.55, ALogP 5.89, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(N(C)C)cc3)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: AMJXMOUZCJYKBR-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.62, ALogP 5.95, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: ULFUJLFTRWWLPO-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 415.53, ALogP 5.52, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: UXNDYTBILLMXOH-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 440.54, ALogP 5.61, HBA 4, HBD 2, PSA 71.19, QED 0.52
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(-c2ccccc2)c1
InChIKey: KSSJCZRUIAQQBT-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 5.13, HBA 4, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(-c2ccc(OC)cc2)c1
InChIKey: ZFJHGRJMAJOSFG-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.53, ALogP 5.14, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(-c2cccc(Cl)c2)c1
InChIKey: CDWGDHVMUBTLSL-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.95, ALogP 5.78, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(-c2cccnc2)c1
InChIKey: RXEKPKXECFTNJR-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 4.53, HBA 5, HBD 1, PSA 68.29, QED 0.76
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: MDWGQNDXBJQGLJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 5.04, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CC1=C(C(=O)OCC(F)(F)F)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: BXEFHJJQCSOFFQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 469.5, ALogP 6.06, HBA 4, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: WYHUPOLWGOCERL-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.59, ALogP 6.16, HBA 4, HBD 1, PSA 55.4, QED 0.56