lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: HYIPBGSVFCLHGF-DFHZLNFVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 733.74, ALogP 6.45, HBA 12, HBD 1, PSA 138.47, QED 0.11
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(C)=O)C2=O
InChIKey: XAGIAEOMIIISHO-IRLDBZIGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 107.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 432.43, ALogP 2.98, HBA 9, HBD 0, PSA 98.75, QED 0.61
Compound (SMILES): COc1ccc(C(=O)O[C@H]2C(=O)c3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: QTOKQSAAOPWAEX-VPUSJEBWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 524.52, ALogP 4.28, HBA 10, HBD 0, PSA 107.98, QED 0.38
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(OC)c(OC)c1)C2=O
InChIKey: SAXLHSJGMGUSJQ-IAPPQJPRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 554.55, ALogP 4.29, HBA 11, HBD 0, PSA 117.21, QED 0.33
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1cc(OC)c(OC)c(OC)c1)C2=O
InChIKey: PXFJDZAFLWYCTL-UHSQPCAPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 584.57, ALogP 4.3, HBA 12, HBD 0, PSA 126.44, QED 0.3
Compound (SMILES): C=CCOc1cc(C(=O)O[C@H]2C(=O)c3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(OCC=C)c1OCC=C
InChIKey: UBAXEAYKIBZNKA-LDNVYYCDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 662.69, ALogP 5.97, HBA 12, HBD 0, PSA 126.44, QED 0.12
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2C(=O)c3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: NXJOBOQNIOYQFI-AKMNDLLVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 550.56, ALogP 4.68, HBA 10, HBD 0, PSA 107.98, QED 0.26
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)C2=O
InChIKey: PMWJQAWAXJKNOD-VNKOPLACSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 580.59, ALogP 4.69, HBA 11, HBD 0, PSA 117.21, QED 0.23
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)C2=O
InChIKey: XEWUSMZNVDDSDW-BQGYHQMESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 610.61, ALogP 4.7, HBA 12, HBD 0, PSA 126.44, QED 0.21
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2=O
InChIKey: UYSYUYLPKSNFGN-CWTKIQHKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 691.66, ALogP 5.68, HBA 12, HBD 1, PSA 146.31, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2=O
InChIKey: AOWXCDZQBKSABG-LDNVYYCDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 721.69, ALogP 5.69, HBA 13, HBD 1, PSA 155.54, QED 0.17
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c1)C2=O
InChIKey: HTURZGPZGDXBHE-IBOTZCERSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 717.7, ALogP 6.08, HBA 12, HBD 1, PSA 146.31, QED 0.13
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c1)C2=O
InChIKey: SPGQDVWNVYQKAD-PCCUFMBJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 747.73, ALogP 6.09, HBA 13, HBD 1, PSA 155.54, QED 0.12
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncccc12
InChIKey: SWAGZEYGJLWAGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 194.2, ALogP 1.98, HBA 3, HBD 1, PSA 65.36, QED 0.59
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(Br)cc12
InChIKey: XTOBMPDPWTVRSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 273.09, ALogP 2.75, HBA 3, HBD 1, PSA 65.36, QED 0.68
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(O)cc12
InChIKey: DTGBXECCBCNBEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 210.2, ALogP 1.69, HBA 4, HBD 2, PSA 85.59, QED 0.59
Compound (SMILES): CCNc1cnc2[nH]c3cnc(C#N)cc3c2c1
InChIKey: KXBKUUKYZODBMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 237.27, ALogP 2.41, HBA 4, HBD 2, PSA 77.39, QED 0.72
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(N4CCOCC4)cc3)cc12
InChIKey: MIEQIOYZKJJFLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.4, ALogP 3.49, HBA 5, HBD 1, PSA 77.83, QED 0.6
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccccc3O)cc12
InChIKey: NMTUQTHXOJLRMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 286.29, ALogP 3.36, HBA 4, HBD 2, PSA 85.59, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1
InChIKey: QBZYUGXSSSASTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 327.35, ALogP 3.61, HBA 4, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CO)cc3)cc12
InChIKey: XKMUUDTXUUXZNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 300.32, ALogP 3.14, HBA 4, HBD 2, PSA 85.59, QED 0.6
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccc(CO)c3)cc12
InChIKey: UKGSDNPQGGCVHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 300.32, ALogP 3.14, HBA 4, HBD 2, PSA 85.59, QED 0.6
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccoc3)cc12
InChIKey: KZSZKBQXNVVBFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 260.26, ALogP 3.24, HBA 4, HBD 1, PSA 78.5, QED 0.57
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccs3)cc12
InChIKey: ZIPOVAOQUWRKDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 276.32, ALogP 3.71, HBA 4, HBD 1, PSA 65.36, QED 0.58
Compound (SMILES): Cn1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)n1
InChIKey: WXUPCRPVPCSKHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 274.29, ALogP 2.38, HBA 5, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ncc[nH]3)cc12
InChIKey: NDLWAVWPZSWZDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 260.26, ALogP 2.37, HBA 4, HBD 2, PSA 94.04, QED 0.55
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccccn3)cc12
InChIKey: AVKICMQLTOCMGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 271.28, ALogP 3.04, HBA 4, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccnc3)cc12
InChIKey: TXOCOARONBTPPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 271.28, ALogP 3.04, HBA 4, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccncc3)cc12
InChIKey: YINXIUHFNQEYDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 271.28, ALogP 3.04, HBA 4, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): CN1CCN(c2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1
InChIKey: DKBADOYJGAGSRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 368.44, ALogP 3.4, HBA 5, HBD 1, PSA 71.84, QED 0.59
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: PPYHOOZGDDPLKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 367.46, ALogP 4.64, HBA 4, HBD 1, PSA 68.6, QED 0.57
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1
InChIKey: JUFWFSABMFTGBO-CALCHBBNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 395.51, ALogP 5.41, HBA 4, HBD 1, PSA 68.6, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H](C)CN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1
InChIKey: WWFGJJXAAWQFJQ-CALCHBBNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 395.51, ALogP 5.13, HBA 4, HBD 1, PSA 68.6, QED 0.52
Compound (SMILES): CC1(C)CCCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1
InChIKey: KOGFSINKMHAXKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 395.51, ALogP 5.27, HBA 4, HBD 1, PSA 68.6, QED 0.51
Compound (SMILES): CC1(C)CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1
InChIKey: ULFLYJAOFSSHLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 395.51, ALogP 5.27, HBA 4, HBD 1, PSA 68.6, QED 0.51
Compound (SMILES): CC(C)(c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1)N1CCCCC1
InChIKey: SQRYUJGAQGHMFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 395.51, ALogP 5.37, HBA 4, HBD 1, PSA 68.6, QED 0.51
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(O)CC4)cc3)cc12
InChIKey: LSYSMDIKAFQRRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 383.46, ALogP 3.61, HBA 5, HBD 2, PSA 88.83, QED 0.56
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC[C@@H](O)C4)cc3)cc12
InChIKey: IXIKZBWGIPPSBJ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 383.46, ALogP 3.61, HBA 5, HBD 2, PSA 88.83, QED 0.56
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(F)CC4)cc3)cc12
InChIKey: TUYLVERIWIAINX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.45, ALogP 4.58, HBA 4, HBD 1, PSA 68.6, QED 0.56
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(C#N)CC4)cc3)cc12
InChIKey: JSXCSUSMRGBMGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 392.47, ALogP 4.39, HBA 5, HBD 1, PSA 92.39, QED 0.56
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: SDQRYPMSEJDQLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 369.43, ALogP 3.48, HBA 5, HBD 1, PSA 77.83, QED 0.6
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC5(CC4)COC5)cc3)cc12
InChIKey: RWFYAMVEFZZVDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.49, ALogP 4.26, HBA 5, HBD 1, PSA 77.83, QED 0.55
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)nc3)cc12
InChIKey: BOIVMJXJOVNQQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 368.44, ALogP 4.03, HBA 5, HBD 1, PSA 81.49, QED 0.59
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3nc(CN4CCCCC4)cs3)cc12
InChIKey: MBPIPVLDYQCJKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 374.47, ALogP 4.09, HBA 6, HBD 1, PSA 81.49, QED 0.58
Compound (SMILES): CCN1CCc2cc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)ccc2C1
InChIKey: XWNUTLMQEJHZAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 353.43, ALogP 4.03, HBA 4, HBD 1, PSA 68.6, QED 0.59
Compound (SMILES): CCN1CCc2sc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2C1
