lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: PPTQWMQTXBVAHT-UHFFFAOYSA-N
Target: Mixed lineage kinase domain-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB16
Assay: Binding affinity to full length human MLKL pseudokinase domain by Kinomescan method
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 575.55, ALogP 5.44, HBA 7, HBD 4, PSA 142.34, QED 0.22
Compound (SMILES): CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: SNRUTMWCDZHKKM-UHFFFAOYSA-N
Target: Mixed lineage kinase domain-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB16
Assay: Binding affinity to MLKL (unknown origin)
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 573.56, ALogP 5.18, HBA 8, HBD 4, PSA 151.57, QED 0.23
Compound (SMILES): C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-JTQLQIEISA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): O=C(Oc1ccc(Cl)cc1C(=O)c1cccc(Cl)c1Cl)c1ccccc1
InChIKey: JCVKGUGNMJNQHT-UHFFFAOYSA-N
Target: Basic phospholipase A2 PLA-A (SINGLE PROTEIN), Trimeresurus flavoviridis
UniProt: P59264
Assay: In vitro inhibitory concentration against phospholipase A2 of Trimeresurus flavoviridis venom
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 405.66, ALogP 6.1, HBA 3, HBD 0, PSA 43.37, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2C[C@H]3CC[C@@H]2NC3)CC1
InChIKey: KHTORJRLHSSEND-HBMTYJCASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 5 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 568.78, ALogP 4.34, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2C[C@@H]3CC[C@@H]2NC3)CC1
InChIKey: KHTORJRLHSSEND-QWMXJGQVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 5 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 568.78, ALogP 4.34, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): Cc1ccc(OC(=O)c2cccc(Cl)c2)c(C(=O)c2cccc(Cl)c2)c1
InChIKey: YOUUBXVEPUUUGN-UHFFFAOYSA-N
Target: Basic phospholipase A2 PLA-A (SINGLE PROTEIN), Trimeresurus flavoviridis
UniProt: P59264
Assay: In vitro inhibitory concentration against phospholipase A2 of Trimeresurus flavoviridis venom
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.25, ALogP 5.75, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(CN(O)C(=O)Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: CVIUWFPYBLVFIM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 390.51, ALogP 3.32, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: XMQNMDKGRBNKJS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 374.51, ALogP 3.21, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)c(OC)c2)s1
InChIKey: UPDJMXNPYVGINB-OVCLIPMQSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 556.49, ALogP 6.27, HBA 7, HBD 1, PSA 97.13, QED 0.2
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NCc3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: IXVZBDKTAIRGPK-VWLOTQADSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against MMP-14
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 478.57, ALogP 5.1, HBA 5, HBD 3, PSA 108.64, QED 0.31
Compound (SMILES): Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4cccc(-c5ccccc5)c4)oc3C)cc2)C(=O)O)cc1
InChIKey: OWGYDBJOWZBKDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity for human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 547.65, ALogP 7.71, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): O=C1[C@H]2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: BSLVWSICEUYFTE-SZFUDVHCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 476.42, ALogP 3.68, HBA 6, HBD 0, PSA 113.3, QED 0.32
Compound (SMILES): COc1cccc(CC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)c1
InChIKey: VTYFXSGVWVZOFL-MUUNZHRXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-MSH (radioligand) binding to the human MC3R stably expressed in HEK293 cells 
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 632.63, ALogP 3.58, HBA 6, HBD 3, PSA 117, QED 0.33
Compound (SMILES): COc1ccc(CC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
InChIKey: SDXNKLFMLKIOBP-MUUNZHRXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-MSH (radioligand) binding to the human MC3R stably expressed in HEK293 cells 
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 632.63, ALogP 3.58, HBA 6, HBD 3, PSA 117, QED 0.33
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)Cc3cccs3)CCCCC2)CC1
InChIKey: AWDCZSOETVHKLV-RUZDIDTESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-MSH (radioligand) binding to the human MC3R stably expressed in HEK293 cells 
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 608.64, ALogP 3.64, HBA 6, HBD 3, PSA 107.77, QED 0.36
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FSQKKOOTNAMONP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 415.83, ALogP 3.47, HBA 6, HBD 1, PSA 94.83, QED 0.62
Compound (SMILES): CCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-FOWTUZBSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chloride-dependent GABA transporter 1TM2 and compound
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 319.4, ALogP 2.52, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O
InChIKey: YKCHBOMSVGFEOO-DHZHZOJOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.29, ALogP 1.23, HBA 5, HBD 3, PSA 121.78, QED 0.69
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccccc4)N3C2=O)cc1C(F)(F)F
InChIKey: VCKCSTNIXSJIQO-RYQLBKOJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.38, ALogP 3.01, HBA 4, HBD 0, PSA 84.72, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@]1(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: BOROTNFLIVKJEO-ZQGRQUNCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 450.42, ALogP 3.5, HBA 5, HBD 0, PSA 93.95, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: DIZZCQNEYVDBTK-QEJZJMRPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.39, ALogP 3.11, HBA 5, HBD 0, PSA 93.95, QED 0.63
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1255.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.29, ALogP 4.1, HBA 3, HBD 0, PSA 47.28, QED 0.58
Compound (SMILES): CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)N32)cc1
InChIKey: UIBMSFSVOATJPP-ILWGZMRPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 496.49, ALogP 4.35, HBA 4, HBD 0, PSA 84.72, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCSCC(=O)O
InChIKey: IPBCWPPBAWQYOO-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.5, ALogP 5.51, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-HOLBEBDISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 4 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-BENTYHEHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 5 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21
InChIKey: YBKVFRWWSSDFHO-UYHISHBKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.44, ALogP 3.28, HBA 6, HBD 0, PSA 113.3, QED 0.4
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnccc21
