lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(/C=C/c3ccccc3)c(C(=O)O)n1)CC2
InChIKey: QHVWPVAAUXGCDC-BUHFOSPRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 532.63, ALogP 6.37, HBA 6, HBD 2, PSA 95.42, QED 0.26
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(/C=C/Cc3ccccc3)c(C(=O)O)n1)CC2
InChIKey: VZUNWIPYYYSXBE-WUXMJOGZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 546.65, ALogP 6.46, HBA 6, HBD 2, PSA 95.42, QED 0.24
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccccc3)s1)CC2
InChIKey: BRLWTVUGQTUPNI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 556.67, ALogP 5.89, HBA 8, HBD 2, PSA 104.65, QED 0.25
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccccc3)s1)CC2
InChIKey: GMBBUSJVBYODHI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 570.7, ALogP 6.28, HBA 8, HBD 2, PSA 104.65, QED 0.2
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCCOc3ccccc3)s1)CC2
InChIKey: FRUDYWIWTCLDFS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 584.72, ALogP 6.67, HBA 8, HBD 2, PSA 104.65, QED 0.18
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3)n2)c1
InChIKey: WLMNKPZFGDGAIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 557.63, ALogP 4.91, HBA 8, HBD 3, PSA 139.38, QED 0.23
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)n2)c1
InChIKey: QMNCWLZBRSTKTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 575.62, ALogP 5.05, HBA 8, HBD 3, PSA 139.38, QED 0.22
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5)CC4)cc3)n2)c1
InChIKey: HDVHNQRHFIRVBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 592.08, ALogP 5.57, HBA 8, HBD 3, PSA 139.38, QED 0.2
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Br)cc5)CC4)cc3)n2)c1
InChIKey: ORFRCNMWLXDDEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 636.53, ALogP 5.68, HBA 8, HBD 3, PSA 139.38, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)cc3)CC2)cc1
InChIKey: GYHVOCADFBWUEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 571.66, ALogP 5.22, HBA 8, HBD 3, PSA 139.38, QED 0.22
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C(F)(F)F)cc5)CC4)cc3)n2)c1
InChIKey: BPZWKCFQGZOCKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 219.9 nM (pChEMBL 6.659999847412109)
Descriptors: MW 625.63, ALogP 5.93, HBA 8, HBD 3, PSA 139.38, QED 0.18
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)n2)c1
InChIKey: JFNLWZOMZWJCEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 593.61, ALogP 5.19, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)c1
InChIKey: SEERCQIVLBZZJL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 593.61, ALogP 5.19, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Br)cc5)CC4)cc3F)n2)c1
InChIKey: HMHXIEFKRAYION-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 654.52, ALogP 5.82, HBA 8, HBD 3, PSA 139.38, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)c(F)c3)CC2)cc1
InChIKey: PATWJULQBOCIBW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 605.65, ALogP 5.06, HBA 9, HBD 3, PSA 148.61, QED 0.2
Compound (SMILES): COc1cccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)c(F)c3)CC2)c1
InChIKey: UOHFAMGTXFZOIS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 605.65, ALogP 5.06, HBA 9, HBD 3, PSA 148.61, QED 0.2
Compound (SMILES): Cc1cccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)c(F)c3)CC2)c1
InChIKey: UEDFYYHMTWUBIY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 589.65, ALogP 5.36, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)n2)c1
InChIKey: UFAGKVVNSAVENQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 575.62, ALogP 5.05, HBA 8, HBD 3, PSA 139.38, QED 0.22
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(F)c5)CC4)cc3F)n2)c1
InChIKey: MCCRETZLJIMVSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 593.61, ALogP 5.19, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(Cl)c5)CC4)cc3F)n2)c1
InChIKey: GJEWUZOGSANRGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 610.07, ALogP 5.71, HBA 8, HBD 3, PSA 139.38, QED 0.19
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(C(F)(F)F)c5)CC4)cc3F)n2)c1
InChIKey: DOHXUBMMYMAIQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 643.62, ALogP 6.07, HBA 8, HBD 3, PSA 139.38, QED 0.14
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)CC4)cc3F)n2)c1
InChIKey: FSIGDVDBQOCGEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 678.06, ALogP 6.73, HBA 8, HBD 3, PSA 139.38, QED 0.12
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C#N)c(C(F)(F)F)c5)CC4)cc3F)n2)c1
InChIKey: KNISMHTZOLRFJC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 668.63, ALogP 5.94, HBA 9, HBD 3, PSA 163.17, QED 0.14
