lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@H](CC/C=C/c2ccccc2Cc2ccccc2)[C@@H](C(=O)O)C1
InChIKey: XXPQUVYOMCOGRY-ITSHMZIZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 36728.23 nM (pChEMBL 4.429999828338623)
Descriptors: MW 363.5, ALogP 4.72, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CN1CC[C@H](CCC/C=C/c2ccccc2-c2ccccc2)[C@@H](C(=O)O)C1
InChIKey: HERLKGKGEDDXSY-XPWWKEBLSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 34753.62 nM (pChEMBL 4.460000038146973)
Descriptors: MW 363.5, ALogP 5.19, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CN1CC[C@H](CCC/C=C/c2ccccc2Cc2ccccc2)[C@@H](C(=O)O)C1
InChIKey: XBCGCXGALIGPDD-PLHKZDMOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 24717.24 nM (pChEMBL 4.610000133514404)
Descriptors: MW 377.53, ALogP 5.11, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): O=C(O)[C@H]1CNCC[C@@H]1CC/C=C/c1ccccc1-c1ccccc1
InChIKey: BIHFSXOKUKWWGY-BWMYXLSUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 60534.09 nM (pChEMBL 4.21999979019165)
Descriptors: MW 335.45, ALogP 4.46, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(O)[C@H]1CNCC[C@@H]1CCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: AKXGWGRZWVHTLW-ITSHMZIZSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 79250.13 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.5, ALogP 4.77, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: AKXGWGRZWVHTLW-GLKLCERHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 64120.96 nM (pChEMBL 4.190000057220459)
Descriptors: MW 363.5, ALogP 4.77, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CNCC[C@@H]1CCCC/C=C/c1ccccc1-c1ccccc1
InChIKey: NFKWYEPWXOKOAJ-IYYRTMFSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 75509.22 nM (pChEMBL 4.119999885559082)
Descriptors: MW 363.5, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC/C=C/c1ccccc1-c1ccccc1
InChIKey: NFKWYEPWXOKOAJ-DPZDJSCESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 24490.63 nM (pChEMBL 4.610000133514404)
Descriptors: MW 363.5, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: RHIVSMCGABWAAF-UOYQURNBSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 95940.06 nM (pChEMBL 4.019999980926514)
Descriptors: MW 377.53, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): CN1CC[C@H](CCCC#Cc2ccccc2Cc2ccccc2)[C@@H](C(=O)O)C1
InChIKey: KIPFKDFYXKFDDJ-UPVQGACJSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 25941.79 nM (pChEMBL 4.590000152587891)
Descriptors: MW 375.51, ALogP 4.45, HBA 2, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC#Cc1ccccc1Cc1ccccc1
InChIKey: IUNMCWAQRZVEND-GGAORHGYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 40831.94 nM (pChEMBL 4.389999866485596)
Descriptors: MW 361.49, ALogP 4.11, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)Cn1c(=O)c(C)nc2ccccc21)c1ccccc1
InChIKey: ACJDVXRZZGVBNB-FYJGNVAPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine microsomal aminopeptidase N preincubated for 30 mins using L-Leu-p-nitroanilide as substrate by UV-VIS spectrophotometer
Measurement: IC50 = 99870 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 2.25, HBA 5, HBD 1, PSA 76.35, QED 0.59
Compound (SMILES): COc1cccc(/C=N/NC(=O)Cn2c(=O)c(C)nc3ccccc32)c1O
InChIKey: CCUIQQQOTMTBBN-KEBDBYFISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine microsomal aminopeptidase N preincubated for 30 mins using L-Leu-p-nitroanilide as substrate by UV-VIS spectrophotometer
Measurement: IC50 = 80950 nM (pChEMBL 4.090000152587891)
Descriptors: MW 366.38, ALogP 1.57, HBA 7, HBD 2, PSA 105.81, QED 0.53
Compound (SMILES): Brc1ccc(N2CCN(CCN3CCC(Cc4ccccc4)CC3)CC2)cc1
InChIKey: NDEHHPQHCFLQEI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.45, ALogP 4.53, HBA 3, HBD 0, PSA 9.72, QED 0.65
Compound (SMILES): Clc1ccc(N2CCN(CCN3CCC(Cc4ccccc4)CC3)CC2)c(Cl)c1
InChIKey: MTKDKDCUGVFMTR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.44, ALogP 5.07, HBA 3, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): c1ccc(CC2CCN(CCCN3CCN(c4ccccc4)CC3)CC2)cc1
InChIKey: KCPRNASEOVRNMY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.58, ALogP 4.15, HBA 3, HBD 0, PSA 9.72, QED 0.72
Compound (SMILES): Cc1cccc(C)c1N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
InChIKey: UBMQECHRFHGCMY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 405.63, ALogP 4.77, HBA 3, HBD 0, PSA 9.72, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
InChIKey: VEHKQZVWCRAZGV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.6, ALogP 4.16, HBA 4, HBD 0, PSA 18.95, QED 0.65
Compound (SMILES): Clc1cccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)c1
InChIKey: SUFGHRBJEYNLIR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 412.02, ALogP 4.81, HBA 3, HBD 0, PSA 9.72, QED 0.65
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: KYGHKLLFJSRSIB-JVECSKCVSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 3905.62
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](C)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: GIVRAQSBULHOAR-JVECSKCVSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 3904.63
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: KLHWNUDQAIIMBE-PKGMMYNESA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 3840.5
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CCC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: SSPUJFNQTYPRJF-BWFHWBTCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 3854.52
Compound (SMILES): CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: SPKMMKNDFAUNGC-XWEKVXJNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 3868.55
Compound (SMILES): CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: URAOTUAUNTXFLY-KZWIZSPCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1]-PD-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 3882.58
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: HOVWNYNRESPXLT-CUSVNKBZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 3938.69
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: FPBVHNIZTJGADU-CJEDDQEXSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 3994.79
Compound (SMILES): Clc1ccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)cc1