InChIKey: GCSYCHSHITWPIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 359.46, ALogP 4.09, HBA 5, HBD 1, PSA 68.6, QED 0.59
Compound (SMILES): c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: AGJHYDCWZUUFAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 342.45, ALogP 4.76, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): NC(=O)c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: CJNHSOPFLMXKDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 385.47, ALogP 3.86, HBA 4, HBD 2, PSA 87.9, QED 0.56
Compound (SMILES): CCNC(=O)c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: YKQWVJVJXZIDGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 413.53, ALogP 4.51, HBA 4, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): COc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: YXEHPUNPSRNFKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.47, ALogP 4.77, HBA 4, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): OCc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: MUWHBCPTIZWOPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 372.47, ALogP 4.26, HBA 4, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): Oc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: FCQLKAWVWVURRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 358.45, ALogP 4.47, HBA 4, HBD 2, PSA 65.04, QED 0.57
Compound (SMILES): c1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)o1
InChIKey: HFRNGSUSVIONOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 409.49, ALogP 5.42, HBA 5, HBD 1, PSA 70.84, QED 0.43
Compound (SMILES): c1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)s1
InChIKey: FQUTYOZUGJMHGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 425.56, ALogP 5.89, HBA 5, HBD 1, PSA 57.7, QED 0.39
Compound (SMILES): c1nnc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)o1
InChIKey: HKQUHJFCVOBXLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 410.48, ALogP 4.81, HBA 6, HBD 1, PSA 83.73, QED 0.46
Compound (SMILES): c1cc(-c2cnc3[nH]c4cnc(-c5cnoc5)cc4c3c2)ccc1CN1CCCCC1
InChIKey: OLGDXFNGTFBOPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 409.49, ALogP 5.42, HBA 5, HBD 1, PSA 70.84, QED 0.43
Compound (SMILES): Cn1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1
InChIKey: PAGGEPNXUBSPSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 422.54, ALogP 5.16, HBA 5, HBD 1, PSA 62.63, QED 0.43
Compound (SMILES): c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)c1
InChIKey: MJGVCCPVNPTNCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 419.53, ALogP 5.83, HBA 4, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): c1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)ccn1
InChIKey: IANXMZMJBKUVLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 419.53, ALogP 5.83, HBA 4, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): c1cnc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1
InChIKey: GXRLPTHGYBPIDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 420.52, ALogP 5.22, HBA 5, HBD 1, PSA 70.59, QED 0.43
Compound (SMILES): c1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cnn1
InChIKey: OIMVBDJSADQAOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 420.52, ALogP 5.22, HBA 5, HBD 1, PSA 70.59, QED 0.43
Compound (SMILES): c1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1
InChIKey: CJPWVSWHUPXWHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 420.52, ALogP 5.22, HBA 5, HBD 1, PSA 70.59, QED 0.43
Compound (SMILES): CC1(C)CC[C@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(C#N)=C[C@]6(C)C5=CC(=O)[C@@]4([C@@H]2C1)N(C1CCCCC1)C3=O
InChIKey: KHPZRFSKOJGJEJ-YYHAPLCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using testosterone as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 2535 nM (pChEMBL 5.599999904632568)
Descriptors: MW 570.82, ALogP 7.5, HBA 4, HBD 0, PSA 78.24, QED 0.33
Compound (SMILES): CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: REMZATIPDXZDEV-CXFHPJBZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 489.7, ALogP 6.79, HBA 4, HBD 0, PSA 75, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3(C)C)nc12
InChIKey: FUZRUDIEKWJRLC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of trypsin-induced Ca2+ responses pre-incubated for 30 mins before trypsin stimulation by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 495.6, ALogP 5.13, HBA 6, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): CCOC(=O)[C@H]1CCCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)[C@@H]1C
