lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: DCIIPAVLKWKYHU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.56, ALogP 7.03, HBA 4, HBD 1, PSA 64.35, QED 0.26
Compound (SMILES): O=C(O)c1cc(C2CCC2)n[nH]1
InChIKey: VKUSZPYMCIJUJR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 166.18, ALogP 1.38, HBA 2, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): CCn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: CPFISVQCSDMJIK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.58, ALogP 7.07, HBA 4, HBD 2, PSA 67.15, QED 0.25
Compound (SMILES): CC(C)Cn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: YRDBFNSHMWVDKD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 501.63, ALogP 7.7, HBA 4, HBD 2, PSA 67.15, QED 0.22
Compound (SMILES): O=C(O)CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CC(=O)O)c1
InChIKey: MJELHVVNAHMRDK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.56, ALogP 6.13, HBA 5, HBD 3, PSA 104.45, QED 0.22
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1
InChIKey: BTCDYNBRQIAZPE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.55, ALogP 6.98, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: XOHXORGNNPGARI-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 446.5, ALogP 7.41, HBA 3, HBD 1, PSA 59.67, QED 0.28
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIKey: JQBCUHZQZMCGDR-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 445.52, ALogP 7.15, HBA 2, HBD 2, PSA 62.32, QED 0.28
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCCCCc1cc(C(=O)O)[nH]n1
InChIKey: ZHDMNUKZNCXRJD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 182.22, ALogP 1.84, HBA 2, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(O)C(=O)O)c1
InChIKey: XNUXWDRMQSICPA-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 474.56, ALogP 6.55, HBA 4, HBD 2, PSA 75.35, QED 0.28
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(=O)O)c1
InChIKey: ZMVCYQNYGPSLAV-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 444.53, ALogP 7.13, HBA 3, HBD 1, PSA 55.12, QED 0.3
Compound (SMILES): O=C(O)c1cc(Cc2cccc(Cl)c2)n[nH]1
InChIKey: UYMDSFKYOCEPFN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced intracellular cAMP production by Flashplate assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.66, ALogP 2.35, HBA 2, HBD 2, PSA 65.98, QED 0.86
Compound (SMILES): CCc1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: OVSRJGILQQUNBM-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 474.56, ALogP 7.97, HBA 3, HBD 1, PSA 59.67, QED 0.25
Compound (SMILES): Clc1cccc(CN(CC2CC2)[C@@H]2CCNC2)c1Cl
InChIKey: MDQSOSLERPCADB-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 299.25, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1cccc(CN(CC2CC2)[C@H]2CCNC2)c1Cl
InChIKey: MDQSOSLERPCADB-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 299.25, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1cccc(CN(Cc2ccccn2)[C@@H]2CCNC2)c1Cl
InChIKey: KQOBDZDVQFUADH-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 336.27, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): Clc1cccc(CN(Cc2ccccn2)[C@H]2CCNC2)c1Cl
InChIKey: KQOBDZDVQFUADH-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 336.27, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): Clc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1Cl
InChIKey: PIMIZGGCAMLEJJ-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.27, ALogP 3.34, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cccc(CN(Cc2ccccn2)[C@@H]2CCNC2)c1C
InChIKey: CHDGVSNCSOCUHK-LJQANCHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 295.43, ALogP 3.06, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Cc1cccc(CN(Cc2ccccn2)[C@H]2CCNC2)c1C
InChIKey: CHDGVSNCSOCUHK-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.43, ALogP 3.06, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@@H]2CCNC2)c1C
InChIKey: BGSBHLAICAANSC-GOSISDBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 288.44, ALogP 2.65, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C
InChIKey: BGSBHLAICAANSC-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 288.44, ALogP 2.65, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC3CCCC3)cc(OC3CCCC3)c2)cc1)C(=O)O
InChIKey: NFNUTCDJMMLZMX-CJXXQJBOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 494.63, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1Cl
InChIKey: NRMWWURWZRGVIQ-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 308.85, ALogP 2.99, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1c(Cl)cccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: MKNCFIMZZSMFIK-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 308.85, ALogP 2.99, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1c(CN(C2CCOCC2)[C@H]2CCNC2)cccc1C(F)(F)F
InChIKey: OVZCYWBNBLGMMB-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 342.4, ALogP 3.36, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): COc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C
InChIKey: IVMHSWRHRXAZNE-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 304.43, ALogP 2.35, HBA 4, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Fc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C(F)(F)F
InChIKey: VWGQRLFYWPDXNG-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 346.37, ALogP 3.19, HBA 3, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): Cc1ccccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: WMWARSGGACJLII-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 274.41, ALogP 2.34, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): FC(F)(F)c1ccccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: NUAORYLXEWKQRZ-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 328.38, ALogP 3.05, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): c1ccc(-c2ccccc2CN(C2CCOCC2)[C@H]2CCNC2)cc1
InChIKey: KAVHHDMCLXFYPS-NRFANRHFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 336.48, ALogP 3.7, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): Fc1ccc(CN(C2CCOCC2)[C@H]2CCNC2)c(F)c1F
InChIKey: RVDUVVPILREHEK-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human DAT expressed in HEK293 cells
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.35, ALogP 2.45, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1
