lovingscience/chembl-v37-raw-activities huggingface dataset:
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](C)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: LEMKUVFAXTWVCI-WPCSVCGESA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1]-PD-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 3896.6
Compound (SMILES): CCCCC(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](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)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](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(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)(CC(C)C)C(=O)N[C@@H](C(N)=O)[C@H](C)CC)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](C)NC1=O
InChIKey: MJCMXEUHCNPBGP-SEYDOJLRSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
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)(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)NC(C)(CC(C)C)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: HCIHVWCSZHLURJ-HXYLBJOPSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 3952.71
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@@](C)(CC(C)C)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: HCIHVWCSZHLURJ-MLUMNFFPSA-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 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 3952.71
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](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: YDQPYNOCHUULRC-BPXWZSDBSA-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 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 3962.67
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)[C@@H](C)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: CTFUKAGPJBRXAA-KABVKKTFSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1]-PD-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 3910.63
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CN(C)Cc3ccc(-c4cn(CCCC(=O)NO)nn4)cc3)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: DDCQCZHSJGOYSZ-KIFPHKDASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1050.35
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)Cc3ccc(-c4cn(CCC(=O)NO)nn4)cc3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: HDSCKMFXZZJXLD-PYGKZIJASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1036.32
Compound (SMILES): CSCC[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](CCSC)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCCC(=O)NCCC(=O)NC(CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)C(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@H](C)O
InChIKey: QURGLIAHSOOKEX-QLOVKMMESA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Binding affinity to RAP1 (unknown origin) incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2494.93
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CN(C)Cc3ccc(-c4cn(CCCC(=O)NO)nn4)cc3)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O
InChIKey: JANRKHCOOAOJDZ-CHCKGODESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1049.31
Compound (SMILES): CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@]1(C)O
InChIKey: WWVGLJCQJQEJDF-OUPXJARCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1091.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VQUPRWGMQYINPZ-CTZPLLSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guniea pig isolated ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1120.21
Compound (SMILES): CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@]1(C)O
InChIKey: UFAITGXCZXJUDV-MZHJKTCSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1006.24
Compound (SMILES): CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CN(C)C)[C@@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@]1(C)O
InChIKey: KOVBSDKXQOARGT-OVQOQFRXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1077.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UQHGZONWCQCFEK-WYLKAJGDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guniea pig isolated ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1106.18
Compound (SMILES): CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccc(-c4cn(CCCC(=O)NO)nn4)cc3)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O
InChIKey: ZIAGUHBBKQUNLN-WLPJWVDOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 993.25, ALogP 3.02, HBA 19, HBD 7, PSA 260.12, QED 0.08
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-ZJGALDLUSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human small intestine microsomal maltase using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UNRMYLWXMMPRCP-OLBHHIGCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from recombinant human neurokinin-1 receptor expressed in CHO cells incubated for 20 mins by liquid scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1232.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCCC(=O)NO)nn3)cc2)[C@@H](C)[C@@H](O)[C@]1(C)O
InChIKey: YQWNCIVOJROKOH-NSPPNNETSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 993.25, ALogP 3.02, HBA 19, HBD 7, PSA 260.12, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccc(-c4cn(CCCC(=O)NO)nn4)cc3)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O
InChIKey: NXTSCTJWXGEIIG-NTFVIYCKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 992.22, ALogP 3.55, HBA 19, HBD 6, PSA 262.95, QED 0.08
Compound (SMILES): CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CN(C)C)[C@@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@]1(C)O
InChIKey: DIDSSCGDAYYIMV-AXIKRTSKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1091.39
Compound (SMILES): CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)Cc3ccc(-c4cn(CC(=O)NO)nn4)cc3)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@]1(C)O
InChIKey: UTFRHMOUTLLRIX-OPXCDXNDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1021.26
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3cccc(-c4cn(CCCCCC(=O)NO)nn4)c3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: DKTYAHSJBXZRQM-RKYWRJNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1021.3
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CC(=O)NO)nn3)cc2)[C@@H](C)[C@@H](O)[C@]1(C)O
InChIKey: DAWKHZYZBVJDPE-ZLPCNQTOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 965.2, ALogP 2.24, HBA 19, HBD 7, PSA 260.12, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: COKDWHNHZYOASY-LPAMGJINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guniea pig isolated ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1138.2
