lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2cc(Br)ccc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: BACZPYJUEZJHDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 4544 nM (pChEMBL 5.340000152587891)
Descriptors: MW 416.28, ALogP 5.24, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): O=C1Nc2c(Br)cccc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: UBWOYAHTNNNZIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 416.28, ALogP 5.24, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: KMXYTUMWDQTWTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 381.39, ALogP 4.17, HBA 3, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): O=C1Nc2cc(C(=O)O)ccc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: HLKARGIXQHWNKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 381.39, ALogP 4.17, HBA 3, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): O=C1Nc2c(C(=O)O)cccc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: FEIFRPGVCLWCHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 20716 nM (pChEMBL 4.679999828338623)
Descriptors: MW 381.39, ALogP 4.17, HBA 3, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): Nc1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: VUGNKDMNPGNWRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.4, ALogP 4.06, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Cc1ccc(C(=C2C(=O)Nc3ccc(C(=O)O)cc32)c2nc3ccccc3[nH]2)cc1
InChIKey: RHEKRIVAMQDVLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 395.42, ALogP 4.48, HBA 3, HBD 3, PSA 95.08, QED 0.45
Compound (SMILES): Cc1ccc(C(=C2C(=O)Nc3ccc(N)cc32)c2nc3ccccc3[nH]2)cc1
InChIKey: XEXXZNRVWFKESS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 366.42, ALogP 4.36, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): COc1ccc2[nH]c(C(=C3C(=O)Nc4ccc(C(=O)O)cc43)c3ccccc3)nc2c1
InChIKey: GTHUEDBAWKTNDV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 411.42, ALogP 4.18, HBA 4, HBD 3, PSA 104.31, QED 0.44
Compound (SMILES): COc1ccc2[nH]c(C(=C3C(=O)Nc4ccc(N)cc43)c3ccccc3)nc2c1
InChIKey: QWWZHEAIYHIEKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 382.42, ALogP 4.06, HBA 4, HBD 3, PSA 93.03, QED 0.37
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: XZPCRXOMUZGUNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 436.52, ALogP 5, HBA 3, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: NAHZLQDLUYGRTF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.49, ALogP 3.85, HBA 4, HBD 3, PSA 96.11, QED 0.31
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: TWCZHQYHTGRVAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 4322 nM (pChEMBL 5.360000133514404)
Descriptors: MW 463.54, ALogP 3.86, HBA 4, HBD 2, PSA 81.33, QED 0.45
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: MRFCSJAZCKMBDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 472.57, ALogP 4.55, HBA 4, HBD 3, PSA 103.95, QED 0.27
Compound (SMILES): COCCNS(=O)(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: BJAASXVXFJHSDM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 474.54, ALogP 3.4, HBA 5, HBD 3, PSA 113.18, QED 0.28
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: QBVSDKQSKUMRFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 499.6, ALogP 3.41, HBA 5, HBD 2, PSA 98.4, QED 0.42
Compound (SMILES): CCN1CCC(Oc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)CC1
InChIKey: MVPVPEPQINQQJL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 494.6, ALogP 5.35, HBA 5, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): CCN1CCCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)C1
InChIKey: SYFRIDPPPMYGGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 > 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)CC1
InChIKey: LETIJBVXDGOQFG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): COCCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: RWHCDDJSGYJEHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 82.28, QED 0.32
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: QSWVENZGENITTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 463.59, ALogP 5.37, HBA 4, HBD 3, PSA 73.05, QED 0.35
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(C)cc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: ACSSIWPJCYCXGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 477.61, ALogP 5.68, HBA 4, HBD 3, PSA 73.05, QED 0.32
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(OC)cc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: OAFIHAHWHDARSB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: IRVGRHMDHCZIOZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.58, ALogP 5.51, HBA 4, HBD 3, PSA 73.05, QED 0.33
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cc(F)cc(F)c2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: UIPHWSFCVAAJDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 499.57, ALogP 5.65, HBA 4, HBD 3, PSA 73.05, QED 0.31
