lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1
InChIKey: KZSQWSOCBOKLFN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 502.64, ALogP 5.85, HBA 5, HBD 1, PSA 77.4, QED 0.38
Compound (SMILES): COc1ccccc1S(=O)(=O)NC1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1
InChIKey: RJIVSRDFLIRYNZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 518.64, ALogP 5.55, HBA 6, HBD 1, PSA 86.63, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2C(F)(F)F)C3)cc2ccccc21
InChIKey: MZOJZGMOVWKVAE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 556.61, ALogP 6.56, HBA 5, HBD 1, PSA 77.4, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2C#N)C3)cc2ccccc21
InChIKey: GWRYATMHUPAHEK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 513.62, ALogP 5.41, HBA 6, HBD 1, PSA 101.19, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2F)C3)cc2ccccc21
InChIKey: LYZPFOMSSIJUAS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.6, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2c(F)cccc2F)C3)cc2ccccc21
InChIKey: HQASURSDDJNDLH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 524.59, ALogP 5.82, HBA 5, HBD 1, PSA 77.4, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2Cl)C3)cc2ccccc21
InChIKey: XUXWBFCBXZAZME-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 523.05, ALogP 6.19, HBA 5, HBD 1, PSA 77.4, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2cccs2)C3)cc2ccccc21
InChIKey: AGKUZMNQBHXLGU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.64, ALogP 5.6, HBA 6, HBD 1, PSA 77.4, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccc(-c4ccon4)s2)C3)cc2ccccc21
InChIKey: AOVLEUVYXSWIDO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 561.69, ALogP 6.25, HBA 8, HBD 1, PSA 103.43, QED 0.27
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NC1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1
InChIKey: RXIFCVQKTVDIHV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 507.61, ALogP 5.14, HBA 7, HBD 1, PSA 103.43, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccc(-c4ccccc4)cc2)C3)cc2ccccc21
InChIKey: OVYUZYMDQSIVKO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 564.71, ALogP 7.2, HBA 5, HBD 1, PSA 77.4, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)Cc2ccccc2)C3)cc2ccccc21
InChIKey: HUXLUFBSEKYKGP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 502.64, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(C)(=O)=O)C3)cc2ccccc21
InChIKey: VTYPSCYHJXORCD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 426.54, ALogP 4.11, HBA 5, HBD 1, PSA 77.4, QED 0.68
Compound (SMILES): CCS(=O)(=O)NC1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1
InChIKey: GUQBISCYWXXXQL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.57, ALogP 4.5, HBA 5, HBD 1, PSA 77.4, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NC(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: YHKUJDFJHRPTPX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.55, ALogP 5.99, HBA 4, HBD 1, PSA 60.33, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NC(=O)c2ccccc2F)C3)cc2ccccc21
InChIKey: QKNPSJWHUYDMPZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.54, ALogP 6.13, HBA 4, HBD 1, PSA 60.33, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)NC1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1
InChIKey: RBJGBZDZNUUOPX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 482.58, ALogP 6, HBA 5, HBD 1, PSA 69.56, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NC(=O)c2ccccc2O)C3)cc2ccccc21
InChIKey: RMDWQZDXZBKQAU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 468.55, ALogP 5.69, HBA 5, HBD 2, PSA 80.56, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NC(=O)Nc2ccccc2)C3)cc2ccccc21
InChIKey: VWKOKWYNWNUAPJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 467.57, ALogP 6.38, HBA 4, HBD 2, PSA 72.36, QED 0.37
Compound (SMILES): Oc1ccc2c(c1)OCc1c-2nc2ccc(O)cc2c1Cl
InChIKey: RYBHKLZSHRZGQK-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 299.71, ALogP 3.86, HBA 4, HBD 2, PSA 62.58, QED 0.66
Compound (SMILES): Oc1ccc2c(c1)OCc1c-2nc2ccc(O)cc2c1Br
InChIKey: UHDQHUPIXKORDL-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 344.16, ALogP 3.97, HBA 4, HBD 2, PSA 62.58, QED 0.65
Compound (SMILES): N#Cc1c2c(nc3ccc(O)cc13)-c1ccc(O)cc1OC2
InChIKey: BEPBQWCCVBVLGI-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 290.28, ALogP 3.08, HBA 5, HBD 2, PSA 86.37, QED 0.66
Compound (SMILES): C=Cc1c2c(nc3ccc(O)cc13)-c1ccc(O)cc1OC2