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)cc1
InChIKey: JGJNYXBFXRDVDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 593.61, ALogP 5.19, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: IRYMLYQXVLFVAF-NUMJAJDCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 820.65, ALogP 1.86, HBA 8, HBD 5, PSA 222.52, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: VRQUIVOUDQMPCM-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 898.55, ALogP 0.35, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: LVZVUZUDRDMDPR-LVCGBWMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 839.69, ALogP 1.16, HBA 8, HBD 7, PSA 255.74, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: PHPBSUCWKAPUKN-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 917.59, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: YWGVRYQGDWGUEQ-NUMJAJDCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 729.19, ALogP 1.91, HBA 8, HBD 5, PSA 222.52, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: QZGVEZCPDSNBNU-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 807.09, ALogP 0.4, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: VUNSGMTWWHNMCR-LVCGBWMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 748.24, ALogP 1.21, HBA 8, HBD 7, PSA 255.74, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: XNNYSCVYNQVQJY-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 826.14, ALogP -0.3, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: JJTJWOVSKJEHAG-NGGBVGMDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 842.69, ALogP 3.37, HBA 7, HBD 3, PSA 185.05, QED 0.12
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: TXIZCZHBHNBKGV-WXLIJKPESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 923.59, ALogP 4.06, HBA 5, HBD 3, PSA 141.91, QED 0.21
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: KVQGJJITMKEOIT-LVCGBWMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 839.69, ALogP 1.16, HBA 8, HBD 7, PSA 255.74, QED 0.03
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: VRKYHDRVUUOKKK-KJZFSMDESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 920.59, ALogP 1.86, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: GJZHLYIBXOWJKU-BXFKGPMUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 806.71, ALogP 1.48, HBA 6, HBD 6, PSA 203.81, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: BREKSMRQZMZPOF-ZCDJCHCMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 901.54, ALogP 2.56, HBA 6, HBD 5, PSA 179.38, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: CJBHZSUJHMFDKA-VUUGUBDXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 787.66, ALogP 2.18, HBA 6, HBD 4, PSA 170.59, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: BTZCGWWDLJTNOS-YAOOYPAMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 817.65, ALogP -0.34, HBA 9, HBD 9, PSA 293.21, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: OSEXSABCCQOXJC-KSAQDQTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 784.66, ALogP -0.02, HBA 7, HBD 8, PSA 241.28, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: PWZJAZOJNHGNAE-KJZFSMDESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 920.59, ALogP 1.86, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: HKVOSRMTVSSIAS-BXFKGPMUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 806.71, ALogP 1.48, HBA 6, HBD 6, PSA 203.81, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: OZEVBAXQHWJSPH-QEGGNFSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 836.69, ALogP -1.04, HBA 9, HBD 11, PSA 326.43, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: IOJFRQGJPQUOBZ-LNQJTCQQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 803.71, ALogP -0.73, HBA 7, HBD 10, PSA 274.5, QED 0.04
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: GNQGCPDUNTUXRN-NGGBVGMDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 751.24, ALogP 3.42, HBA 7, HBD 3, PSA 185.05, QED 0.15
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: BRHJGNGRKGUNEV-WXLIJKPESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 832.14, ALogP 4.11, HBA 5, HBD 3, PSA 141.91, QED 0.21
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: FRQRBVKRHSJQBA-SGFCCVKTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 718.25, ALogP 3.73, HBA 5, HBD 2, PSA 133.12, QED 0.3
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: WRDMFXUZEGBCFH-LVCGBWMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 748.24, ALogP 1.21, HBA 8, HBD 7, PSA 255.74, QED 0.04