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2ncc[nH]2)C(=O)N3)CC1
InChIKey: PAUHYDQXWBOZBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 413.53, ALogP 4.22, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2ncc[nH]2)C(=O)N3)CC1
InChIKey: CYPOOUITBHWAKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.52, ALogP 4.36, HBA 4, HBD 3, PSA 73.05, QED 0.53
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(Cl)cc2)c2ncc[nH]2)C(=O)N3)CC1
InChIKey: XHCPCYVQXFHJAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.97, ALogP 4.87, HBA 4, HBD 3, PSA 73.05, QED 0.49
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)O
InChIKey: OTUUJYMWHSXGMZ-KJHGUJGESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human GFP-tagged P2Y6 receptor expressed in human 1321N1 cells assessed as intracellular calcium mobilization by fura2/AM-based fluorescence spectrophotometry
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.01
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)O
InChIKey: OTUUJYMWHSXGMZ-ZXRUYLDDSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human GFP-tagged P2Y6 receptor expressed in human 1321N1 cells assessed as intracellular calcium mobilization by fura2/AM-based fluorescence spectrophotometry
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 430.01
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIKey: JVYGPMMRQKDOAE-XGPBXYPESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human GFP-tagged P2Y6 receptor expressed in human 1321N1 cells assessed as intracellular calcium mobilization by fura2/AM-based fluorescence spectrophotometry
Measurement: EC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 509.99
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIKey: JVYGPMMRQKDOAE-JCIIKGSNSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human GFP-tagged P2Y6 receptor expressed in human 1321N1 cells assessed as intracellular calcium mobilization by fura2/AM-based fluorescence spectrophotometry
Measurement: EC50 = 20110 nM (pChEMBL 4.699999809265137)
Descriptors: MW 509.99
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: GJNNGZJKVSNGHN-GWZBIGNLSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human GFP-tagged P2Y6 receptor expressed in human 1321N1 cells assessed as intracellular calcium mobilization by fura2/AM-based fluorescence spectrophotometry
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 766.2
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: GJNNGZJKVSNGHN-IAFXRAFASA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human GFP-tagged P2Y6 receptor expressed in human 1321N1 cells assessed as intracellular calcium mobilization by fura2/AM-based fluorescence spectrophotometry
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 766.2
Compound (SMILES): COc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc(OC)c(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: OIQNHQYHXLYPKB-WATVCZEXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human GFP-tagged P2Y6 receptor expressed in human 1321N1 cells assessed as intracellular calcium mobilization by fura2/AM-based fluorescence spectrophotometry
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 770.38, ALogP -4.29, HBA 21, HBD 9, PSA 376.38, QED 0.08
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(OC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: YNTLSUREFVNQIU-WATVCZEXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human GFP-tagged P2Y6 receptor expressed in human 1321N1 cells assessed as intracellular calcium mobilization by fura2/AM-based fluorescence spectrophotometry
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 766.2
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HFPQTPQWHHTLHT-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.23, ALogP -1.68, HBA 10, HBD 6, PSA 197.61, QED 0.23
Compound (SMILES): CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: ZOMKSZCIFXYBAD-FLVCZDKCSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): CCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: GTPMKIMWTOQDDD-FLVCZDKCSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.68, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.48
Compound (SMILES): CCCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: VUOWIKVAZCISFN-AMPLGARNSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.71, ALogP 6.09, HBA 3, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): CCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DVKVHKNXJVRDDO-ZGVHTVKOSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 406.65, ALogP 5.31, HBA 3, HBD 3, PSA 60.69, QED 0.54
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CCCc1ccccc1
InChIKey: WKFQLBHEUQAPTL-DVZWKXOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.7, ALogP 5.75, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CCCc1cccnc1