InChIKey: SDQIIVSWOGDEKO-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 291.31, ALogP 3.85, HBA 4, HBD 2, PSA 62.58, QED 0.71
Compound (SMILES): C#Cc1c2c(nc3ccc(O)cc13)-c1ccc(O)cc1OC2
InChIKey: NFDYBNVVFHAKIV-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 289.29, ALogP 3.19, HBA 4, HBD 2, PSA 62.58, QED 0.62
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1ccc(O)cc1OC2
InChIKey: OGDCTCUVBBYZTK-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 293.32, ALogP 3.77, HBA 4, HBD 2, PSA 62.58, QED 0.72
Compound (SMILES): Oc1ccc2c(c1)OCc1c-2nc2ccc(O)cc2c1-c1ccc(Cl)cc1
InChIKey: BHOKKMXDSDEPGG-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.81, ALogP 5.53, HBA 4, HBD 2, PSA 62.58, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2c3c(nc4ccc(O)cc24)-c2ccc(O)cc2OC3)cc1
InChIKey: IJQIDERUTAYBFL-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 366.38, ALogP 4.74, HBA 5, HBD 2, PSA 86.37, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)OCc1c-2nc2ccc(O)cc2c1-c1ccc(C(F)(F)F)cc1
InChIKey: JAWNBJUVLYLZIH-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 409.36, ALogP 5.89, HBA 4, HBD 2, PSA 62.58, QED 0.41
Compound (SMILES): COc1ccc(-c2c3c(nc4ccc(O)cc24)-c2ccc(O)cc2OC3)cc1
InChIKey: GKRORYXGWZWHID-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 371.39, ALogP 4.88, HBA 5, HBD 2, PSA 71.81, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)OCc1c-2nc2ccc(O)cc2c1-c1cccc(Cl)c1
InChIKey: LIAQMIXVDMWARY-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 375.81, ALogP 5.53, HBA 4, HBD 2, PSA 62.58, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2c3c(nc4ccc(O)cc24)-c2ccc(O)cc2OC3)c1
InChIKey: PVRYNAMCPXJOBS-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.38, ALogP 4.74, HBA 5, HBD 2, PSA 86.37, QED 0.51
Compound (SMILES): COc1cccc(-c2c3c(nc4ccc(O)cc24)-c2ccc(O)cc2OC3)c1
InChIKey: SAQPECWWGZJCNM-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 371.39, ALogP 4.88, HBA 5, HBD 2, PSA 71.81, QED 0.53
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(O)c(O)c(O)c1
InChIKey: MGJONYQVBJKXRL-KTKRTIGZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor by FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 433.63, ALogP 6.5, HBA 4, HBD 4, PSA 89.79, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(O)c(O)cc1O
InChIKey: PMBYXJDXDWLFMI-KTKRTIGZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor by FRET assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 433.63, ALogP 6.5, HBA 4, HBD 4, PSA 89.79, QED 0.09
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(C(=O)NO)cc1
InChIKey: NGQCNQPGVUJPCK-KTKRTIGZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor by FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 444.66, ALogP 6.5, HBA 3, HBD 3, PSA 78.43, QED 0.1
Compound (SMILES): N#CCC1(C2CCCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: HWPJSWOYUFQNLK-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 547.14, ALogP 5.18, HBA 4, HBD 2, PSA 85.23, QED 0.5
Compound (SMILES): CC1(CC#N)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: ANKLLTJQGBUBDD-RPWUZVMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 479.02, ALogP 3.62, HBA 4, HBD 2, PSA 85.23, QED 0.66
Compound (SMILES): CCC1(CC#N)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: QDEOPZURSJNPIE-RPBOFIJWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 493.05, ALogP 4.01, HBA 4, HBD 2, PSA 85.23, QED 0.61
Compound (SMILES): CCCCC1(CC#N)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IREKUKBOHRLNMW-SXOMAYOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 521.11, ALogP 4.79, HBA 4, HBD 2, PSA 85.23, QED 0.5
Compound (SMILES): CC(C)C1(CC#N)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IBRAVLGKFAKISM-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 507.08, ALogP 4.26, HBA 4, HBD 2, PSA 85.23, QED 0.59
Compound (SMILES): N#CCC1(C2CC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YZPQNVSDLAVTJH-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 505.06, ALogP 4.01, HBA 4, HBD 2, PSA 85.23, QED 0.6
Compound (SMILES): N#CCC1(C2CCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: INUXQJJHMOGPLU-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 533.12, ALogP 4.79, HBA 4, HBD 2, PSA 85.23, QED 0.54
