lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)cc1
InChIKey: FYAWEPJUGYZQDE-SVBPBHIXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.55, ALogP 5.48, HBA 5, HBD 3, PSA 88.74, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)O2)cc1
InChIKey: FYAWEPJUGYZQDE-SXOMAYOGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.55, ALogP 5.48, HBA 5, HBD 3, PSA 88.74, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](Cc3c[nH]cn3)CO2)cc1
InChIKey: KKWSSPSMAXPDHE-KRWDZBQOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.45, ALogP 2.33, HBA 6, HBD 4, PSA 117.42, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](Cc3c[nH]cn3)CO2)cc1
InChIKey: KKWSSPSMAXPDHE-QGZVFWFLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 390.45, ALogP 2.33, HBA 6, HBD 4, PSA 117.42, QED 0.48
Compound (SMILES): CCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cnccc21
InChIKey: OTNJLOBFUMVRLU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.86, ALogP 3.14, HBA 5, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2cccnc2)nc2ccc(C(F)(F)F)cc21
InChIKey: KJFJNOQRMGDJEA-LLVKDONJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 398.41, ALogP 3.51, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccncc2)nc2ccc(C(F)(F)F)cc21
InChIKey: XJBSZQUEIDNMDR-LLVKDONJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.41, ALogP 3.51, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C(F)(F)F)cc21
InChIKey: GAPKQSFTRWQZTL-SNVBAGLBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.41, ALogP 2.78, HBA 7, HBD 1, PSA 113.56, QED 0.67
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C3CC3)cc21
InChIKey: BBYGAEPKKAXIBP-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.48, ALogP 2.63, HBA 7, HBD 1, PSA 113.56, QED 0.69
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: BFDSCBNQKZOCJH-GRVQADPTSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 130.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 528.64, ALogP 3.09, HBA 8, HBD 3, PSA 130.36, QED 0.47
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: AYQSOQAXHARFPU-WTVGNSLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of DHT-induced KLK3 gene expression by Array Plate assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 586.68, ALogP 2.63, HBA 10, HBD 3, PSA 156.66, QED 0.25
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: KEYYQAMBUIZXPY-WTVGNSLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of DHT-induced KLK3 gene expression by Array Plate assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 586.68, ALogP 2.63, HBA 10, HBD 3, PSA 156.66, QED 0.32
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: RGHQRULWHKEQHE-GRVQADPTSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 15820 nM (pChEMBL 4.800000190734863)
Descriptors: MW 528.64, ALogP 3.09, HBA 8, HBD 3, PSA 130.36, QED 0.37
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: GKMMNQCWGZRQTN-XVRWHRFDSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT BD1 (N21 to E137 residues) expressed in bacterial expression system using H4K5acIC8acK12acK16ac-biotinylated peptide as substrate preincubated for 30 mins followed by substrate addition by AlphaScreen assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 544.64, ALogP 2.3, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: GKMMNQCWGZRQTN-HBLJOAJLSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 4256 nM (pChEMBL 5.369999885559082)
Descriptors: MW 544.64, ALogP 2.3, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: PJGIZSKNZNTQMF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.46, ALogP 4.53, HBA 6, HBD 2, PSA 98.72, QED 0.42
Compound (SMILES): CNc1ncc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: FEYMWTKZTZABTA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.49, ALogP 4.99, HBA 6, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): CCNc1ncc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: JBPBNXCKEHXPOS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.52, ALogP 5.38, HBA 6, HBD 2, PSA 84.73, QED 0.36
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(C)C)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: FXYAYKHUOYATRN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 518.54, ALogP 5.77, HBA 6, HBD 2, PSA 84.73, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC5CC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: IZPYRHJDUKTQPR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.53, ALogP 5.52, HBA 6, HBD 2, PSA 84.73, QED 0.34
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NCCO)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: VWCSBXLDSKERLY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 520.52, ALogP 4.35, HBA 7, HBD 3, PSA 104.96, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: JMMFXXPAQAEXJE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 558.61, ALogP 6.69, HBA 6, HBD 2, PSA 84.73, QED 0.27