Compound (SMILES): CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O
InChIKey: YHRLBNOQGFVSSK-FDHHTDBISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1035.33
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3cccc(-c4cn(CCCCCCC(=O)NO)nn4)c3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: BWWIBTOOBVBYLO-VOYXKUBFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 1035.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SKSVLYVQUOGPSM-OLBHHIGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guniea pig isolated ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1124.17
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CN(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O
InChIKey: LQVLPEDXJCRVOZ-MWQJZYPLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1077.37
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3-c3cn(CCCCCC(=O)NO)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: HKZARAXBEILMNZ-RKYWRJNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1021.3
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CN(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JYNBNODVKUEYIA-HJUOQSKWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1078.4
Compound (SMILES): CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@]1(C)O
InChIKey: WWYMABURQWCTJE-DRZKQJCGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 978.19, ALogP 3.16, HBA 19, HBD 6, PSA 262.95, QED 0.09
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCC(=O)NO)nn3)cc2)[C@@H](C)[C@@H](O)[C@]1(C)O
InChIKey: YGPGTDDLLBYGAL-GMFIQZOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 979.22, ALogP 2.63, HBA 19, HBD 7, PSA 260.12, QED 0.09
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(C)=O)[C@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]1CCCCn2cc(nn2)C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: PKZJQAWKEZZMSG-WCNIMKDXSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1832.27
Compound (SMILES): NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H]2CCC(=O)N2)CCCC1
InChIKey: BZANQRPHNHZJQL-AYKHDVRQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-DTyr6-His5-GnRH from human type 1 GnRH receptor expressed in HEK293 cell membranes after 16 to 19 hrs by gamma counting analysis
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1290.41
Compound (SMILES): CSCC[C@@H](NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](CCSC)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]1CCCCn2cc(nn2)C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O)[C@@H](C)O
InChIKey: MLNUZSGXYPHKMU-SKZFHQCLSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1905.33
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O
InChIKey: VUKKXPFJYIYQBL-LRGAVCQXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1020.27
Compound (SMILES): CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@]1(C)O
InChIKey: YXFVVLKALIKNEV-GDJMAWFFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 964.16, ALogP 2.77, HBA 19, HBD 6, PSA 262.95, QED 0.1
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DZVWJVDDMNYSPR-KBHMEJMSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of 125I-labeled [Nle4,DPhe7]-alpha-MSH from human melanocortin 3 receptor expressed in HEK293 cells incubated for 40 mins by gamma counting analysis
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1220.45
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)NCCC(=O)NCCC(=O)NC(CCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(N)=O)[C@H](C)O)[C@@H](C)O
InChIKey: XACKYOUMQDDDCI-YNXOBCKHSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Binding affinity to RAP1 (unknown origin) incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 2383.82
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: QVNOMDVPZFALHN-CHVNSPOESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1007.28
Compound (SMILES): CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccc(-c4cn(CCC(=O)NO)nn4)cc3)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O
InChIKey: CLVKFZWLWUQODU-FGYVENSSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 979.22, ALogP 2.63, HBA 19, HBD 7, PSA 260.12, QED 0.09
Compound (SMILES): CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)CN(Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H](C)[C@H](O)[C@@]1(C)O
InChIKey: NLZHCAXGTKHUDH-BIHCQJSMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1035.33
Compound (SMILES): CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)Cc3ccc(-c4cn(CCCCC(=O)NO)nn4)cc3)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@]1(C)O
InChIKey: HITGCYFBCQIVNF-YYIFNNQBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1063.34
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@@H](C)[C@@H](O)[C@]1(C)O
InChIKey: DBUYPCWACXHDQH-RMQFDUJJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1021.3
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCC(=O)N2)CCCCC1
InChIKey: VAFXBKKWXOPIGN-IIFIPTEVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-DTyr6-His5-GnRH from human type 1 GnRH receptor expressed in HEK293 cell membranes after 16 to 19 hrs by gamma counting analysis
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1304.44
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OBWYPRDXHGPHFY-BQVAUDCASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of 125I-labeled [Nle4,DPhe7]-alpha-MSH from human melanocortin 1 receptor expressed in HEK293 cells incubated for 40 mins by gamma counting analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1170.39
Compound (SMILES): NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H]2CCC(=O)N2)CCC1
InChIKey: VJQCQZFWYFWYIE-VCVDKDJVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-DTyr6-His5-GnRH from human type 1 GnRH receptor expressed in HEK293 cell membranes after 16 to 19 hrs by gamma counting analysis
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1276.38
Compound (SMILES): CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)Cc3ccc(-c4cn(CCCCC(=O)NO)nn4)cc3)[C@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O
InChIKey: WMBSHSFOIVAENE-LHGQMBKNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1064.37