InChIKey: OLDPKSQUDSODMU-CJNGLKHVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of trypsin-induced Ca2+ responses pre-incubated for 30 mins before trypsin stimulation by FLIPR assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 478.45, ALogP 4.36, HBA 6, HBD 0, PSA 76.8, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)Cc4ccsc4)[C@@H](C)C3)nc12
InChIKey: XZOOMTKVHZNCPR-SFHVURJKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of trypsin-induced Ca2+ responses pre-incubated for 30 mins before trypsin stimulation by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.62, ALogP 4.64, HBA 6, HBD 0, PSA 70.81, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3n2)C(C)(C)C1
InChIKey: UPMAKYFEOQOERX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of SLIGKV-induced Ca2+ responses pre-incubated for 30 mins before SLIGKV stimulation by FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 509.63, ALogP 5.3, HBA 6, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to His-tagged PD-L1 (unknown origin) assessed as inhibition of interaction with PD1 preincubated for 15 mins followed by PD1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.59, ALogP 5.7, HBA 5, HBD 1, PSA 68.23, QED 0.43
Compound (SMILES): Cc1cc(CN2CCC(C(=O)NCCO)CC2)ccc1OCc1cccc(-c2ccccc2)c1C
InChIKey: GNYNBRZJXZBMFG-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to His-tagged PD-L1 (unknown origin) assessed as inhibition of interaction with PD1 preincubated for 15 mins followed by PD1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.63, ALogP 4.87, HBA 4, HBD 2, PSA 61.8, QED 0.47
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](C)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: QGXJVELKPSMEGB-QGZVFWFLSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to His-tagged PD-L1 (unknown origin) assessed as inhibition of interaction with PD1 preincubated for 15 mins followed by PD1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.91, ALogP 5.46, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): Cc1c(COc2ccc(CNCC3CCC(=O)N3)cc2)cccc1-c1ccccc1
InChIKey: NIVJEFTUALCIHL-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to His-tagged PD-L1 (unknown origin) assessed as inhibition of interaction with PD1 preincubated for 15 mins followed by PD1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 400.52, ALogP 4.61, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C#N)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIKey: WIPLIOVSJOEWFD-SANMLTNESA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to His-tagged PD-L1 (unknown origin) assessed as inhibition of interaction with PD1 preincubated for 15 mins followed by PD1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.57, ALogP 5.26, HBA 6, HBD 1, PSA 92.02, QED 0.44
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(CO)(CO)CO
InChIKey: FBYCPLYEOZCMPR-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to His-tagged PD-L1 (unknown origin) assessed as inhibition of interaction with PD1 preincubated for 15 mins followed by PD1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.56, ALogP 3.06, HBA 7, HBD 4, PSA 100.41, QED 0.32
Compound (SMILES): CC(Cc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: VKOXICYFEFRTQW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 264.37, ALogP 3.53, HBA 2, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): C[C@H](Cc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: VKOXICYFEFRTQW-CQSZACIVSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 264.37, ALogP 3.53, HBA 2, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): C[C@@H](Cc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: VKOXICYFEFRTQW-AWEZNQCLSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 264.37, ALogP 3.53, HBA 2, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): CC(Cc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: RXYLHGFSJJIGGC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 270.4, ALogP 3.6, HBA 3, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): CC(Cc1ccccc1-c1cccnc1)C1=NCCN1
InChIKey: GSYAQPWXFJPVPN-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 265.36, ALogP 2.93, HBA 3, HBD 1, PSA 37.28, QED 0.92
Compound (SMILES): CC(Cc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: DGCPOERQYSZMKR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 280.37, ALogP 3.24, HBA 3, HBD 2, PSA 44.62, QED 0.9
Compound (SMILES): Cc1ccccc1CC(C)C1=NCCN1
InChIKey: HDBLYESYOKKSIO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 202.3, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): Cc1ccccc1C[C@@H](C)C1=NCCN1