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC(C)(C)C)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: IQIXKGNNKIOWHL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 532.57, ALogP 6.16, HBA 6, HBD 2, PSA 84.73, QED 0.31
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(Nc5ccccc5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DXELIKRBLYYPBN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 552.56, ALogP 6.69, HBA 6, HBD 2, PSA 84.73, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: BCUJRVQSIFNOKH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 544.58, ALogP 5.94, HBA 6, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: RYRJMKWBLGRMAT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.55, ALogP 5.55, HBA 6, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCOCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: QJYIYSNZNFDPHG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.55, ALogP 4.79, HBA 7, HBD 1, PSA 85.17, QED 0.37
Compound (SMILES): Cc1ccc(-c2c[nH]c(C(C)(C)NCc3c[nH]c4ccccc34)n2)cc1
InChIKey: QLWJPUFIHVDQIC-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 344.46, ALogP 4.89, HBA 2, HBD 3, PSA 56.5, QED 0.48
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CCC3)n2)cc1
InChIKey: YXMKBKUMFZIOMD-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 356.47, ALogP 5.04, HBA 2, HBD 3, PSA 56.5, QED 0.47
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CCCC3)n2)cc1
InChIKey: WJMWCEVTCGQIMM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 370.5, ALogP 5.43, HBA 2, HBD 3, PSA 56.5, QED 0.44
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CCCCC3)n2)cc1
InChIKey: ICHMRTHKTZKKRB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 384.53, ALogP 5.82, HBA 2, HBD 3, PSA 56.5, QED 0.41
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CCNCC3)n2)cc1
InChIKey: KYHOGGVQZKNFOZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.52, ALogP 4.23, HBA 3, HBD 4, PSA 68.53, QED 0.42
Compound (SMILES): c1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CCCC3)n2)cc1
InChIKey: DCVMBWUHXHBEKW-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 356.47, ALogP 5.12, HBA 2, HBD 3, PSA 56.5, QED 0.46
Compound (SMILES): Fc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5ccccc45)CCCC3)n2)cc1
InChIKey: KLBYPOBQAKMCRH-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.46, ALogP 5.26, HBA 2, HBD 3, PSA 56.5, QED 0.45
Compound (SMILES): c1ccc(-c2ccc(-c3c[nH]c(C4(NCc5c[nH]c6ccccc56)CCCC4)n3)cc2)cc1
InChIKey: WAJZLDRYOPSXBF-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.57, ALogP 6.78, HBA 2, HBD 3, PSA 56.5, QED 0.28
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4cn(C)c5ccccc45)CCCC3)n2)cc1
InChIKey: FTHGZSXFIABQAZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.53, ALogP 5.44, HBA 3, HBD 2, PSA 45.64, QED 0.48
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCCc4c[nH]c5ccccc45)CCCC3)n2)cc1
InChIKey: DPBDVQWMJDWNNR-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 384.53, ALogP 5.47, HBA 2, HBD 3, PSA 56.5, QED 0.41
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4c[nH]c5cccnc45)CCCC3)n2)cc1
InChIKey: STKMQDGJMIPNSB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 371.49, ALogP 4.82, HBA 3, HBD 3, PSA 69.39, QED 0.47
Compound (SMILES): COc1cccc2c(CNC3(c4nc(-c5ccc(C)cc5)c[nH]4)CCCC3)c[nH]c12
InChIKey: PWCGBMBEZDCAFY-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.53, ALogP 5.43, HBA 3, HBD 3, PSA 65.73, QED 0.4
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4cc5ccccc5[nH]4)CCCC3)n2)cc1
InChIKey: MLPVEEUHZPMLTR-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 370.5, ALogP 5.43, HBA 2, HBD 3, PSA 56.5, QED 0.44
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccccc4)CCCC3)n2)cc1
InChIKey: XEVOIRXAQCTFIK-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.46, ALogP 4.94, HBA 2, HBD 2, PSA 40.71, QED 0.69
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCCc4ccccc4)CCCC3)n2)cc1
InChIKey: KDAMJWRXYBQXKU-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 345.49, ALogP 4.99, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCCCc4ccccc4)CCCC3)n2)cc1
InChIKey: GVISUBQWLGSANK-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 359.52, ALogP 5.38, HBA 2, HBD 2, PSA 40.71, QED 0.56
Compound (SMILES): CCCNC1(c2nc(-c3ccc(C)cc3)c[nH]2)CCCC1
InChIKey: BXFGCHQDHKTHNW-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 283.42, ALogP 4.15, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCCC(C)(C)C)CCCC3)n2)cc1
InChIKey: NCPGWDDDGHUNDT-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.5, ALogP 5.18, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCCC(F)(F)F)CCCC3)n2)cc1
