lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCc1cc(CCCCN2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: OITIJKINXHWSKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 441.69, ALogP 5.27, HBA 5, HBD 1, PSA 27.74, QED 0.38
Compound (SMILES): CNCc1cc(CCCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: KSRMXPIAWHFMID-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 439.67, ALogP 5.02, HBA 5, HBD 1, PSA 27.74, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2
InChIKey: SCWDIXHHIUWDED-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.46, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): Cc1c[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)n1
InChIKey: JBAQDPIFUIUCNE-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 1.41, HBA 5, HBD 4, PSA 121.1, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)cnc1C
InChIKey: WHUBOKOSZQHFMF-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 1.41, HBA 5, HBD 4, PSA 121.1, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(C)[nH]c1=O
InChIKey: TWSRDAXUNZOGLO-SFHVURJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 1.72, HBA 5, HBD 4, PSA 121.1, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)c(C)nc1C
InChIKey: DTNHVTPFYKNWRV-SFHVURJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 1.72, HBA 5, HBD 4, PSA 121.1, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(C)[nH]c1=O
InChIKey: HWDRXUZQHRTTNY-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 1.33, HBA 5, HBD 4, PSA 121.1, QED 0.55
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCc1nc(C)c(C)[nH]c1=O
InChIKey: PIBSPZBPWRXUQW-INIZCTEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 0.94, HBA 5, HBD 4, PSA 121.1, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1nc(C)c(C)[nH]c1=O
InChIKey: WDZPUCTUFBNLJB-HNNXBMFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 0.9, HBA 5, HBD 4, PSA 121.1, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(Cc2ccccc2)[nH]c1=O
InChIKey: JEGWUGKGNRTWAQ-QFIPXVFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.57, ALogP 2.61, HBA 5, HBD 4, PSA 121.1, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(Cc2ccccc2)[nH]c1=O
InChIKey: PGAGKGJAPYCCML-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.59, ALogP 3, HBA 5, HBD 4, PSA 121.1, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O
InChIKey: RMDHBUSXNKWAQY-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 5547 nM (pChEMBL 5.260000228881836)
Descriptors: MW 462.59, ALogP 2.8, HBA 5, HBD 4, PSA 121.1, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O
InChIKey: WWIITMRTVKXCDD-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.62, ALogP 3.19, HBA 5, HBD 4, PSA 121.1, QED 0.32
Compound (SMILES): Cc1cccc(C)c1Cc1[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: PFRMPRUILAXAIG-VWLOTQADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 6273 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.65, ALogP 3.62, HBA 5, HBD 4, PSA 121.1, QED 0.32
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O
InChIKey: RLTVFWLIKGNVBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 487.47, ALogP 5.98, HBA 4, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: LOJORHPOXAEPAJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.5, ALogP 6.29, HBA 4, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): CCc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: BVFYJVGNRKVVMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.53, ALogP 6.54, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Cl)c2)ccc1OC(C)(C)C(=O)O
InChIKey: VSZYTEINNZOPPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521.92, ALogP 6.63, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: HSTVLXWZJQXEFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.46, ALogP 6.12, HBA 4, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Br)c2)ccc1OC(C)(C)C(=O)O
InChIKey: CTYVDIYMCVWPJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 566.37, ALogP 6.74, HBA 4, HBD 2, PSA 84.86, QED 0.32
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: SOKGUCREKPAHNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 555.47, ALogP 7, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Oc3ccccc3)c2)ccc1OC(C)(C)C(=O)O
InChIKey: KJSHBUOTUBSIJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 579.57, ALogP 7.77, HBA 5, HBD 2, PSA 94.09, QED 0.2
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: ZLJFPKMNDWYDBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.5, ALogP 5.99, HBA 5, HBD 2, PSA 94.09, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1
InChIKey: FGPOTUPYQZSXAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.53, ALogP 5.58, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(Cl)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: QNZSBQPWPIGOBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.95, ALogP 5.92, HBA 4, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(OC(F)(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: PMPUQJLQCPEQEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 517.5, ALogP 6.17, HBA 5, HBD 2, PSA 94.09, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1
InChIKey: JXSFJFACNMJREK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.53, ALogP 5.28, HBA 5, HBD 2, PSA 94.09, QED 0.45
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccccc3C)c2)ccc1OC(C)(C)C(=O)O
InChIKey: LVTFMCYHAXZDHY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 433.5, ALogP 5.27, HBA 4, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc1Oc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: DAATXYRCHMUOOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIKey: LJWSDVCKSQBSFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1ccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: SRVDNSQKPDOZJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 519.49, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cc(F)cc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: DKIFKNHRBFRHBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.45, ALogP 6.26, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2ccc(F)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O
InChIKey: HNESZXCOTZCFMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.45, ALogP 6.26, HBA 4, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C)c2)ccc1CCC(=O)O
InChIKey: SWUZQDVMRRMTCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 2888 nM (pChEMBL 5.539999961853027)
Descriptors: MW 471.48, ALogP 6.06, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4c(Cl)cccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: NXOVPNGYQKFFLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 2997 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: CVKRLGZUCIHMHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4ccc(Cl)cc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: HCQZMPXPNBXDCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.93, ALogP 5.87, HBA 3, HBD 3, PSA 91.42, QED 0.31
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Br)ccc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: IKOKYJMUUWLNCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.38, ALogP 5.98, HBA 3, HBD 3, PSA 91.42, QED 0.27
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cccc(Br)c4[nH]3)c2)ccc1CCC(=O)O
InChIKey: UWORFOWXVNUTEY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507.38, ALogP 5.98, HBA 3, HBD 3, PSA 91.42, QED 0.27
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)c(Cl)cc4[nH]3)c2)ccc1CCC(=O)O
InChIKey: DCPNQRIWTPRDLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.38, ALogP 6.52, HBA 3, HBD 3, PSA 91.42, QED 0.26
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: LCOLZKUTZKYABX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 2735 nM (pChEMBL 5.559999942779541)
Descriptors: MW 476.96, ALogP 5.88, HBA 4, HBD 2, PSA 80.56, QED 0.33
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3[nH]c4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
InChIKey: RNGBTTOZWKPKDI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.96, ALogP 6.18, HBA 3, HBD 3, PSA 91.42, QED 0.28
Compound (SMILES): Cc1cc(Oc2cccc(CNC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: SYVYIPUEDUCDLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by receptor transactivation assay
Measurement: EC50 = 2654 nM (pChEMBL 5.579999923706055)
Descriptors: MW 490.99, ALogP 6.19, HBA 4, HBD 2, PSA 80.56, QED 0.31
Compound (SMILES): CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
InChIKey: OLSUHVQNYCQQTK-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.03, ALogP 7.14, HBA 4, HBD 2, PSA 80.56, QED 0.24
Compound (SMILES): CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3sc4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
InChIKey: WQCJKMGDGUHOFD-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 540.06, ALogP 7.87, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): O[C@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
InChIKey: DIYWRNLYKJKHAM-MDOVXXIYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in MDCK cells using [3H]-dopamine as substrate after 10 mins by scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 356.37, ALogP 2.51, HBA 6, HBD 1, PSA 66.38, QED 0.91
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 362.39, ALogP -1.81, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(OC)cc12
InChIKey: ZAIKPEWFCSQNQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membranes