Compound (SMILES): Cn1nnnc1CC1(C2CCCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IJYUZXAPJHBRJR-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 604.2, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): CC(C)CC1(Cc2nnnn2C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: VCELGISYJREWRH-SXOMAYOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 578.16, ALogP 3.5, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): Cn1nnnc1CC1(CC(C)(C)C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: BPBFRWGCYGZAPG-SXOMAYOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 592.19, ALogP 3.89, HBA 7, HBD 2, PSA 105.04, QED 0.41
Compound (SMILES): CCC(C)C1(Cc2nnnn2C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: AWOJJPZZOHGJMY-FJFCPSMQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 578.16, ALogP 3.5, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): CCCCCCC1(Cc2nnnn2C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: AZJWJBAXGKDQCY-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 606.21, ALogP 4.43, HBA 7, HBD 2, PSA 105.04, QED 0.3
Compound (SMILES): Cn1nnnc1CC1(Cc2ccccc2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: RHHUKGGTCWPXCS-IHLOFXLRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R assessed as stimulation of cAMP production
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 612.18, ALogP 3.7, HBA 7, HBD 2, PSA 105.04, QED 0.3
Compound (SMILES): Cn1nnnc1CC1(c2ccc(Cl)cc2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: PFQKGIPLZOAHHD-WDYNHAJCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R assessed as stimulation of cAMP production
Measurement: EC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 632.6, ALogP 4.06, HBA 7, HBD 2, PSA 105.04, QED 0.3
Compound (SMILES): Cn1nnnc1CC1(C2CCOCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GQMIABUSQPZJIB-IZLXSDGUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R assessed as stimulation of cAMP production
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 606.17, ALogP 2.88, HBA 8, HBD 2, PSA 114.27, QED 0.41
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccn4)CC3)CN(C)[C@@H]1C2
InChIKey: ARCRUTVKCWPECU-KCZVDYSFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 420.56, ALogP 2.47, HBA 5, HBD 0, PSA 48.91, QED 0.76
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2Cc3c(cccc3OS(=O)(=O)C(F)(F)F)C[C@H]21
InChIKey: WDBNJGNBPAMNLP-SFHLNBCPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 538.59, ALogP 2.69, HBA 7, HBD 0, PSA 83.05, QED 0.44
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2Cc3ccccc3C[C@H]21
InChIKey: AGOCNFSXCAGJEC-BHDDXSALSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.53, ALogP 2.47, HBA 4, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: INULNSAIIZKOQE-YOSAUDMPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human recombinant sst1 receptor
Measurement: Kd = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 464.57, ALogP 2.99, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): CC(C)Oc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: VPLGARHHMTZLFB-XLGIIRLISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 492.62, ALogP 3.77, HBA 6, HBD 0, PSA 79.16, QED 0.47
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: SNEIGEIWPUPYFF-DNVFCKCGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 450.54, ALogP 2.68, HBA 6, HBD 1, PSA 90.16, QED 0.57
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(cccc3OC(=O)C(C)(C)C)C[C@H]21
InChIKey: BXSFKFRTCWHCLY-XLGIIRLISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.66, ALogP 3.93, HBA 7, HBD 0, PSA 96.23, QED 0.25
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(cccc3OC(=O)OC(C)(C)C)C[C@H]21
InChIKey: GOBGUMSSKZMSKQ-XLGIIRLISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 550.66, ALogP 4.29, HBA 8, HBD 0, PSA 105.46, QED 0.24
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(cccc3OS(C)(=O)=O)C[C@H]21
InChIKey: IUODROSXFMPOIL-YOSAUDMPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 528.63, ALogP 2.32, HBA 8, HBD 0, PSA 113.3, QED 0.33
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(cccc3OS(=O)(=O)C(F)(F)F)C[C@H]21
InChIKey: ABHDMVMRRKFFON-DNVFCKCGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 582.6, ALogP 3.21, HBA 8, HBD 0, PSA 113.3, QED 0.23
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(C#N)cccc3C[C@H]21
InChIKey: BEZVKARNLOFCGJ-DNRQZRRGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.55, ALogP 2.85, HBA 6, HBD 0, PSA 93.72, QED 0.52
Compound (SMILES): CC(=O)c1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: MWGZIXFRKZVJAV-IPVFLDMMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.58, ALogP 3.18, HBA 6, HBD 0, PSA 87, QED 0.38