InChIKey: UIRBGYZDUXIKMY-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 337.39, ALogP 4.7, HBA 2, HBD 2, PSA 40.71, QED 0.83
Compound (SMILES): COc1ccc(CNC2(c3nc(-c4ccc(C)cc4)c[nH]3)CCCC2)cc1
InChIKey: WMWUQTXOEORCTN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 361.49, ALogP 4.95, HBA 3, HBD 2, PSA 49.94, QED 0.65
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccc(Cl)cc4)CCCC3)n2)cc1
InChIKey: AUJYURRKRHYKNA-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 365.91, ALogP 5.6, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccc(C(F)(F)F)cc4)CCCC3)n2)cc1
InChIKey: HSEHHAJIUJZAMI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.46, ALogP 5.96, HBA 2, HBD 2, PSA 40.71, QED 0.56
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccc(F)cc4)CCCC3)n2)cc1
InChIKey: UANBTSIKTWBDFI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 349.45, ALogP 5.08, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4cccc(F)c4)CCCC3)n2)cc1
InChIKey: JUPSXCNVLALBFD-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 349.45, ALogP 5.08, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccncc4)CCCC3)n2)cc1
InChIKey: YYBRXJPSUBKFGG-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 332.45, ALogP 4.34, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): COC(=O)c1ccc(CNC2(c3nc(-c4ccc(C)cc4)c[nH]3)CCCC2)cc1
InChIKey: VSYDVKPQRZZGIU-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.5, ALogP 4.73, HBA 4, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccc(-c5ccccc5)cc4)CCCC3)n2)cc1
InChIKey: URLKHZPSVKVUOF-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.56, ALogP 6.61, HBA 2, HBD 2, PSA 40.71, QED 0.38
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4ccc5ncccc5c4)CCCC3)n2)cc1
InChIKey: ZOTZPKYIRMXEJK-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.51, ALogP 5.49, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCC4CCCCC4)CCCC3)n2)cc1
InChIKey: HVFARNUHQAWEEP-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 337.51, ALogP 5.32, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCC4CCOCC4)CCCC3)n2)cc1
InChIKey: JBKWSUCULYSHFH-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.48, ALogP 4.17, HBA 3, HBD 2, PSA 49.94, QED 0.86
Compound (SMILES): Cc1ccc(-c2c[nH]c(C3(NCc4cnn(C)c4)CCCC3)n2)cc1
InChIKey: VWRWNNAPCOOXIS-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 335.46, ALogP 3.68, HBA 4, HBD 2, PSA 58.53, QED 0.75
Compound (SMILES): CCn1cncc1CNC1(c2nc(-c3ccc(C)cc3)c[nH]2)CCCC1
InChIKey: RYOPJUGGAJMRGA-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 mins
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 349.48, ALogP 4.16, HBA 4, HBD 2, PSA 58.53, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C2)cc1
InChIKey: MKXWCSGELYEECH-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 467.57, ALogP 5.47, HBA 3, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(F)cc4)ccc3C2)cc1
InChIKey: XTJMRCLOINUNKE-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.62, ALogP 5.52, HBA 3, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): Nc1c2c(nc3sccc13)CCCC2
InChIKey: PMWMMNQYOBSEDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 204.3, ALogP 2.76, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): Nc1c2c(nc3c4c(nn13)CCC4)CCC2
InChIKey: DKJLZDLLDSQAOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition by Ellman's method
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 214.27, ALogP 1.29, HBA 4, HBD 1, PSA 56.21, QED 0.72
Compound (SMILES): Nc1c2c(nc3c1C1CCCCC1S3)CCCC2
InChIKey: GTVDFNBZJUIHHZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition by Ellman's method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 260.41, ALogP 3.67, HBA 3, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(C(C)C)cc12
InChIKey: MFAGIEMFDDDLMT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 509.65, ALogP 6.11, HBA 4, HBD 2, PSA 74.43, QED 0.29
Compound (SMILES): COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(N)cc(F)cc12
InChIKey: XUTOMVGDKDXBCI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 407.46, ALogP 5.34, HBA 3, HBD 2, PSA 54.28, QED 0.42
Compound (SMILES): COc1ccc(F)cc1-c1c[nH]c2c(NC(C)=O)cccc12
InChIKey: CVQKNTTYZMQDMD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 298.32, ALogP 3.94, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): COc1cc(NS(C)(=O)=O)c2[nH]c(C)c(-c3ccccc3)c2c1
InChIKey: KBXBYJUQOSJVJK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 330.41, ALogP 3.52, HBA 3, HBD 2, PSA 71.19, QED 0.77
Compound (SMILES): COc1cc(NS(C)(=O)=O)c2[nH]c(C)c(-c3cc(F)ccc3OC)c2c1
InChIKey: URYARKSTCIJGME-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 378.43, ALogP 3.67, HBA 4, HBD 2, PSA 80.42, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc2cc[nH]c12