InChIKey: BXCVNDLGUWFNBK-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in PBMC assessed as inhibition of MCP1-induced calcium mobilization
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.35, ALogP 5, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): [3H]c1c(Cl)ccc(COc2cccc(C(=O)O)c2OCc2ccc(Cl)c([3H])c2Cl)c1Cl
InChIKey: RZFRHJXGOFXNIG-BGVJATAGSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.15, ALogP 7.16, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccccc2)c1
InChIKey: QXVPRNBTJIQOSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.54, ALogP 5.36, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CCc2ccccc2)CC(=O)O)c1
InChIKey: HIVZYXZNRQARJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.57, ALogP 5.4, HBA 5, HBD 1, PSA 75.8, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CCCc2ccccc2)CC(=O)O)c1
InChIKey: OKAJTZNCNFNXOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 484.6, ALogP 5.79, HBA 5, HBD 1, PSA 75.8, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)c1
InChIKey: LJZHNKCEYGGJMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cccc(Oc3ccccc3)c2)c1
InChIKey: HBRAVDOKKHPFKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccc(OCc3ccccc3)cc2)c1
InChIKey: ATLVKBLXBQNFLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 562.67, ALogP 6.94, HBA 6, HBD 1, PSA 85.03, QED 0.16
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cccc3ccccc23)c1
InChIKey: NICLRQUMPVQLFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccc3ccccc3c2)c1
InChIKey: XUBYXZHNJJOWHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cc3ccccc3[nH]2)c1
InChIKey: YNXRFWZPBMIXCH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 495.58, ALogP 5.84, HBA 5, HBD 2, PSA 91.59, QED 0.24
Compound (SMILES): CCCCCCCN(CC(=O)O)Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIKey: HPMCRWIRWDSQIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 464.61, ALogP 6.13, HBA 5, HBD 1, PSA 75.8, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CCOCc2ccccc2)CC(=O)O)cc1
InChIKey: WEJIGJHEKHEJBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 500.6, ALogP 5.37, HBA 6, HBD 1, PSA 85.03, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc3c(c2)OCO3)cc1
InChIKey: COCLDEIMTMDHQO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 500.55, ALogP 5.09, HBA 7, HBD 1, PSA 94.26, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DTWOWMJMAWJRCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HJUKWDHJEFRHJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: KKTNEVSIJGCPKF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 562.67, ALogP 6.94, HBA 6, HBD 1, PSA 85.03, QED 0.16
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2cccc3ccccc23)cc1
InChIKey: WBALXMXWDUKHNN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc3ccccc3c2)cc1
InChIKey: GCTXYQMUIGPOAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccn2)cc1
InChIKey: UGNCHYOBPJJLAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.53, ALogP 4.75, HBA 6, HBD 1, PSA 88.69, QED 0.35
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(-c3ccccc3Cl)o2)cc1
InChIKey: AZZUNYXUAWUJFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 557.05, ALogP 7.27, HBA 6, HBD 1, PSA 88.94, QED 0.17
Compound (SMILES): Cn1cc(Cc2cn(C)c3ccccc23)c2ccccc21
InChIKey: ZACMZGNBTFBTPV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.37, ALogP 4.26, HBA 2, HBD 0, PSA 9.86, QED 0.52
Compound (SMILES): COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1
InChIKey: JTPGESPWPBXUEF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 306.37, ALogP 4.26, HBA 2, HBD 2, PSA 50.04, QED 0.59
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1
InChIKey: LKIKBJBECFALSP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at human TR-alpha-1 expressed in CHO cells assessed as TRAF-alpha-1-driven gene transactivation by alkaline phosphatase reporter gene assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 492.99, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CCNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIKey: HNHRKBWCJIABCS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human TR-alpha-1 expressed in CHO cells assessed as TRAF-alpha-1-driven gene transactivation by alkaline phosphatase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.16, ALogP 5.24, HBA 3, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OZDWAHBMLHXZTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): COCCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: BLERWXHSFNXEFY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 400.51, ALogP 2.41, HBA 9, HBD 1, PSA 85.29, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccc(F)cc2)C3)cc2ccccc21
InChIKey: XXFZWQNDUDEIOH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activation of LXRbeta co-transfected in COS7 cells with RXRalpha by reporter transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
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: Activation of LXRbeta co-transfected in COS7 cells with RXRalpha by reporter transactivation assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
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)c2cccs2)C3)cc2ccccc21
InChIKey: AGKUZMNQBHXLGU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activation of LXRbeta co-transfected in COS7 cells with RXRalpha by reporter transactivation assay
Measurement: EC50 = 363 nM (pChEMBL 6.440000057220459)
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: Activation of LXRbeta co-transfected in COS7 cells with RXRalpha by reporter transactivation assay
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 561.69, ALogP 6.25, HBA 8, HBD 1, PSA 103.43, QED 0.27
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 547.14, ALogP 5.18, HBA 4, HBD 2, PSA 85.23, QED 0.5
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 507.08, ALogP 4.26, HBA 4, HBD 2, PSA 85.23, QED 0.59
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R assessed as stimulation of cAMP production
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R assessed as stimulation of cAMP production
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R assessed as stimulation of cAMP production
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R assessed as stimulation of cAMP production