InChIKey: VLBUWVDTAASRIC-GVYVBWJFSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.68, ALogP 5.15, HBA 4, HBD 3, PSA 73.58, QED 0.57
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CCCc1ccncc1
InChIKey: MOMGYOZGOBGZPA-GVYVBWJFSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.68, ALogP 5.15, HBA 4, HBD 3, PSA 73.58, QED 0.57
Compound (SMILES): CCCCCC[C@@](O)(CC)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KXNCPBQHKGCDBR-AMPLGARNSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 434.71, ALogP 6.09, HBA 3, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): CCCCCC[C@@](O)(c1ccccc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PVORLLCKFQCPSM-YIPFSBFCSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.75, ALogP 6.84, HBA 3, HBD 3, PSA 60.69, QED 0.37
Compound (SMILES): CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: ZOMKSZCIFXYBAD-LRHBWNCWSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): COCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: BOHWSDIKQDNBDG-ZGVHTVKOSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.65, ALogP 4.54, HBA 4, HBD 3, PSA 69.92, QED 0.55
Compound (SMILES): [2H]C([2H])(CC(C)C)C([2H])([2H])[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: ZOMKSZCIFXYBAD-OPXQRMHBSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): [2H]C([2H])(CCCC)C([2H])([2H])[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: GTPMKIMWTOQDDD-BOIGZIOJSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.68, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.48
Compound (SMILES): [2H][C@H](CC(C)C)[C@@H]([2H])[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZOMKSZCIFXYBAD-VHHHPUJESA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): [2H][C@@H](CC(C)C)[C@H]([2H])[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZOMKSZCIFXYBAD-ANTRQKSKSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Activation of SHh in mouse Light2 cells assessed as induction of Gli-mediated luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(NO)cc1)N(CCOc1ccc2ccccc2c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KVPUAIYIBNDBLI-GNADVCDUSA-N
Target: GTPase NRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01111
Assay: Inhibition of N-Ras expressed in Escherichia coli using [3H]GDP and [3H]GTP assessed as inhibition of intrinsic nucleotide exchange by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 520.56, ALogP 0.51, HBA 10, HBD 6, PSA 169.02, QED 0.22
Compound (SMILES): O=S(=O)(NCCOc1ccc2ccccc2c1)c1ccc(NO)cc1
InChIKey: WPPIAVCIUZNQCQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12V RAS mutant (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.42, ALogP 3, HBA 5, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): c1ccc2c(Cc3nc4ccncc4[nH]3)c[nH]c2c1
InChIKey: IYXGZEZOEUQOLV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to human KRAS G12D mutant (1 to 169 residues) expressed in Escherichia coli BL21(DE3) by HSQC NMR spectroscopy
Measurement: Kd = 1200000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 248.29, ALogP 3.03, HBA 2, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1C/C=C\CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RVFTWZXOLYRPQN-NEMAPAQASA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Binding affinity to His6-tagged HRas expressed in Escherichia coli (BL21) by fluorescence polarization assay
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1988.28
Compound (SMILES): COc1c(C(=O)NCCN2CCCC2)sc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIKey: QJZWMYPQWAPKKV-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 489.6, ALogP 3.93, HBA 7, HBD 1, PSA 80.64, QED 0.38
Compound (SMILES): COc1c(C(=O)NCCN2CCCC2)oc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIKey: CYRPVFKRGNJLEZ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.53, ALogP 3.46, HBA 7, HBD 1, PSA 93.78, QED 0.39
Compound (SMILES): COc1c(C(=O)NCCN2CCCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIKey: HVRFPKWTLLAQAY-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 486.57, ALogP 3.21, HBA 7, HBD 1, PSA 85.57, QED 0.39
Compound (SMILES): CCOc1c(C(=O)NCCN2CCCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIKey: SBRCZBFNAFQHCR-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.6, ALogP 3.6, HBA 7, HBD 1, PSA 85.57, QED 0.36
Compound (SMILES): COc1c(C(=O)NCCN2CCCCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIKey: LHJAJTJCYQCMFN-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 500.6, ALogP 3.6, HBA 7, HBD 1, PSA 85.57, QED 0.37
Compound (SMILES): COc1c(C(=O)NCCN2CCOCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIKey: MGXSPDZHQQULBW-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 502.57, ALogP 2.45, HBA 8, HBD 1, PSA 94.8, QED 0.37