InChIKey: MEWQFKSUHJZGCA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 210.26, ALogP 1.54, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(C(C)(C)C)cc12
InChIKey: KPKCYUMBFMYREG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 523.67, ALogP 6.28, HBA 4, HBD 2, PSA 74.43, QED 0.28
Compound (SMILES): COc1cc(F)ccc1-c1c(Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(C(C)C)cc12
InChIKey: DLHJAQJQFLHXNZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 466.58, ALogP 6.07, HBA 3, HBD 2, PSA 71.19, QED 0.35
Compound (SMILES): COc1ccc(F)cc1-c1c(-c2ccccc2)[nH]c2c(NS(C)(=O)=O)cccc12
InChIKey: VBGYFNUDIFNZRO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 410.47, ALogP 5.02, HBA 3, HBD 2, PSA 71.19, QED 0.49
Compound (SMILES): COc1cc(F)ccc1-c1c(C)[nH]c2c(NS(C)(=O)=O)cc(F)cc12
InChIKey: SAVAEFOXNWPFKB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 366.39, ALogP 3.8, HBA 3, HBD 2, PSA 71.19, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1-c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIKey: XCCRMYVOJIFMED-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.83, ALogP 3.87, HBA 3, HBD 2, PSA 71.19, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(-c3cccc(Cl)c3)c[nH]c12
InChIKey: SXIDZLMPGLSSSR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 320.8, ALogP 3.86, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): COc1ccccc1-c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIKey: UTPNUAIWPWLJEC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 316.38, ALogP 3.22, HBA 3, HBD 2, PSA 71.19, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(-c3ccc(F)cc3)c[nH]c12
InChIKey: JXRAVTIDZDMHLO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 304.35, ALogP 3.35, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): COCCCN1Cc2cccc(C(N)=O)c2C1=O
InChIKey: VARCSQSOWLMGTH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 248.28, ALogP 0.78, HBA 3, HBD 1, PSA 72.63, QED 0.78
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCO)C2
InChIKey: HGBGVYVWYQKXTN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 220.23, ALogP -0.27, HBA 3, HBD 2, PSA 83.63, QED 0.74
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCc1ccccc1)C2
InChIKey: QMFJNBILTNXCGW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 280.33, ALogP 1.98, HBA 2, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCCc1ccccc1)C2
InChIKey: JGWQDYTVDJMRNI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 294.35, ALogP 2.37, HBA 2, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCc1ccccn1)C2
InChIKey: JDJQWPULECUFIA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 281.31, ALogP 1.38, HBA 3, HBD 1, PSA 76.29, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCN1CCOCC1)C2
InChIKey: SDTLVPAVHMUAEM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed. In a further preferred screening method, the PARP proteins are PARP-1, PARP-2 and PARP-3. The term PARP protein encompasses full-length native proteins as well as fragments thereof. More preferably, R11 is hydrogen or methyl, m is 0 or 1; when m is 1, n is 3 or 6, X′″ is trifluoroacetate. The 5H-phenanthridin-6-one-derived probe (IP) was selected for its capability of binding to the PARP proteins, both encompassing full-length native proteins and fragments thereof.The polarization signal can be measured, e.g., by a plate reader such as the Saphire2 (Tecan). Data analysis was performed, e.g., by using the Dynafit software. Displacement data were also fitted, e.g., by using Excel spreadsheet (Microsoft Inc. Seattle, USA) to a four parameter logistic model (4PL), or Hill-Slope model. The assay was used to test compounds of the present invention. The displacement ability of the test compounds of formula (I) is in correlation with the compounds affinity for the NAD pocket of the enzyme. Specific probes of formula (IP) used in the assay are:  P1. 9-Dimethylamino-11,11-dimethyl-1-(3-{methyl-[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-carbamoyl}-propyl-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate;  P2. 9-Dimethylamino-11,11-dimethyl-1-[3-(3-{[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-amino}-propylcarbamoyl)-propyl])-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate;  P3. 9-Dimethylamino-11,11-dimethyl-1-[3-(6-{[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-amino}-hexylcarbamoyl)-propyl]-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate.A compound of formula (IP) as defined above can be prepared as described in WO 2010/133647.The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3. The ability of the probe of formula (IP) to bind full-length PARP-1, -2 and -3 has been previously reported (WO 2010/133647). The assay has been validated as described in WO 2010/133647.