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5n4)CC3)CN(C)[C@@H]1C2
InChIKey: GYCOZFHSVQYDLZ-DBXWQHBBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 478.62, ALogP 2.48, HBA 8, HBD 0, PSA 74.69, QED 0.57
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2Cc3c(cccc3OCc3ccccc3)C[C@H]21
InChIKey: MQBKGCCJZRCLOT-FKCDAAJZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 554.72, ALogP 4.05, HBA 8, HBD 0, PSA 74.69, QED 0.37
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2Cc3c(cccc3OS(C)(=O)=O)C[C@H]21
InChIKey: PQIYKMRBYFHFMI-DBXWQHBBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 0.2138 nM (pChEMBL 9.670000076293945)
Descriptors: MW 542.69, ALogP 1.81, HBA 10, HBD 0, PSA 108.83, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc3c2C[C@H]2C[C@@H](C(=O)N4CCN(c5ccc6nsnc6n5)CC4)CN(C)[C@@H]2C3)cc1
InChIKey: KQVZHKXGWOSRCW-AZSVPQILSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 618.79, ALogP 3.55, HBA 10, HBD 0, PSA 108.83, QED 0.31
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2Cc3c(cccc3OS(=O)(=O)C(F)(F)F)C[C@H]21
InChIKey: IJHTWXFTMOWFMI-MBOZVWFJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 596.66, ALogP 2.7, HBA 10, HBD 0, PSA 108.83, QED 0.33
Compound (SMILES): COc1ccc(Cl)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: YWEBUXXFZXCBMS-QZTZHPFYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 499.01, ALogP 3.64, HBA 6, HBD 0, PSA 79.16, QED 0.47
Compound (SMILES): COc1ccc(Br)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: BGGCZYSOBFCLJX-QZTZHPFYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 543.46, ALogP 3.75, HBA 6, HBD 0, PSA 79.16, QED 0.43
Compound (SMILES): COc1ccc(SC)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: BIYHEELAFNLFEL-KHCICDEESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.66, ALogP 3.71, HBA 7, HBD 0, PSA 79.16, QED 0.34
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: VGSJXSLGVQINOL-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 490.59, ALogP 6.64, HBA 3, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): COc1ccc(Br)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5n4)CC3)CN(C)[C@@H]1C2
InChIKey: XWVDFPIISCHLLO-WHSLLNHNSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane
Measurement: Kd = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 557.52, ALogP 3.24, HBA 8, HBD 0, PSA 74.69, QED 0.49
Compound (SMILES): COc1ccc(C=O)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5n4)CC3)CN(C)[C@@H]1C2
InChIKey: YHFQNMGLSXSGML-JBYIUTFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 506.63, ALogP 2.29, HBA 9, HBD 0, PSA 91.76, QED 0.5
Compound (SMILES): COc1ccc(C(C)=O)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5n4)CC3)CN(C)[C@@H]1C2
InChIKey: GBBWPPZDGCIUKR-PMAPCBKXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 520.66, ALogP 2.68, HBA 9, HBD 0, PSA 91.76, QED 0.49
Compound (SMILES): COc1cccc2c1C[C@@H]1C[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@H]1C2
InChIKey: INULNSAIIZKOQE-SKPFHBQLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 464.57, ALogP 2.99, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN[C@@H]1C2
InChIKey: ZPCUNZOZHIFUCM-DNVFCKCGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane
Measurement: Kd = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 450.54, ALogP 2.65, HBA 6, HBD 1, PSA 87.95, QED 0.57
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-IZZNHLLZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 557.76, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(CC3CC3)(C(=O)NC(C)(C)C)CC2)C1
InChIKey: HEJQNESOIJVHRX-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 529.7, ALogP 2.08, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(CC3CCC3)(C(=O)NC(C)(C)C)CC2)C1
InChIKey: UMDFMNRSOJOZSX-LOSJGSFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 543.73, ALogP 2.47, HBA 5, HBD 3, PSA 93.78, QED 0.47
Compound (SMILES): CC1CCC(C2(C(=O)NC(C)(C)C)CCN(C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@H]3CN(C)CCN3)CC2)CC1
InChIKey: OHUUAUIQJKMPAV-RICNADKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 571.78, ALogP 3.11, HBA 5, HBD 3, PSA 93.78, QED 0.47
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCC(C)(C)CC3)CC2)C1
InChIKey: LNCCYFHBELRZJF-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 585.81, ALogP 3.5, HBA 5, HBD 3, PSA 93.78, QED 0.46
Compound (SMILES): CCC(C)(C)C1(C(=O)NC(C)(C)C)CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2CN(C)CCN2)CC1