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 368.47, ALogP 5.91, HBA 4, HBD 1, PSA 59.67, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(O)cc12
InChIKey: BWKBVEVEQOCSCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.45, ALogP 5.61, HBA 4, HBD 2, PSA 70.67, QED 0.34
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIKey: MAKLPSKEADWFJA-STZFKDTASA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 431.47, ALogP 5.41, HBA 5, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1
InChIKey: BCWFPQLVRPXRGU-HMAPJEAMSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.5, ALogP 5.2, HBA 5, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc(OCc4ccccc4)c3)C2=O)cc1
InChIKey: FXYLPIOJECCPIZ-HMAPJEAMSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF2
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 445.5, ALogP 5.2, HBA 5, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc4ccccc4c3)C2=O)cc1
InChIKey: AWODTHFLZJZNRS-UNOMPAQXSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF2
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 389.43, ALogP 4.77, HBA 4, HBD 1, PSA 74.68, QED 0.65
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1O
InChIKey: QZDNSDYYDJVQFV-SXGWCWSVSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF2
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 385.4, ALogP 3.34, HBA 6, HBD 2, PSA 104.14, QED 0.76
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(O)cc3)C2=O)cc1
InChIKey: OMKLGAAQSMALAO-DHDCSXOGSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human low molecular weight Protein-tyrosine phosphatase IF2
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 355.37, ALogP 3.33, HBA 5, HBD 2, PSA 94.91, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: ADNPLDHMAVUMIW-CUZNLEPHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1347.66
Compound (SMILES): O=C(O)CCC(=O)c1ccc2c(c1)OCCO2
InChIKey: LMDXEMFSAHAGGP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.22, ALogP 1.51, HBA 4, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): O=C(O)Cc1cccn1-c1ccc2c(c1)OCCO2
InChIKey: IBIFILNFQVGVIU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood after 15 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 259.26, ALogP 1.88, HBA 4, HBD 1, PSA 60.69, QED 0.91
Compound (SMILES): O=C(O)Cc1cccn1-c1ccccc1F
InChIKey: XOJPIEDVJHMQEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood after 15 mins
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 219.21, ALogP 2.24, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): O=C(O)Cc1ccn(-c2ccccc2F)c1
InChIKey: FBDSYHLMZKXXBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood after 15 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 219.21, ALogP 2.24, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): NCCN(Cc1ccc2ccccc2c1)C(=O)c1c[nH]c2ccccc12
InChIKey: NOTXYWDYLWWZMC-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 343.43, ALogP 3.92, HBA 2, HBD 2, PSA 62.12, QED 0.58
Compound (SMILES): CC(C)C[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: AEZCRBIFPKXUGD-BJKOFHAPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from MC5R receptor in HEK293 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 552.52, ALogP 3.9, HBA 5, HBD 3, PSA 104.69, QED 0.41
Compound (SMILES): CCCCCC/C=C(\CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: QROXNPLBULDOSL-QGRTWZNFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.53, ALogP 2.73, HBA 4, HBD 5, PSA 123.32, QED 0.15
Compound (SMILES): NCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: PYDXVLHZFREGOX-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 357.46, ALogP 3.85, HBA 2, HBD 2, PSA 62.12, QED 0.55
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/CCc1ccccc1)CC(=O)NO
InChIKey: RTWRPNRMLWESPM-VLBBBODESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.52, ALogP 2.4, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): CC(c1ccc2ccccc2c1)N(CCN)C(=O)Cc1c[nH]c2ccccc12
InChIKey: LATGPIQQXVEMKX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.48, ALogP 4.41, HBA 2, HBD 2, PSA 62.12, QED 0.53
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCNCC2=O)CC1
InChIKey: KZZQDCIGVAXNMN-AZGAKELHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from MC3R receptor in HEK293 cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 614.54, ALogP 4.75, HBA 5, HBD 2, PSA 81.91, QED 0.45
Compound (SMILES): NCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: VIJGOYWNLMNJOF-RMKNXTFCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 347.46, ALogP 3.6, HBA 2, HBD 2, PSA 62.12, QED 0.65
Compound (SMILES): NCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: CCKWXYYVMDONEI-HKWRFOASSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 395.93, ALogP 4.56, HBA 2, HBD 2, PSA 62.12, QED 0.56