InChIKey: HDBLYESYOKKSIO-LLVKDONJSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 202.3, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): Cc1ccccc1C[C@H](C)C1=NCCN1
InChIKey: HDBLYESYOKKSIO-NSHDSACASA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 202.3, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CC(Cc1ccccc1Cl)C1=NCCN1
InChIKey: AYNXDFXUPKGGFC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 222.72, ALogP 2.52, HBA 2, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cc5ccc(O)cc5oc4=O)CC3)nc(N)c2cc1OC
InChIKey: CNMNBFPDHZVEGX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 477.48, ALogP 2, HBA 10, HBD 2, PSA 144.25, QED 0.42
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cn(-c5cc6ccc(O)cc6oc5=O)nn4)CC3)nc(N)c2cc1OC
InChIKey: OLJMQMOCFLSIIF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 544.53, ALogP 1.58, HBA 13, HBD 2, PSA 174.96, QED 0.31
Compound (SMILES): CCN(CC)c1ccc2cc(-n3cc(C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIKey: PXYNXQORCWJBOI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 599.65, ALogP 2.72, HBA 13, HBD 1, PSA 157.97, QED 0.26
Compound (SMILES): COc1cc2nc(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)nc(N)c2cc1OC
InChIKey: MGYNRIYGDOFIPG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 678.73, ALogP 5.03, HBA 11, HBD 4, PSA 176.51, QED 0.14
Compound (SMILES): CCN(CC)c1ccc2cc(-n3cc(CN4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIKey: KDSUSJUAJOGNPC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 585.67, ALogP 3.08, HBA 13, HBD 1, PSA 140.9, QED 0.25
Compound (SMILES): Cn1cc(-c2cc(Cl)c3ncc(Cc4ccc5ncccc5c4)n3c2)cn1
InChIKey: UNEXBUPPDWPCJV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.85, ALogP 4.53, HBA 5, HBD 0, PSA 48.01, QED 0.47
Compound (SMILES): Cn1cc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cn1
InChIKey: MSHBPDQSLWXXAL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 357.39, ALogP 4.01, HBA 5, HBD 0, PSA 48.01, QED 0.49
Compound (SMILES): OCCn1cc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cn1
InChIKey: FKLXLKYYJPYDEO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 387.42, ALogP 3.47, HBA 6, HBD 1, PSA 68.24, QED 0.5
Compound (SMILES): Fc1cc(-c2cnn(C3CCNCC3)c2)cn2c(Cc3ccc4ncccc4c3)cnc12
InChIKey: ZCGTUXSMTDHPIW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.5, ALogP 4.4, HBA 6, HBD 1, PSA 60.04, QED 0.46
Compound (SMILES): Fc1cc(-c2ccsc2)cn2c(Cc3ccc4ncccc4c3)cnc12
InChIKey: YAKWNNPRZYJPDP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 359.43, ALogP 5.34, HBA 4, HBD 0, PSA 30.19, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cn1
InChIKey: DGNSTLQTEUBSMX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 379.4, ALogP 4.55, HBA 5, HBD 0, PSA 66.87, QED 0.46
Compound (SMILES): Fc1cc(-c2ccc(N3CCOCC3)nc2)cn2c(Cc3ccc4ncccc4c3)cnc12
InChIKey: OLMUTDTXCLHHHG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 439.49, ALogP 4.51, HBA 6, HBD 0, PSA 55.55, QED 0.41
Compound (SMILES): N#Cc1cccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)c1
InChIKey: LGRDOTLNGPTKJX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 378.41, ALogP 5.15, HBA 4, HBD 0, PSA 53.98, QED 0.44
Compound (SMILES): Fc1cc(F)cc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)c1
InChIKey: AGULWVFNHADNDE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 389.38, ALogP 5.56, HBA 3, HBD 0, PSA 30.19, QED 0.4
Compound (SMILES): N#Cc1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F
InChIKey: AEELSNYNGAMYAA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 396.4, ALogP 5.29, HBA 4, HBD 0, PSA 53.98, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F
InChIKey: MGVBZZRVTXDFSU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 401.42, ALogP 5.43, HBA 4, HBD 0, PSA 39.42, QED 0.4
Compound (SMILES): CCO/N=C(\C)c1cc(F)c2ncc(Cc3ccc4ncccc4c3)n2c1
InChIKey: HJBBFDPKSRIPHZ-AFUMVMLFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 362.41, ALogP 4.37, HBA 5, HBD 0, PSA 51.78, QED 0.39
Compound (SMILES): CNC(=O)c1cccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)c1
InChIKey: QZJRILHHQOUNIE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.45, ALogP 4.64, HBA 4, HBD 1, PSA 59.29, QED 0.47
Compound (SMILES): CNC(=O)c1cc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)ccc1F
InChIKey: PUNMOMPUTCNIOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 428.44, ALogP 4.78, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): CNC(=O)c1cc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)ccc1Cl
InChIKey: AOVTWYQGWKGKDO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.9, ALogP 5.29, HBA 4, HBD 1, PSA 59.29, QED 0.41