InChIKey: NDOKGGMXMSAVRI-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 545.74, ALogP 2.72, HBA 5, HBD 3, PSA 93.78, QED 0.47
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3(C)CCCCC3)CC2)C1
InChIKey: KUUZDVYQUFQCFF-IZZNHLLZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 571.78, ALogP 3.25, HBA 5, HBD 3, PSA 93.78, QED 0.47
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3C=CCCC3)CC2)C1
InChIKey: JIITXTWOEYNJJB-MIGGUSAYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 555.74, ALogP 2.64, HBA 5, HBD 3, PSA 93.78, QED 0.45
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3C=CC(=O)CC3)CC2)C1
InChIKey: URVQRPXPRUWXPI-QMXUZLBISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 1769 nM (pChEMBL 5.75)
Descriptors: MW 569.72, ALogP 1.82, HBA 6, HBD 3, PSA 110.85, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1c(-c2ccccc2)oc2ccccc2c1=O
InChIKey: CGUPKHDRJRJHOD-XHERZUNTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 516.64, ALogP 6.8, HBA 4, HBD 2, PSA 70.67, QED 0.27
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1cccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: WZEMDLKZTPOYPH-CGNCVNRMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 516.64, ALogP 6.8, HBA 4, HBD 2, PSA 70.67, QED 0.27
Compound (SMILES): COc1ccccc1-c1[nH]c2ccccc2c1C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: XKLGAAZXQPUGGQ-YRZWMESQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 517.67, ALogP 7.19, HBA 3, HBD 3, PSA 65.48, QED 0.25
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1c(-c2ccccc2O)[nH]c2ccccc12
InChIKey: SDVRCFWEHKTVLD-GDLVVBTNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 503.64, ALogP 6.89, HBA 3, HBD 4, PSA 76.48, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc3c(C#C[C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)c(-c4ccc(OCc5ccccc5)cc4)oc3c2)cc1
InChIKey: WGTGIWFHVCZQEG-OBICPGIJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 764.94, ALogP 10.1, HBA 7, HBD 2, PSA 106.2, QED 0.12
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1c(-c2ccccc2)oc2ccccc2c1=O
InChIKey: AREYSUDVVBFZLI-VLVUKAIRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 63052 nM (pChEMBL 4.199999809265137)
Descriptors: MW 596.77, ALogP 8.37, HBA 4, HBD 2, PSA 70.67, QED 0.18
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1cccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: PXBGNEWLHPZLHQ-KFGKDTFZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 596.77, ALogP 8.37, HBA 4, HBD 2, PSA 70.67, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc3c(C#CCCCCC#C[C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)c(-c4ccc(OCc5ccccc5)cc4)oc3c2)cc1
InChIKey: DZWWOWRCSCSEGW-VCFPWTJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 17879 nM (pChEMBL 4.75)
Descriptors: MW 845.07, ALogP 11.66, HBA 7, HBD 2, PSA 106.2, QED 0.08
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](CN2CCCC2)C1
InChIKey: LSFLAQVDISHMNB-AFARHQOCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 453.59, ALogP 5.31, HBA 6, HBD 1, PSA 69.2, QED 0.41
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1
InChIKey: PDJARQSWGDDFHH-PSWAGMNNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 489.63, ALogP 4.69, HBA 7, HBD 1, PSA 75.58, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(-c4ccccc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: AEPPFJZPUGRZEO-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 494.6, ALogP 4.43, HBA 8, HBD 2, PSA 110.77, QED 0.38
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: MJJJUBXJMQFNNM-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 507.58, ALogP 4.54, HBA 5, HBD 2, PSA 99.06, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(Cc4ccccc4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: MSLPPMUTXCBVLE-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 508.63, ALogP 4.36, HBA 8, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(CCc4ccccc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: HONFZJHCAXJJOE-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 522.66, ALogP 4.55, HBA 8, HBD 2, PSA 110.77, QED 0.34
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: QHDGGHMKRWZOAZ-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.3, ALogP 2.23, HBA 5, HBD 2, PSA 99.06, QED 0.64
Compound (SMILES): Cc1cc(-c2nn([C@H]3CC[C@H](N4CCOCC4)CC3)c3ncnc(N)c23)cc2nc(Cc3ccccc3)[nH]c12
InChIKey: ZDQDOYVLPDYTJY-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 4334 nM (pChEMBL 5.360000133514404)