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)N2CCCC2=O)CC1
InChIKey: GWQJQMUYAJRYAV-AZGAKELHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from MC3R receptor in HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 565.08, ALogP 5.29, HBA 4, HBD 1, PSA 69.88, QED 0.47
Compound (SMILES): C/C=C/C=C(\CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: BBUFBPSZYHVWGA-RSKCKNFOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 384.44, ALogP 1.34, HBA 4, HBD 5, PSA 123.32, QED 0.2
Compound (SMILES): NCCN(C(=O)Cc1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: ZNTIGUOTNBDEAV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 347.46, ALogP 3.06, HBA 2, HBD 2, PSA 62.12, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C=C/c1ccccc1)CC(=O)NO
InChIKey: FNYMWMSAYUTPPB-IJULCPIYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 446.51, ALogP 2.48, HBA 4, HBD 5, PSA 123.32, QED 0.15
Compound (SMILES): NCCN(C(=O)Cc1ccc2ccccc2c1)C1CCc2ccccc2C1
InChIKey: GBFLTEAYWYYHAE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 358.49, ALogP 3.73, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): NCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: RHLWUIRLAJFVEJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 335.45, ALogP 3.48, HBA 2, HBD 2, PSA 62.12, QED 0.66
Compound (SMILES): NCCN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC2(CCCCC2)CC1
InChIKey: YSKFVWASYZAQHI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 395.59, ALogP 5.17, HBA 2, HBD 2, PSA 62.12, QED 0.68
Compound (SMILES): NCCN(C(=O)COc1ccc2ccccc2c1)C1CCC2(CCCCC2)CC1
InChIKey: XZBPEHLEYCPQBU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 394.56, ALogP 4.9, HBA 3, HBD 1, PSA 55.56, QED 0.76
Compound (SMILES): NCCN(C(=O)[C@H](N)Cc1ccc(Cl)cc1)C1CCC2(CCCCC2)CC1
InChIKey: STZRVBRXMQXMKW-HXUWFJFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.99, ALogP 3.89, HBA 3, HBD 2, PSA 72.35, QED 0.77
Compound (SMILES): NCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: RAQXMBNKKROFAA-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.48, ALogP 4.24, HBA 2, HBD 2, PSA 62.12, QED 0.51
Compound (SMILES): NCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: LQDJBNNKRUQRLA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 399.54, ALogP 5.02, HBA 2, HBD 2, PSA 62.12, QED 0.41
Compound (SMILES): NCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1ccc2ccccc2c1
InChIKey: PMRPWVAMGOBPMS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.51, ALogP 4.91, HBA 2, HBD 1, PSA 46.33, QED 0.49
Compound (SMILES): CC(c1csc2ccccc12)N(CCCN)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: NGPSXTZXSLHUJZ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 419.59, ALogP 5.64, HBA 3, HBD 2, PSA 62.12, QED 0.37
Compound (SMILES): NCCCN(CCc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: QYQXVPDXWQLZKQ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 363.51, ALogP 3.91, HBA 2, HBD 2, PSA 62.12, QED 0.57
Compound (SMILES): NCCCN(CCCc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: MNUZBKQSCOXRRF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 349.48, ALogP 3.52, HBA 2, HBD 2, PSA 62.12, QED 0.62
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: VXCVVXJIGNFSBV-UXBLZVDNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 333.43, ALogP 3.67, HBA 2, HBD 2, PSA 62.12, QED 0.69
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Cl)c1
InChIKey: SQDDKKYHCKRAHR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to TRbeta1
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 389.23, ALogP 5.79, HBA 3, HBD 2, PSA 66.76, QED 0.58
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C(F)(F)F)c3)c2)c(Cl)c1
InChIKey: OMBBTXTWYKXWOJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 457.23, ALogP 6.8, HBA 3, HBD 2, PSA 66.76, QED 0.44
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: BULJTYRRPRXFMJ-UXBLZVDNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 347.46, ALogP 3.6, HBA 2, HBD 2, PSA 62.12, QED 0.65
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: ZZCOEWWKVXCNQQ-UXBLZVDNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 361.49, ALogP 3.99, HBA 2, HBD 2, PSA 62.12, QED 0.61
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: KEGYADXLNNGMEW-UXBLZVDNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.44, ALogP 3.24, HBA 3, HBD 2, PSA 79.19, QED 0.48
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)Cc1ccc2ccccc2c1
InChIKey: SSWQLAMCYLIZNN-UXBLZVDNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 358.49, ALogP 4.27, HBA 2, HBD 1, PSA 46.33, QED 0.65