Compound (SMILES): COc1c(C(=O)NC2CCNCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIKey: OZKBASAPDYUAFO-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.55, ALogP 2.87, HBA 7, HBD 2, PSA 94.36, QED 0.42
Compound (SMILES): COc1c(C(=O)NC2CCN(CCO)CC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIKey: APXCVYPSILYWCO-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 516.6, ALogP 2.57, HBA 8, HBD 2, PSA 105.8, QED 0.35
Compound (SMILES): C=CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIKey: PMCIXWNNIZWGKA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 429.5, ALogP 2.45, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: JVORFELJEOWNHO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 309.39, ALogP 0.51, HBA 4, HBD 1, PSA 83.71, QED 0.82
Compound (SMILES): NCc1ccc(CNC(=O)c2cccc(-c3noc(CN(Cc4ccccn4)S(=O)(=O)/C=C/c4ccccc4)n3)c2)cc1
InChIKey: GMOOKVYVSFHEAB-FBMGVBCBSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 594.7, ALogP 4.52, HBA 8, HBD 2, PSA 144.31, QED 0.21
Compound (SMILES): Cc1cnn(C(=O)c2ccc(Br)s2)c1
InChIKey: PUGDJGPKOBKDIP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.14, ALogP 2.7, HBA 4, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): CCn1nc(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: OYEOXFZRVNDRKZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.32, ALogP 0.53, HBA 8, HBD 0, PSA 91.9, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIKey: ANNVTFXGUOTPFJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.47, ALogP 2.19, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIKey: AUAPVOQGBUKHMB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.93, ALogP 2.71, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: ZWDDUNMMFDVANI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to AT2 receptor (unknown origin)
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2)c1
InChIKey: KOVZOWCOIHNZDS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 503.65, ALogP 4.91, HBA 8, HBD 1, PSA 107.36, QED 0.29
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2CC)c1
InChIKey: OTPYHEJTUKIBIA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 531.7, ALogP 5.47, HBA 8, HBD 1, PSA 107.36, QED 0.25
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc(OC)c1O
InChIKey: ICEFORRNJVZCHJ-FSJBWODESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.4, ALogP 4.07, HBA 6, HBD 2, PSA 93.29, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1cc2ccccc2cc1O
InChIKey: XTFYZTFVHVNUEN-KEBDBYFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR LBD assessed as inhibition of DHT-induced fluorescent labeled D11-FxxLF recruitment after 2 to 4 hrs by TR-FRET assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 385.22, ALogP 3.78, HBA 4, HBD 3, PSA 81.92, QED 0.47
Compound (SMILES): O=C(N/N=C/c1cc2ccccc2cc1O)c1cc2ccccc2cc1O
InChIKey: VELVWXVAMXOEHT-YDZHTSKRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR LBD assessed as inhibition of DHT-induced fluorescent labeled D11-FxxLF recruitment after 2 to 4 hrs by TR-FRET assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.38, ALogP 4.17, HBA 4, HBD 3, PSA 81.92, QED 0.38
Compound (SMILES): CCCOc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1
InChIKey: PFWPEICVADQUKT-BUVRLJJBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR LBD assessed as inhibition of DHT-induced fluorescent labeled D11-FxxLF recruitment after 2 to 4 hrs by TR-FRET assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 372.42, ALogP 5.14, HBA 4, HBD 1, PSA 63.83, QED 0.38
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIKey: KTJUGKNFZGGFIC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 264.27, ALogP 2.07, HBA 6, HBD 1, PSA 98.02, QED 0.68
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: GBIYTQDLUFSOHI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 263.28, ALogP 1.86, HBA 5, HBD 2, PSA 92.18, QED 0.88
Compound (SMILES): O=C(O)c1ccc(-c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIKey: YNPKUFQHGDKNKG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 325.35, ALogP 3.16, HBA 5, HBD 2, PSA 92.18, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
InChIKey: YPENSURPUBHKQM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 343.34, ALogP 3.29, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccc(C(=O)O)cc3)s2)cc1
InChIKey: DGYUPENFFDJHHX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 355.38, ALogP 3.16, HBA 6, HBD 2, PSA 101.41, QED 0.73
Compound (SMILES): O=C(O)c1ccc(-c2nnc(NC(=O)c3cccs3)s2)cc1
InChIKey: LABVHYDUJPSQSC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 331.38, ALogP 3.22, HBA 6, HBD 2, PSA 92.18, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-c2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: GERCQXBTVUDQRL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 315.31, ALogP 2.75, HBA 6, HBD 2, PSA 105.32, QED 0.77