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: HYDIJIIDKAQFOX-KJZFSMDESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 829.14, ALogP 1.91, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: LPLMVLIJRNIPDJ-BXFKGPMUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 715.26, ALogP 1.53, HBA 6, HBD 6, PSA 203.81, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: HMZWVQZWNCKGKQ-ZCDJCHCMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 810.09, ALogP 2.61, HBA 6, HBD 5, PSA 179.38, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: GANHDURLJRWNPW-VUUGUBDXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 696.21, ALogP 2.23, HBA 6, HBD 4, PSA 170.59, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: RLQIWZIEXNXVAG-YAOOYPAMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 726.2, ALogP -0.29, HBA 9, HBD 9, PSA 293.21, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: SFUKGKYJKCDOSD-KSAQDQTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 693.21, ALogP 0.02, HBA 7, HBD 8, PSA 241.28, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: RJGBLVZDUPPRKD-KJZFSMDESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 829.14, ALogP 1.91, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: UDTDAUDLFJWRTA-BXFKGPMUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 715.25, ALogP 1.53, HBA 6, HBD 6, PSA 203.81, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: GMGHPOPYDOGYAJ-QEGGNFSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 745.24, ALogP -1, HBA 9, HBD 11, PSA 326.43, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: ZEERQGKZPWTLQI-LNQJTCQQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 712.26, ALogP -0.68, HBA 7, HBD 10, PSA 274.5, QED 0.06
Compound (SMILES): O=C(O)c1ccc2c(c1)ncn2Cc1cccc(C(F)(F)F)c1
InChIKey: JAFOSQHHACGWOK-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase, chloroplastic (SINGLE PROTEIN), Pisum sativum
UniProt: P30124
Assay: Inhibition of Pisum sativum PBGS using 5-ALA as substrate
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 320.27, ALogP 3.8, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)c1ccc2nc(CCNC(=O)c3cccs3)n(Cc3cccc(C(F)(F)F)c3)c2c1
InChIKey: NOXYFBDONIJCDT-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase, chloroplastic (SINGLE PROTEIN), Pisum sativum
UniProt: P30124
Assay: Inhibition of Pisum sativum PBGS using 5-ALA as substrate
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): O=C(NCCc1nc2c(C(=O)O)cccc2n1Cc1cccc(C(F)(F)F)c1)c1cccs1
InChIKey: HMUXJMNACRLQLH-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACB2
Assay: Stimulation of Escherichia coli recombinant PBGS using 5-ALA as substrate
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1ccc(C(F)(F)F)cc1
InChIKey: NKENNYJZMFTMAS-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase, chloroplastic (SINGLE PROTEIN), Pisum sativum
UniProt: P30124
Assay: Inhibition of Pisum sativum PBGS using 5-ALA as substrate
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)ncn2Cc1ccc(C(F)(F)F)cc1
InChIKey: VGCMNBOEBOBROL-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase, chloroplastic (SINGLE PROTEIN), Pisum sativum
UniProt: P30124
Assay: Inhibition of Pisum sativum PBGS using 5-ALA as substrate
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 320.27, ALogP 3.8, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)c1ccc2c(c1)ncn2Cc1ccccc1C(F)(F)F
InChIKey: MLWIFKCWIWZTSA-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase, chloroplastic (SINGLE PROTEIN), Pisum sativum
UniProt: P30124
Assay: Inhibition of Pisum sativum PBGS using 5-ALA as substrate
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 320.27, ALogP 3.8, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1cccc(Cn2cnc3cc(C(=O)O)ccc32)c1
InChIKey: QYZGJDMVSIEQSQ-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase, chloroplastic (SINGLE PROTEIN), Pisum sativum
UniProt: P30124
Assay: Inhibition of Pisum sativum PBGS using 5-ALA as substrate
Measurement: IC50 = 95900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 266.3, ALogP 3.09, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c1Cl
InChIKey: QNWQLJBICCQPMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cccn4nccc34)CC2)c1Cl
InChIKey: WUVBFCGMNNHUHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4ccnn4c3)CC2)c1Cl
InChIKey: OUJRMAKUNWMZPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cccc4ccnn34)CC2)c1Cl
InChIKey: LNOVYYQKQHZPMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cc4ccccn4n3)CC2)c1Cl
InChIKey: ANOQJCMMWZANCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: HXHZPLKJASKRCI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.42, ALogP 4.8, HBA 7, HBD 0, PSA 59.31, QED 0.32
Compound (SMILES): OCc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: PIZUPLOSIUAOMH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.38, ALogP 4.11, HBA 6, HBD 1, PSA 53.24, QED 0.52