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 289.34, ALogP 0.07, HBA 4, HBD 1, PSA 75.87, QED 0.85
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCCN1CCOCC1)C2
InChIKey: FGRNZZFSZOJDGC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 303.36, ALogP 0.46, HBA 4, HBD 1, PSA 75.87, QED 0.86
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCCN1CCCCC1)C2
InChIKey: GKALQNMQWUAENE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 301.39, ALogP 1.62, HBA 3, HBD 1, PSA 66.64, QED 0.9
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCCN1CCC(Cc3ccccc3)CC1)C2
InChIKey: XURWTHPKVQLLQP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 391.52, ALogP 3.09, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCN1CCCc3ccccc31)C2
InChIKey: WGTJWDKKJAQXMI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 335.41, ALogP 2.19, HBA 3, HBD 1, PSA 66.64, QED 0.93
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCN1CCc3ccccc3C1)C2
InChIKey: UREAUZAZNZXBOS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 335.41, ALogP 1.8, HBA 3, HBD 1, PSA 66.64, QED 0.93
Compound (SMILES): Cc1ccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
InChIKey: BIQGCSULLOYSIK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 377.49, ALogP 2.96, HBA 3, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): Cc1cccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
InChIKey: CJNLSQVARWMQSJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 377.49, ALogP 2.96, HBA 3, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: SBMWFEAZZKPUOY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.46, ALogP 2.65, HBA 3, HBD 1, PSA 66.64, QED 0.89
Compound (SMILES): CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: BRGXBMWHIKYUSN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 273.34, ALogP 0.84, HBA 3, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): CCN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: INAAMCQWURLRDO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 287.36, ALogP 1.23, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): CC(C)N1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: MSOMGRYOZBJWOT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 301.39, ALogP 1.61, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): CC(C)CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: YEJCAPFHBURMPY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 315.42, ALogP 1.86, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(CC3CC3)CC1)C2
InChIKey: FSXCZROERMGUME-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 313.4, ALogP 1.62, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): COCCN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: DYBBOUMPDJICSQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps ofa) providing a reaction mixture containing:the PARP protein isoform under investigation,a compound of formula (IP): wherein R10 is hydrogen or methyl, B is (CH2)nNH group, n is 2 to 6; m is 0 or 1 and X− is a counterion, and serial dilutions of the test compound;b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. The polarization signal can be measured, e.g., by a plate reader such as the Saphire2 (Tecan).
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 317.39, ALogP 0.85, HBA 4, HBD 1, PSA 75.87, QED 0.87
Compound (SMILES): Cc1ccccc1CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: LVFBZVPGEPDXOE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): Cc1cccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
InChIKey: ITESAINVLAOGRP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 363.46, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): Cc1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
InChIKey: AHFNDPZJODGJTG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 363.46, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccccc3Br)CC1)C2
InChIKey: NJRZPJLHTUEVTK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.33, ALogP 3.17, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccc(Br)c3)CC1)C2
InChIKey: QPPJBNCZSPEBMT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.33, ALogP 3.17, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc(Br)cc3)CC1)C2
InChIKey: UZWHCDLHNJMQBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 428.33, ALogP 3.17, HBA 3, HBD 1, PSA 66.64, QED 0.81