Compound (SMILES): CSCC[C@@H](NC(=O)CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@H](C)O)[C@H](C)O)C(=O)N[C@H](CCSC)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]1CCCCn2cc(nn2)C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O)[C@H](C)O
InChIKey: VPBUZNDKSUSUTR-BTZFMLNTSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1916.35
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: PKZJQAWKEZZMSG-AJRPHPIBSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1832.27
Compound (SMILES): CSCC[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CCNC(=O)CCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](CCSC)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: WBKJUTAXLGRUKY-QMHGRIFOSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Binding affinity to RAP1 (unknown origin) incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2324.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PEUVJNALVBXTKV-MJEAINFQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guniea pig isolated ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1092.15
Compound (SMILES): CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)C)[C@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O
InChIKey: QRMCHNOPLYXGOT-DWLLRXHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1092.43
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)C)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: NRXPONNZUMLPQD-DDPIWTQHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1078.4
Compound (SMILES): CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)CN(Cc2ccc(-c3cn(CCCCC(=O)NO)nn3)cc2)[C@H](C)[C@H](O)[C@@]1(C)O
InChIKey: GPHINSJADKEFLO-NJBQAKJFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1007.28
Compound (SMILES): CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O
InChIKey: BCHUJJCIGPEYFV-LTEXWPQJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 1021.3
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3-c3cn(CCCCCCC(=O)NO)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AQJOBVFCYXDUFA-VOYXKUBFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1035.33
Compound (SMILES): CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)Cc3ccc(-c4cn(CCC(=O)NO)nn4)cc3)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@]1(C)O
InChIKey: KVNWQTUYPMAQHV-GPDJEZDKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 1035.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NGTSXDWOKUNRLY-OLBHHIGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guniea pig isolated ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1185.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IQKIYBUXSZWUTP-MHCDBONUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guniea pig isolated ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1096.12
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
InChIKey: OHXAATBRYBMJJL-HDPIZSEHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 845.05, ALogP 5.2, HBA 8, HBD 6, PSA 180.41, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VAQZSLXHGCOMAT-OLBHHIGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guniea pig isolated ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1140.62
Compound (SMILES): CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)Cc3ccc(-c4cn(CC(=O)NO)nn4)cc3)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O
InChIKey: NBOFRMZZKYVCGS-NDPOQMFESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 965.2, ALogP 2.24, HBA 19, HBD 7, PSA 260.12, QED 0.09
Compound (SMILES): CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CN(C)Cc3ccc(-c4cn(CC(=O)NO)nn4)cc3)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O
InChIKey: YKZNTPZBIQZURH-GRAUEHFFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1022.29
Compound (SMILES): CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O
InChIKey: HIOSTHUWDVSFSC-DWLLRXHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1092.43
Compound (SMILES): CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@]1(C)O
InChIKey: DRLFGGSHPHJCRP-ZWGFAWFDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins using trichostatin A by label-free mass spectrometry-based SAMDI assay
Measurement: IC50 = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1034.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LXUGKKVCSTYZFK-SXUGAWPOSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 20.24 nM (pChEMBL 7.690000057220459)
Descriptors: MW 620.67, ALogP 2.36, HBA 11, HBD 7, PSA 203.44, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@H](C)CC
InChIKey: URPYMXQQVHTUDU-WAFSXWFASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]propionyl-pNPY from NPY1R in HEL cells after 60 to 90 mins by flow cytometric analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 4253.71
Compound (SMILES): CCN(CC)c1ccc2cc(/C=C/c3ccc(S(=O)(=O)[O-])c[n+]3CCCCCC(=O)NCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c3ccccc3)c3ccccc3)C(=O)NCc3ccc(O)cc3)c(=O)oc2c1.O=C(O)C(F)(F)F
InChIKey: QSVYDVARQGCQHA-JDPCMHCLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of (R)-Na-Diphenylacetyl-Nomega[2-([2,3-3H]-propionylamino)ethyl]aminocarbonyl (4-hydroxybenzyl)-argininamide from NPY1R in human SK-N-MC cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1056.26
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O)C(C)C
InChIKey: CVYXDEKPSIQVTQ-CSLMLPSFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1691.07
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O)C(C)C
InChIKey: XRCJWJTZFREDLU-AGZMOTLRSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1641.01
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O)C(C)C
InChIKey: VXUDDJCTWXOTBR-ZYZIMFJGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as dissociation of G-alpha-i1 protein after 5 mins by BRET assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1691
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](N)CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: XXKPNJFJXZBRMX-IFKHEXLDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1283.59
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCC(=O)N1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O)C(C)C
InChIKey: LKYSPGTYQNANFL-UJLFVXCSSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting method
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1707.07