InChIKey: SDFNGGPRHMYHIT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.02, ALogP 4.81, HBA 3, HBD 0, PSA 9.72, QED 0.65
Compound (SMILES): Brc1ccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)cc1
InChIKey: PVGPGTOPBMMJHX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 456.47, ALogP 4.92, HBA 3, HBD 0, PSA 9.72, QED 0.59
Compound (SMILES): Clc1ccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)c(Cl)c1
InChIKey: CLIDDXAQANIXOT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.47, ALogP 5.46, HBA 3, HBD 0, PSA 9.72, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)cc1
InChIKey: QWBFSEHWBYCMPU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 445.57, ALogP 5.17, HBA 3, HBD 0, PSA 9.72, QED 0.58
Compound (SMILES): Clc1cccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)c1Cl
InChIKey: FALRZIKASODFLN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 446.47, ALogP 5.46, HBA 3, HBD 0, PSA 9.72, QED 0.56
Compound (SMILES): O=C(NC1CCOCC1)c1csc([C@@H]2C[C@H]2NCC2CC2)c1
InChIKey: QZNGFWQWWSECMG-HUUCEWRRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 320.46, ALogP 2.51, HBA 4, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NCC3CC3)cs2)s1
InChIKey: VNXLMJGQXWEBFC-NWDGAFQWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory Activity Assay: The MAO-B inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK. A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol, 10% DMSO) containing MAO-B enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) (50 uL) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-B inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-B enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-B enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.47, ALogP 3.02, HBA 6, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NC3CCC3)cs2)s1
InChIKey: ALKUEFQXLXYBPP-NWDGAFQWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK.A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol) containing MAO-A enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-A inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-A enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-A enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.47, ALogP 3.16, HBA 6, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NCC3CC3)c(C)s2)s1
InChIKey: LTGSMINAMWCXSG-QWHCGFSZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK.A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol) containing MAO-A enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-A inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-A enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-A enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.5, ALogP 3.32, HBA 6, HBD 2, PSA 66.91, QED 0.84
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NCC3CCOCC3)c(C)s2)s1
InChIKey: AIFVXIXIFFPIJT-LSDHHAIUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory Activity Assay: The MAO-B inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK. A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol, 10% DMSO) containing MAO-B enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) (50 uL) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-B inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-B enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-B enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.55, ALogP 3.34, HBA 7, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NC3CCC3)c(C)s2)s1
InChIKey: OLFKCXUDGUAIFH-QWHCGFSZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK.A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol) containing MAO-A enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-A inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-A enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-A enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.5, ALogP 3.47, HBA 6, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): Cc1sc(C(=O)Nc2cnn(C)c2)cc1[C@@H]1C[C@H]1NCC1CC1
InChIKey: MHNJQJNNLQVXCH-LSDHHAIUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK.A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol) containing MAO-A enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-A inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-A enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-A enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.46, ALogP 2.9, HBA 5, HBD 2, PSA 58.95, QED 0.86
Compound (SMILES): Cc1sc(C(=O)Nc2cnn(C)c2)cc1[C@@H]1C[C@H]1NC1CCC1
InChIKey: FNFVTNNWNCYKMO-LSDHHAIUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK.A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol) containing MAO-A enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-A inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-A enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-A enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.46, ALogP 3.04, HBA 5, HBD 2, PSA 58.95, QED 0.89
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: FZEMCLIWPIMPQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.56, ALogP 5.06, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): CCn1c(OCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: NOQXGINUCHHZNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.49, ALogP 4.35, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: CIMGXRUSOPOFMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.52, ALogP 4.9, HBA 4, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): CCn1c(C(C)CC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: XGFXJNFHRPTVAR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.55, ALogP 5.47, HBA 4, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): CCn1c(CC(C)C(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: PWSUZERNRREPSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 424.55, ALogP 5.15, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): CCn1c(C(O)CC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: PAQMKTSQYBYEJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.52, ALogP 4.4, HBA 5, HBD 2, PSA 80.04, QED 0.48
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1C1CCCCC1
InChIKey: RWFNZWUOJSDHGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.5, ALogP 5.07, HBA 4, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CC1CCCCC1
InChIKey: SKBYTIIASSTFHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 390.53, ALogP 5.15, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC1CCCCC1
InChIKey: SZWIGRNIVUKPOZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.56, ALogP 5.54, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC(C)C
InChIKey: SFLSFBBZAKRQJA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.49, ALogP 4.61, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC(C)(C)C
InChIKey: QYTORUPBBBFZKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 378.52, ALogP 5, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCc1ccccc1
InChIKey: QZKLCAKSRDREOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.51, ALogP 4.81, HBA 4, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc(Cl)c2C)nnc1CCC1CCCCC1
InChIKey: WSGYCZCOEBMEQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.97, ALogP 5.34, HBA 4, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): CCn1c(CCC(=O)Nc2ccc(C)cc2C)nnc1CCC1CCCCC1
InChIKey: JSSSSJQKWYAZCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 382.55, ALogP 5, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): CCn1c(CCC(=O)Nc2cc(C)cc(C)c2)nnc1CCC1CCCCC1
InChIKey: FHHJPIKZKMBVNW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 382.55, ALogP 5, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2)c(C)c1
InChIKey: TZXJSLWEEWUXGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 394.56, ALogP 5.31, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CCC2)c(C)c1
InChIKey: MWJNLALSLLUFEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.59, ALogP 5.7, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2(F)F)c(C)c1
InChIKey: LQYFWDFUXRXPEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.54, ALogP 5.56, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CCC(C)CCc1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
InChIKey: UTGGRCANPVTWAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.53, ALogP 4.78, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(CCCC(C)C)n2C2CC2)c(C)c1
InChIKey: MOJJWCCZEAQHHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 368.53, ALogP 4.78, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIKey: NEOYDWPIRVPYKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.55, ALogP 5.17, HBA 4, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(-c3ccc(CC(C)C)cc3)n2C2CC2)c(C)c1
InChIKey: ZZTUGIVZKAXQBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.57, ALogP 5.67, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(-c3cc(CC(C)C)on3)n2C2CC2)c(C)c1
InChIKey: YQFIICDJTARFQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.52, ALogP 4.65, HBA 6, HBD 1, PSA 85.84, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc([C@H]3C[C@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: QXVCIRQISSQIGQ-WGSAOQKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.56, ALogP 5.34, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: QXVCIRQISSQIGQ-KDURUIRLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.56, ALogP 5.34, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2CN(C)CC[C@@H]2c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: SCOBGZSQIQVPNC-DVKRWUGUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463.67, ALogP 5.44, HBA 5, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2C[C@@H](O)C[C@@H]2c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: SEBPCLRPUYJGQT-HUMDQVGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 450.63, ALogP 5.26, HBA 5, HBD 2, PSA 80.04, QED 0.6
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of mouse RORgamma ligand binding domain (Isoleucine 251 to Lysine 516) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): O=C(O)/C=C/c1ccc(C2c3ccc(O)cc3CCN2c2ccccc2)cc1
InChIKey: IBGXNNAJYUSZHN-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 371.44, ALogP 4.64, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): O=C(O)/C=C/c1ccc(C2c3ccc(O)cc3CCN2Cc2ccccc2)cc1
InChIKey: ULBLKFJJAZHJBO-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 385.46, ALogP 4.64, HBA 3, HBD 2, PSA 60.77, QED 0.63
Compound (SMILES): O=C(O)/C=C/c1ccc(C2c3ccc(O)cc3CCN2c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: BPWUWLGUMVLXFF-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 455.43, ALogP 5.54, HBA 4, HBD 2, PSA 70, QED 0.49
Compound (SMILES): CC(C)CN1CCc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1
InChIKey: PRJBEVDNTURUGU-YHEXHBFFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.45, ALogP 4.09, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): CC(C)CN1CCc2cc(O)ccc2[C@@H]1c1ccc(/C=C/C(=O)O)cc1
InChIKey: PRJBEVDNTURUGU-FNNZQJQASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.45, ALogP 4.09, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): CC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1
InChIKey: WIYPHWOCUFWQTJ-ZWPAVUJESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 365.47, ALogP 4.27, HBA 3, HBD 2, PSA 60.77, QED 0.78
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2C[C@H]1C
InChIKey: WHZIOQODOSOYPX-DGIIRHPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of human recombinant mu1 opioid receptor expressed in HEK293 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.47, ALogP 4.48, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1
InChIKey: BEIOELRESMYFNS-ZUNOJEGASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.5, ALogP 4.66, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C
InChIKey: ZQKFNPVWSXKPCE-QMZDIEEXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 379.5, ALogP 4.87, HBA 3, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): Cc1c(O)ccc2c1CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1
InChIKey: GXHVLFQIBPXKMS-ZWPAVUJESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.47, ALogP 4.4, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): Cc1cc2c(cc1O)CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1
InChIKey: GPXQLFBYCIDAAI-MFJULSPGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.47, ALogP 4.4, HBA 3, HBD 2, PSA 60.77, QED 0.77