Descriptors: MW 522.66, ALogP 4.67, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): Cn1c(Cc2ccccc2)nc2cc(-c3nn([C@H]4CC[C@H](N5CCOCC5)CC4)c4ncnc(N)c34)ccc21
InChIKey: QQAYYBDHDBJGKE-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 522.66, ALogP 4.37, HBA 9, HBD 1, PSA 99.91, QED 0.37
Compound (SMILES): CSC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: MQRWKSMRQVMZEN-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.3, ALogP 3.55, HBA 4, HBD 2, PSA 64.92, QED 0.69
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(Cc4ccccc4Cl)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: DZHMNRMMNFEUNL-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 543.08, ALogP 5.01, HBA 8, HBD 2, PSA 110.77, QED 0.32
Compound (SMILES): C[S+]([O-])C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: WKOXXQWORKCMDZ-GXXHEZNASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 2173 nM (pChEMBL 5.659999847412109)
Descriptors: MW 452.3, ALogP 2.56, HBA 4, HBD 2, PSA 87.98, QED 0.62
Compound (SMILES): Cc1ccccc1Cc1nc2cc(-c3nn([C@H]4CC[C@H](N5CCOCC5)CC4)c4ncnc(N)c34)ccc2[nH]1
InChIKey: BYIDGOBQQNUSIG-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 522.66, ALogP 4.67, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): CCCN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O
InChIKey: PHHMGOKZHVGWDE-BVRKHOPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 549.74, ALogP 4.76, HBA 5, HBD 2, PSA 101.73, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccccc4F)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: UOAVFIVBPCYCQO-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 526.62, ALogP 4.5, HBA 8, HBD 2, PSA 110.77, QED 0.35
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: ZBNVNRCRULQVAR-OALUTQOASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.49, ALogP 3.27, HBA 5, HBD 2, PSA 99.06, QED 0.56
Compound (SMILES): CCCN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O
InChIKey: LLXSJJHSWWXYCR-GRKNLSHJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.72, ALogP 4.28, HBA 6, HBD 2, PSA 118.8, QED 0.45
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: HBOZUMOKFHNMQI-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCOCC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: YETDQFJRLHRQJD-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 538.66, ALogP 4.37, HBA 9, HBD 2, PSA 120, QED 0.33
Compound (SMILES): C[S+]([O-])C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: RTEXRRVBLWMVBG-GXXHEZNASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.39, ALogP 1.94, HBA 4, HBD 2, PSA 87.98, QED 0.55
Compound (SMILES): CN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O
InChIKey: QQXBXYNIOWQZOP-XRKRLSELSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 521.68, ALogP 3.98, HBA 5, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1cccc(F)c1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: OOVJOXGELNYKFE-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: SLQWQWLTTFJRHB-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 389.4, ALogP 1.47, HBA 5, HBD 2, PSA 99.06, QED 0.74
Compound (SMILES): C[C@]1(N)COCc2cc(cc(N(c3ccccc3)S(C)(=O)=O)c2)C(=O)N[C@@H](c2ccccc2)CCc2cccc(c2)C1
InChIKey: YQCXBXAPKBPJHP-ZFEZZJPFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 583.75, ALogP 5.68, HBA 5, HBD 2, PSA 101.73, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccccc4Br)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: NZAAGBVFWPBUPM-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 587.53, ALogP 5.12, HBA 8, HBD 2, PSA 110.77, QED 0.29
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4cccc(Cl)c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: ANRBCWJCYLHRBB-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 543.08, ALogP 5.01, HBA 8, HBD 2, PSA 110.77, QED 0.32
Compound (SMILES): CC(C)CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: SLSHNBKPDGBYGO-HOTGVXAUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 449.47, ALogP 2.63, HBA 5, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(N(c3ccccc3)S(C)(=O)=O)c2)COC1=O
InChIKey: ZVKBTZREXBVSHV-QIKUIUABSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 597.74, ALogP 5.2, HBA 6, HBD 2, PSA 118.8, QED 0.31
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: QXLSWSCOFPRNEK-HOTGVXAUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 429.46, ALogP 2.25, HBA 5, HBD 2, PSA 99.06, QED 0.63