lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UPWWBYZXEMNPPN-AZNRRKNOSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in HEK293 cells assessed as induction of luciferase activity by CRE-luciferase reporter assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1839.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NKWOLOWDSKGPAX-UYAQWRPDSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in HEK293 cells assessed as induction of luciferase activity by CRE-luciferase reporter assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1652.97
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PNJXWIJKATVXEY-FAQCDESUSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in SAOS2 cells assessed as cAMP formation
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1666.99
Compound (SMILES): CC[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2c(ccc(F)c2F)NC1=O
InChIKey: MSJCAWWJIHDUAU-OSTNNTLRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of neurokinin 2 receptor
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.31, ALogP 4.44, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): [N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN
InChIKey: IVMLSILVSGOWGN-JTQLQIEISA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 10 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 372.17, ALogP 0.15, HBA 3, HBD 2, PSA 108.59, QED 0.32
Compound (SMILES): [N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)CN
InChIKey: CBOIZHHBFFTMCQ-JTQLQIEISA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human recombinant cathepsin H after 10 mins
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 246.27, ALogP -0.46, HBA 3, HBD 2, PSA 108.59, QED 0.4
Compound (SMILES): N#C[C@@]1(NC(=O)C(N)Cc2sccc2F)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FVCXUKFQJFQVFK-VVARSMMGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 10 mins
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 329.4, ALogP 2.32, HBA 4, HBD 2, PSA 78.91, QED 0.88
Compound (SMILES): N#C[C@]1(NC(=O)[C@H](N)Cc2cccs2)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HSOZEOMYHDEMKF-FFMLRVAQSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human recombinant cathepsin H after 10 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HSOZEOMYHDEMKF-JRTVVOMVSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human recombinant cathepsin H after 10 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): CCC[C@H](NC(=O)C(CC(C)C)NC(=O)c1ccc(-c2ccc(I)cc2)cc1)C(=O)C=[N+]=[N-]
InChIKey: VHNVOAVIDBRLFO-HMTLIYDFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 10 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 560.44, ALogP 4.26, HBA 3, HBD 2, PSA 111.67, QED 0.19
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCOCC2)cc1O
InChIKey: FALILNHGILFDLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 283.33, ALogP 2.46, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: XIHRZTWKTVFWSV-HQSWAJDZSA-N
Target: Proprotein convertase subtilisin/kexin type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92824
Assay: Inhibition of human recombinant PC5/6 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1424.73
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: RYVHKZGUULZSGD-PDFWZIBUSA-N
Target: Proprotein convertase subtilisin/kexin type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92824
Assay: Inhibition of human recombinant PC5/6 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1553.85
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ANHXASYJLDAVKI-LQAMOMGTSA-N
Target: Proprotein convertase subtilisin/kexin type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92824
Assay: Inhibition of human recombinant PC5/6 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1638.96
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SPILXWOFMWMUJL-PDUKLPMLSA-N
Target: Proprotein convertase subtilisin/kexin type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92824
Assay: Inhibition of human recombinant PC5/6 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1599.92
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GBWNVGJPAAAKFV-XVVOLBHMSA-N
Target: Proprotein convertase subtilisin/kexin type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92824
Assay: Inhibition of human recombinant PC5/6 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1615.92
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3)c(C)c2c1
InChIKey: KNFUWJAIDVAYOV-ONEGZZNKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 264.32, ALogP 5.15, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C=C2S[C@H]3C[C@]2(C=C1Br)C1=C(N3)C(=O)c2[nH]cc3c2C1=NCC3
InChIKey: HTQCLDPXCLWKEF-IMAPBUGXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate measured over 5 mins by Dixon plot analysis
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 414.28, ALogP 2.61, HBA 5, HBD 2, PSA 74.32, QED 0.68
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)cc(CC=C(C)C)c1O
InChIKey: KABCFARPAMSXCC-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Noncompetitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry in presence of NADP+
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 300.4, ALogP 4.51, HBA 2, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: BJIVLGIZOMJQRT-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol catalyzed oxidation in presence of NADPH by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.44, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)ccc1O
InChIKey: CSDGLNFYKPCMSZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): C=C[C@@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIKey: XVULBTBTFGYVRC-GRLGQGAKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 308.51, ALogP 4.7, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O
InChIKey: UXFNAATUJSSAHF-SZWANQOLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 398.54, ALogP 6.61, HBA 4, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): COc1cccc2c(=O)c3ccoc3n(C)c12
InChIKey: VNBUMBNLPGLBML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.24, ALogP 2.29, HBA 4, HBD 0, PSA 44.37, QED 0.64
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: DIHXHTWYVOYYDC-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of [35S]GTPgammaS binding by scintillation proximity assay