Compound (SMILES): NCCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: JPIMYVSNIMULBP-PGMHBOJBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 409.96, ALogP 4.95, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): NCCCN(C/C(Cl)=C/c1ccccc1)C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: BSOAWEMWSFGNBX-LGMDPLHJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 395.89, ALogP 3.81, HBA 3, HBD 2, PSA 79.19, QED 0.45
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)c1c[nH]c2ccccc12
InChIKey: QVLIDYOBDQJVFW-SAPNQHFASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 347.46, ALogP 4.06, HBA 2, HBD 2, PSA 62.12, QED 0.68
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)Cc1c[nH]c2ccccc12
InChIKey: SWWHYIQXIIFCGV-NBVRZTHBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 361.49, ALogP 3.99, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: YCZXQRUWNWMHNK-SAPNQHFASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 375.47, ALogP 3.63, HBA 3, HBD 2, PSA 79.19, QED 0.47
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)CCCc1cccs1
InChIKey: DCWQOJZKBZYRFV-FBMGVBCBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.54, ALogP 4.35, HBA 3, HBD 1, PSA 46.33, QED 0.69
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCC(c3ccccc3)c3ccccc3)c2)c(Br)c1
InChIKey: UWAZLYYKYTVFML-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 625.31, ALogP 6.9, HBA 4, HBD 3, PSA 95.86, QED 0.19
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(=O)O)cc3Br)ccc2O)cc1
InChIKey: DIKMHXCTJKLLMY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 579.24, ALogP 5.32, HBA 5, HBD 3, PSA 105.09, QED 0.32
Compound (SMILES): COc1cccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(=O)O)cc3Br)ccc2O)c1
InChIKey: DXUUCDHPAFKXTK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 579.24, ALogP 5.32, HBA 5, HBD 3, PSA 105.09, QED 0.32
Compound (SMILES): COc1ccccc1CCNC(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O
InChIKey: LZJNSIDSVOXSRG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 579.24, ALogP 5.32, HBA 5, HBD 3, PSA 105.09, QED 0.32
Compound (SMILES): NCCCN(C(=O)c1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: CBRMUBMTRMALEN-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 347.46, ALogP 3.52, HBA 2, HBD 2, PSA 62.12, QED 0.74
Compound (SMILES): NCCCN(C(=O)Cc1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: UCCNNHFPGHICIT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 361.49, ALogP 3.45, HBA 2, HBD 2, PSA 62.12, QED 0.71
Compound (SMILES): NCCCN(C(=O)/C=C/c1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: HYJZEWJCAKFIFB-ACCUITESSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.5, ALogP 3.92, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): NCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: IUWRNNUKAGANST-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.48, ALogP 3.87, HBA 2, HBD 2, PSA 62.12, QED 0.62
Compound (SMILES): NCCCCN(Cc1ccc2ccccc2c1)C(=O)c1c[nH]c2ccccc12
InChIKey: QIAAQAQLOYJRTQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 371.48, ALogP 4.7, HBA 2, HBD 2, PSA 62.12, QED 0.46
Compound (SMILES): NCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: FTUYVKJNBBOQJR-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.51, ALogP 4.63, HBA 2, HBD 2, PSA 62.12, QED 0.43
Compound (SMILES): CCC(c1ccccc1)N(CCCCN)C(=O)CCc1c[nH]c2ccccc12
InChIKey: NXWKTCFEKAVPRU-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 377.53, ALogP 4.82, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(CCCCN)C13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ARYXHCOOGIRDOL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 562.15, ALogP 6.38, HBA 5, HBD 1, PSA 77.56, QED 0.31
Compound (SMILES): NCCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: VJKUKLYBJRRMDZ-DHZHZOJOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 375.52, ALogP 4.38, HBA 2, HBD 2, PSA 62.12, QED 0.52
Compound (SMILES): NCCCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: DFLHMQJGWDDBDL-XLNRJJMWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 423.99, ALogP 5.34, HBA 2, HBD 2, PSA 62.12, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(CCCCN)C/C(C)=C/c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BXQPDOCYIGQSTK-FCDQGJHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 558.12, ALogP 6.51, HBA 5, HBD 1, PSA 77.56, QED 0.21
Compound (SMILES): NCCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: OARLPCQODXNUGS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 363.5, ALogP 4.26, HBA 2, HBD 2, PSA 62.12, QED 0.53
Compound (SMILES): NCCCCN(Cc1ccccc1)C(=O)CCCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: RCUXGSSOHNIFNM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 469.63, ALogP 5.55, HBA 3, HBD 3, PSA 82.35, QED 0.24