Compound (SMILES): O=C(CO)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: DRKGAPOADLHHHK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 279.28, ALogP 0.83, HBA 6, HBD 3, PSA 112.41, QED 0.76
Compound (SMILES): COCC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: BNMCWSFKDYDUQU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 293.3, ALogP 1.49, HBA 6, HBD 2, PSA 101.41, QED 0.87
Compound (SMILES): O=C(O)c1ccc(-c2nnc(NC(=O)C3CC3)s2)cc1
InChIKey: LRNQGJZKRXRVKO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 289.32, ALogP 2.25, HBA 5, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): C/C=C(\C)C(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: YTEQYCPNNDZMAE-FPYGCLRLSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 303.34, ALogP 2.81, HBA 5, HBD 2, PSA 92.18, QED 0.85
Compound (SMILES): COCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: XPFWYXRGGBIHHM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.33, ALogP 2.1, HBA 7, HBD 2, PSA 110.64, QED 0.78
Compound (SMILES): C=CCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: HELRFHPSMXKESE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 305.32, ALogP 2.64, HBA 6, HBD 2, PSA 101.41, QED 0.82
Compound (SMILES): CCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: IQEADNPONBCXRS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 307.33, ALogP 2.86, HBA 6, HBD 2, PSA 101.41, QED 0.88
Compound (SMILES): CC(C)OC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: GCRBCSGAZDAHBH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.33, ALogP 2.86, HBA 6, HBD 2, PSA 101.41, QED 0.9
Compound (SMILES): CCCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: GLVYEAAMGIIWQC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 321.36, ALogP 3.25, HBA 6, HBD 2, PSA 101.41, QED 0.79
Compound (SMILES): CC(C)COC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: JZFVHTJCUGFDSH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 321.36, ALogP 3.11, HBA 6, HBD 2, PSA 101.41, QED 0.88
Compound (SMILES): CCCCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: XJYNXIQVDQXCEJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.39, ALogP 3.64, HBA 6, HBD 2, PSA 101.41, QED 0.75
Compound (SMILES): CCCCCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
InChIKey: MHBQGLYARABAQE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 349.41, ALogP 4.03, HBA 6, HBD 2, PSA 101.41, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3)s2)cc1
InChIKey: UPIVZLFKYMNZDG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.39, ALogP 3.77, HBA 5, HBD 2, PSA 88.52, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccc(C(=O)O)cc3)o2)cc1
InChIKey: WPIMXFUVXTWKAB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 339.31, ALogP 2.7, HBA 6, HBD 2, PSA 114.55, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccc(C(=O)O)cc3)[nH]n2)cc1
InChIKey: AGHCCSPLRUNTDV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.34, ALogP 3.04, HBA 4, HBD 3, PSA 104.31, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2cnc(-c3ccc(C(=O)O)cc3)s2)cc1
InChIKey: KCAZDYAGUXKKQM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.39, ALogP 3.77, HBA 5, HBD 2, PSA 88.52, QED 0.73
Compound (SMILES): Cc1ccc2cccc(OCc3cc(S(=O)(=O)N4CCC[C@H]4C(=O)NCC4CCNCC4)ccc3Cl)c2n1
InChIKey: FGPMFDQYQVBVJB-VWLOTQADSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 557.12, ALogP 4.04, HBA 6, HBD 2, PSA 100.63, QED 0.43
Compound (SMILES): Cc1c(Cl)ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCC2CCNCC2)c1Cl
InChIKey: IGZMXWNBQAYASX-HNNXBMFYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 receptor
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 434.39, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): Cc1c(Cl)ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC2CCNCC2)c1Cl
InChIKey: NALPBVLNZUAORP-BJKOFHAPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to B1 receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 612.62, ALogP 2.92, HBA 6, HBD 5, PSA 142.42, QED 0.21
Compound (SMILES): Cc1c(Cl)ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCC(=O)N(CCCCN)CC2CCNCC2)c1Cl
InChIKey: TZNAYZDIQFFJSU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to B1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 626.65, ALogP 3.22, HBA 6, HBD 3, PSA 124.84, QED 0.26
Compound (SMILES): Cc1c(Cl)ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCC(=O)N(CCCCN2CCCC2)Cc2ccc(C(=N)N)cc2)c1Cl
InChIKey: HTHGZBBEMMWAFQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to B1 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 715.75, ALogP 4.84, HBA 6, HBD 3, PSA 139.9, QED 0.1
Compound (SMILES): Cc1c(Cl)ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl
InChIKey: MHMIACIGIQEXEH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 511.48, ALogP 3.71, HBA 5, HBD 1, PSA 82.08, QED 0.56