Measurement: IC50 = 18730 nM (pChEMBL 4.730000019073486)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: GXFOBPWUVXXUIF-OAHLLOKOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.37, ALogP 3.18, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3
InChIKey: YJWBWQWUHVXPNC-CQSZACIVSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PDSP Secondary Binding target: HTR1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 644.31 nM (pChEMBL 6.190000057220459)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12
InChIKey: SHKQTNVZRNUENO-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C=CC(C)(C)O2
InChIKey: XRVLGJCHUWXTDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.42, ALogP 4.71, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(O)c2)cc1
InChIKey: HWNUSGNZBAISFM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 365.36, ALogP 1.74, HBA 6, HBD 3, PSA 130, QED 0.66
Compound (SMILES): Cc1cc(C)cc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIKey: UHSPVUASELRRIQ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Mus musculus
UniProt: P28293
Assay: Inhibition of cathepsin G activation in beta-estradiol differentiated mouse EcoM-G cells after 24 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.53, ALogP 3.8, HBA 3, HBD 2, PSA 81.99, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(N)=O
InChIKey: ALKYWGCWYLWWQX-WEOSOBNISA-N
Target: Proprotein convertase subtilisin/kexin type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16549
Assay: Inhibition of human recombinant PC7 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1436.79
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1
InChIKey: AFZFFLVORLEPPO-UVYJNCLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 620.74, ALogP 2.3, HBA 14, HBD 2, PSA 175.4, QED 0.14
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK Tyr397 phosphorylation in human FG cells after 60 mins by Western blot analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: QPKIEBNVIOELIR-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 452.6, ALogP 6.48, HBA 5, HBD 1, PSA 75.8, QED 0.28
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: QPKIEBNVIOELIR-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 452.6, ALogP 6.48, HBA 5, HBD 1, PSA 75.8, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PNJXWIJKATVXEY-FAQCDESUSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25961
Assay: Activity at rat PTH/PTH-related peptide receptor expressed in rat UMR106 cells assessed as cAMP formation
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1666.99
Compound (SMILES): CC[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2c(ccc(F)c2F)NC1=O
InChIKey: MSJCAWWJIHDUAU-OSTNNTLRSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic Alpha-2C receptor
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 361.31, ALogP 4.44, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): [N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN
InChIKey: IVMLSILVSGOWGN-JTQLQIEISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 10 mins
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 372.17, ALogP 0.15, HBA 3, HBD 2, PSA 108.59, QED 0.32
Compound (SMILES): N#C[C@@]1(NC(=O)C(N)Cc2sccc2F)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FVCXUKFQJFQVFK-VVARSMMGSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Blockade of cathepsin G processing in human U937 cells by densitometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.4, ALogP 2.32, HBA 4, HBD 2, PSA 78.91, QED 0.88
Compound (SMILES): N#C[C@]1(NC(=O)[C@H](N)Cc2cccs2)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HSOZEOMYHDEMKF-FFMLRVAQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 10 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HSOZEOMYHDEMKF-JRTVVOMVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 10 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCOCC2)cc1O
InChIKey: FALILNHGILFDLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 2.46, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: XIHRZTWKTVFWSV-HQSWAJDZSA-N
Target: Proprotein convertase subtilisin/kexin type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16549
Assay: Inhibition of human recombinant PC7 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1424.73
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: RYVHKZGUULZSGD-PDFWZIBUSA-N
Target: Proprotein convertase subtilisin/kexin type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16549
Assay: Inhibition of human recombinant PC7 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1553.85
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ANHXASYJLDAVKI-LQAMOMGTSA-N
Target: Proprotein convertase subtilisin/kexin type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16549
Assay: Inhibition of human recombinant PC7 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1638.96
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SPILXWOFMWMUJL-PDUKLPMLSA-N
Target: Proprotein convertase subtilisin/kexin type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16549
Assay: Inhibition of human recombinant PC7 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 1133 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1599.92
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GBWNVGJPAAAKFV-XVVOLBHMSA-N
Target: Proprotein convertase subtilisin/kexin type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16549
Assay: Inhibition of human recombinant PC7 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1615.92
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3)c(C)c2c1
InChIKey: KNFUWJAIDVAYOV-ONEGZZNKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.32, ALogP 5.15, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)cc(CC=C(C)C)c1O
InChIKey: KABCFARPAMSXCC-JXMROGBWSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) by cell culture based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.4, ALogP 4.51, HBA 2, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: BJIVLGIZOMJQRT-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as reduction in S-tetralol catalyzed oxidation in presence of NADPH by fluorescence assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.44, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)ccc1O
InChIKey: CSDGLNFYKPCMSZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O
InChIKey: UXFNAATUJSSAHF-SZWANQOLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 398.54, ALogP 6.61, HBA 4, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: DIHXHTWYVOYYDC-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at dopamine D1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of [35S]GTPgammaS binding by scintillation proximity assay
Measurement: IC50 = 21270 nM (pChEMBL 4.670000076293945)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3
InChIKey: YJWBWQWUHVXPNC-CQSZACIVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1790.2 nM (pChEMBL 5.75)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12
InChIKey: SHKQTNVZRNUENO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8025 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C=CC(C)(C)O2
InChIKey: XRVLGJCHUWXTDX-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by Lineweaver-Burke plot and Dixon plot
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 394.42, ALogP 4.71, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(O)c2)cc1
InChIKey: HWNUSGNZBAISFM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) DNA-binding activity by electrophoretic mobility shift assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 365.36, ALogP 1.74, HBA 6, HBD 3, PSA 130, QED 0.66
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1
InChIKey: AFZFFLVORLEPPO-UVYJNCLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 620.74, ALogP 2.3, HBA 14, HBD 2, PSA 175.4, QED 0.14
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: QPKIEBNVIOELIR-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.6, ALogP 6.48, HBA 5, HBD 1, PSA 75.8, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PNJXWIJKATVXEY-FAQCDESUSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Activity at human PTH/PTH-related peptide receptor expressed in HEK293 cells assessed as induction of luciferase activity by CRE-luciferase reporter assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1666.99
Compound (SMILES): CC[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2c(ccc(F)c2F)NC1=O
InChIKey: MSJCAWWJIHDUAU-OSTNNTLRSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTH/PTH-related peptide receptor expressed in HKRK-B28 cells assessed as inhibition of DPC-AJ1951-induced cAMP production
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 361.31, ALogP 4.44, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): [N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN
InChIKey: IVMLSILVSGOWGN-JTQLQIEISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 10 mins
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 372.17, ALogP 0.15, HBA 3, HBD 2, PSA 108.59, QED 0.32
Compound (SMILES): N#C[C@@]1(NC(=O)C(N)Cc2sccc2F)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FVCXUKFQJFQVFK-VVARSMMGSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human recombinant cathepsin H after 10 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.4, ALogP 2.32, HBA 4, HBD 2, PSA 78.91, QED 0.88
Compound (SMILES): N#C[C@]1(NC(=O)[C@H](N)Cc2cccs2)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HSOZEOMYHDEMKF-FFMLRVAQSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Blockade of cathepsin G processing in human U937 cells by densitometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HSOZEOMYHDEMKF-JRTVVOMVSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Blockade of cathepsin G processing in human U937 cells by densitometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCOCC2)cc1O
InChIKey: FALILNHGILFDLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 2.46, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3)c(C)c2c1
InChIKey: KNFUWJAIDVAYOV-ONEGZZNKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.32, ALogP 5.15, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)cc(CC=C(C)C)c1O
InChIKey: KABCFARPAMSXCC-JXMROGBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 300.4, ALogP 4.51, HBA 2, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: BJIVLGIZOMJQRT-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human HL60 cells assessed as potentiation of etoposide-induced cytotoxicity by measuring etoposide IC50 after 24 to 72 hrs by MTS assay (Rvb = 1.16 uM)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.44, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)ccc1O
InChIKey: CSDGLNFYKPCMSZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: DIHXHTWYVOYYDC-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at dopamine D1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3
InChIKey: YJWBWQWUHVXPNC-CQSZACIVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1373.1 nM (pChEMBL 5.860000133514404)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C=CC(C)(C)O2
InChIKey: XRVLGJCHUWXTDX-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Apparent binding affinity at Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 477.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 394.42, ALogP 4.71, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(O)c2)cc1
InChIKey: HWNUSGNZBAISFM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  75277 nM (pChEMBL 4.123000144958496)
Descriptors: MW 365.36, ALogP 1.74, HBA 6, HBD 3, PSA 130, QED 0.66
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1
InChIKey: AFZFFLVORLEPPO-UVYJNCLZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells immobilized on plate surface using specific antibody assessed as inhibition constant measured after 2 hrs incubation by DNA-linked Inhibitor Antibody Assay (DIANA)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 620.74, ALogP 2.3, HBA 14, HBD 2, PSA 175.4, QED 0.14
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: QPKIEBNVIOELIR-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.6, ALogP 6.48, HBA 5, HBD 1, PSA 75.8, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PNJXWIJKATVXEY-FAQCDESUSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]DPC-AJ1951 from PTH/PTH-related peptide receptor expressed in HKRK-B28 cells in presence of SW106
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1666.99