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: VPYCAVXBANQPPA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2cccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c12
InChIKey: FESDOYDRYVULEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc12
InChIKey: CALYWAMIHCNUMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2c(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cccc12
InChIKey: ZHLBCCKGUNFWNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nn2ccccc12
InChIKey: NCIZVSJVBWAJQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: BRJGIZVBTXYEBD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): O/N=C/c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: VMDJSIGZJOXSGC-PCLIKHOPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): N#Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: JERZBICCWPTZQV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): N#Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: TXMVXDBYJCUQJD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): COc1cc2c(c(O)c1C)C(=O)[C@@]1(O)c3cccc(OC)c3OC[C@@H]1O2
InChIKey: BUFFAZGOMINRQK-IFXJQAMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 62210 nM (pChEMBL 4.210000038146973)
Descriptors: MW 358.35, ALogP 1.94, HBA 7, HBD 2, PSA 94.45, QED 0.85
Compound (SMILES): COc1cc2oc3c(c(=O)c2c(O)c1C)-c1ccc(O)cc1OC3O
InChIKey: SUWMBRRWYKHHDH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 342.3, ALogP 2.57, HBA 7, HBD 3, PSA 109.36, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)on1
InChIKey: DEFMJJGCTXETNS-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 370.79, ALogP 4.42, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(NC(=N)N)cc2)on1.Cl
InChIKey: PBBLFOPWFHEQEL-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 1.79, HBA 4, HBD 4, PSA 117.03, QED 0.5
Compound (SMILES): CC(CO)NC(=O)c1cc(-c2ccc(NC(=N)N)cc2)on1.Cl
InChIKey: VETQUJNHWOMHRQ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 0.76, HBA 5, HBD 5, PSA 137.26, QED 0.41
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccccc3)no2)cc1
InChIKey: SFHMYEYAKPOLSG-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 321.34, ALogP 2.9, HBA 4, HBD 4, PSA 117.03, QED 0.44
Compound (SMILES): Cc1ccnc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)c1.Cl
InChIKey: KMKKCHMYIHZSQT-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 336.36, ALogP 2.6, HBA 5, HBD 4, PSA 129.92, QED 0.43
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)c1.Cl
InChIKey: OAMUSTFYERPPOW-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.39, ALogP 2.92, HBA 6, HBD 4, PSA 135.49, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)c(OC)c1.Cl
InChIKey: GEWCIYBFJPBNEZ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.39, ALogP 2.92, HBA 6, HBD 4, PSA 135.49, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)cc1.Cl
InChIKey: YYPBALCGGCYKJS-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 393.4, ALogP 3.08, HBA 6, HBD 4, PSA 143.33, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)cc1.Cl
InChIKey: QUOABCHACKKAHD-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 377.45, ALogP 4.2, HBA 4, HBD 4, PSA 117.03, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)cc1.Cl
InChIKey: GUXOSCHLGVZQTM-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 335.37, ALogP 3.21, HBA 4, HBD 4, PSA 117.03, QED 0.43
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(-c2ccc(NC(=N)N)cc2)on1.Cl
InChIKey: MMFRHCUAIBJEGV-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 349.39, ALogP 3.52, HBA 4, HBD 4, PSA 117.03, QED 0.42
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3)no2)cc1
InChIKey: VWVGUOFXUSVNDW-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 355.79, ALogP 3.55, HBA 4, HBD 4, PSA 117.03, QED 0.42
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)c1.Cl
InChIKey: YONPWRPXTKDNMK-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 349.39, ALogP 3.52, HBA 4, HBD 4, PSA 117.03, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ARCZVSMLYIDZTO-ZDWBZYQISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 966.15, ALogP -3.03, HBA 14, HBD 12, PSA 382.3, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BFSFGBPLZATHKC-FNRQIBBHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 952.13, ALogP -3.42, HBA 14, HBD 12, PSA 382.3, QED 0.06
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: NJUFZVYTVXXRPN-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cl.N=C(N)c1cccc(OCc2ccc(COc3cccc(C(=N)N)c3)cc2)c1
InChIKey: NWRTUHFHGDAFSR-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36