Measurement: EC50 = 1001 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R assessed as stimulation of cAMP production
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
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(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: INULNSAIIZKOQE-YOSAUDMPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human recombinant sst4 receptor
Measurement: Kd = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 464.57, ALogP 2.99, HBA 6, HBD 0, PSA 79.16, QED 0.51
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescence polarization assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.59, ALogP 6.64, HBA 3, HBD 2, PSA 78.87, QED 0.29
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 557.76, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R assessed as stimulation of cAMP production
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R assessed as stimulation of cAMP production
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 585.81, ALogP 3.5, HBA 5, HBD 3, PSA 93.78, QED 0.46
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5R assessed as stimulation of cAMP production
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 571.78, ALogP 3.25, HBA 5, HBD 3, PSA 93.78, QED 0.47
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 kinase domain (M954 to C1367 residues) un-phosphorylated apo-enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 IGF1R phosphorylation in human MIAPaCa cells by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.63, ALogP 4.69, HBA 7, HBD 1, PSA 75.58, QED 0.39
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 508.63, ALogP 4.36, HBA 8, HBD 2, PSA 110.77, QED 0.36
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 468.3, ALogP 2.23, HBA 5, HBD 2, PSA 99.06, QED 0.64
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 8029 nM (pChEMBL 5.090000152587891)
Descriptors: MW 452.3, ALogP 2.56, HBA 4, HBD 2, PSA 87.98, QED 0.62
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 549.74, ALogP 4.76, HBA 5, HBD 2, PSA 101.73, QED 0.48
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 7106 nM (pChEMBL 5.150000095367432)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 9724 nM (pChEMBL 5.010000228881836)
Descriptors: MW 391.39, ALogP 1.94, HBA 4, HBD 2, PSA 87.98, QED 0.55
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 3854 nM (pChEMBL 5.409999847412109)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.4, ALogP 1.47, HBA 5, HBD 2, PSA 99.06, QED 0.74
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.47, ALogP 2.63, HBA 5, HBD 2, PSA 99.06, QED 0.57
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.46, ALogP 2.25, HBA 5, HBD 2, PSA 99.06, QED 0.63
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: NOTSCKFHTQJLMM-HOTGVXAUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.45, ALogP 2.38, HBA 5, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccc(F)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: BLQYPJAWNZQHRK-OALUTQOASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 2777 nM (pChEMBL 5.559999942779541)
Descriptors: MW 483.49, ALogP 3.17, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: LJPQZPJJLKMWAU-HKUYNNGSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 1844 nM (pChEMBL 5.730000019073486)
Descriptors: MW 501.48, ALogP 3.31, HBA 5, HBD 2, PSA 99.06, QED 0.51
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: SQIHYRIDUCIHLT-HKUYNNGSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 1319 nM (pChEMBL 5.880000114440918)
Descriptors: MW 519.47, ALogP 3.45, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2c(F)cccc2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: QTUJLNUNFRGPFA-OALUTQOASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.47, ALogP 3.45, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2-c2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: VUPCWWCOABEJQL-DQEYMECFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 4041 nM (pChEMBL 5.389999866485596)
Descriptors: MW 559.59, ALogP 4.84, HBA 5, HBD 2, PSA 99.06, QED 0.35
Compound (SMILES): CC(C)(c1ccc(F)cc1)S(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: JKVDIAKIGVRXLZ-PMACEKPBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.53, ALogP 4.05, HBA 5, HBD 2, PSA 99.06, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(Cc4cccs4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: FNIODIAGYLWZRY-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by time resolved fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.66, ALogP 4.42, HBA 9, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(F)cc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: XAHPKDQGKQJQGR-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 487.45, ALogP 3.17, HBA 5, HBD 2, PSA 99.06, QED 0.44
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Br)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: GLDNCRGNTMYXND-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 3453 nM (pChEMBL 5.460000038146973)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nccs2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: RYZCDHLOJRGBKD-KBPBESRZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 3612 nM (pChEMBL 5.440000057220459)
Descriptors: MW 458.49, ALogP 2.35, HBA 7, HBD 2, PSA 111.95, QED 0.63
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nc3ccccc3s2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: JRUMBBNIAMXSAG-WMZOPIPTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 2971 nM (pChEMBL 5.53000020980835)
Descriptors: MW 508.55, ALogP 3.5, HBA 7, HBD 2, PSA 111.95, QED 0.48
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: BXOVKTMPLLKCSP-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 8507 nM (pChEMBL 5.070000171661377)
Descriptors: MW 520.36, ALogP 4.2, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: HRRZJMMKIKNUDN-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 4813 nM (pChEMBL 5.320000171661377)
Descriptors: MW 538.35, ALogP 4.34, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O
InChIKey: LTHZWJXJHAGGMX-QIKUIUABSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 529.64, ALogP 5.65, HBA 5, HBD 2, PSA 105.21, QED 0.33