InChIKey: UGHABJRZQKZAHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against selected kinase CDK2
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 230.23, ALogP 1.08, HBA 7, HBD 1, PSA 95.65, QED 0.71
Compound (SMILES): CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)cc4)C(=O)N32)cc1
InChIKey: AEGJLHDLWLYTIT-FDFHNCONSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 428.49, ALogP 3.33, HBA 4, HBD 0, PSA 84.72, QED 0.68
Compound (SMILES): O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: LEOQRHVIGGSPFU-OZVVPTBGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.28, ALogP 3.15, HBA 4, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2)C(=O)O)cc1
InChIKey: BMQHLQSJYWHFHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation activity for mouse Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 547.65, ALogP 7.71, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: HHHGGOMKUAYOJZ-HHHXNRCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-MSH (radioligand) binding to the human MC3R stably expressed in HEK293 cells 
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 602.61, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.36
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Oc4ccc(F)cc4)N3C2=O)cc1C(F)(F)F
InChIKey: CKXSVQMWAXGFRT-JCGIZDLHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 474.37, ALogP 3.51, HBA 5, HBD 0, PSA 93.95, QED 0.49
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Oc4ccc(F)cc4)N3C2=O)c2ccccc12
InChIKey: XGXLWIVNSOFBSU-WQTXXOFMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 456.43, ALogP 3.64, HBA 5, HBD 0, PSA 93.95, QED 0.55
Compound (SMILES): CN1C[C@@H]2CC[C@H]1[C@@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-KULMNKMISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 5 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CCOC(=O)/C=C(\c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-VBKFSLOCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chloride-dependent GABA transporter 1TM2 and compound
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 319.4, ALogP 2.52, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIKey: KKXGQUOGYDUWOF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 513.63, ALogP 7.03, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIKey: LWFGKMLICQWLKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 589.73, ALogP 8.7, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIKey: XLIQVPZXRKMXIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 589.73, ALogP 8.7, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: HQFNFOOGGLSBBT-AWNIVKPZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 596.43, ALogP 6.73, HBA 7, HBD 1, PSA 97.13, QED 0.18
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCCc3ccccc3)CCCCC2)CC1
InChIKey: AJQRPIIDOYMRCS-MUUNZHRXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-MSH (radioligand) binding to the human MC3R stably expressed in HEK293 cells 
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 588.62, ALogP 4.05, HBA 5, HBD 3, PSA 90.7, QED 0.33
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3ccccc3F)CCCCC2)CC1
InChIKey: VJKFFBCITMWDAV-HHHXNRCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-MSH (radioligand) binding to the human MC3R stably expressed in HEK293 cells 
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 592.59, ALogP 4.15, HBA 5, HBD 3, PSA 90.7, QED 0.37
Compound (SMILES): CCn1c(-c2nonc2N)nc2ccccc21
InChIKey: HCRQPXYLXXLKPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 229.24, ALogP 1.69, HBA 6, HBD 1, PSA 82.76, QED 0.72
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21
InChIKey: MBCJUIJWPYUEBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against selected kinase CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.41, ALogP 0.92, HBA 9, HBD 3, PSA 119.71, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: DIZZCQNEYVDBTK-AEGPPILISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 436.39, ALogP 3.11, HBA 5, HBD 0, PSA 93.95, QED 0.63
Compound (SMILES): O=C1[C@H]2[C@@H]3C[C@@H](CN3C(=O)c3ccccc3)N2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: IDXBBCAFQDQEPO-YESZJQIVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.37, ALogP 2.03, HBA 5, HBD 0, PSA 104.07, QED 0.45
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3cccs3)CCCCC2)CC1
InChIKey: XQPGJXQZZJHBDT-RUZDIDTESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the human MC3R stably expressed in HEK293 cells 
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 580.63, ALogP 4.07, HBA 6, HBD 3, PSA 90.7, QED 0.37
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: DIZZCQNEYVDBTK-YUELXQCFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.39, ALogP 3.11, HBA 5, HBD 0, PSA 93.95, QED 0.63
Compound (SMILES): O=C1[C@H]2[C@H]3CC[C@H](C3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: UFRUVBUFURRQGP-LYOVBCGYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.34, ALogP 3.07, HBA 4, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C(=O)O)cc1
InChIKey: ZUUDQJNRQBHZTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1396 nM (pChEMBL 5.860000133514404)
Descriptors: MW 471.55, ALogP 6.04, HBA 5, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)N21
InChIKey: FOMUTDWPOSXQRQ-KKUMJFAQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.39, ALogP 2.09, HBA 5, HBD 0, PSA 93.95, QED 0.71
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1
InChIKey: YYNPIMSTDPEJPS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.44, ALogP 5.92, HBA 6, HBD 1, PSA 68, QED 0.37
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: XDVASTBBJDCVRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 416.53, ALogP 3.96, HBA 5, HBD 1, PSA 64.52, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: ZNTCURDIWRJLBI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.42, ALogP 4.23, HBA 6, HBD 1, PSA 68, QED 0.6
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration for agonistic activity towards metabotropic glutamate receptor 5 of rat expressed in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCC(=O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: VYJUQLZGTWSUBI-PHWTYJQASA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition constant against DNA polymerase alpha non competitively on dNTP substrate
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.74, ALogP 7.91, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
InChIKey: UUNVLVIBWMJAMY-REWPJTCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 3.46, HBA 4, HBD 3, PSA 95.24, QED 0.48
Compound (SMILES): Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: OHRNLIWSDINQNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A expressed in CHO cell membranes assessed as increase in [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.51, ALogP 4.22, HBA 4, HBD 1, PSA 40.73, QED 0.62
Compound (SMILES): CCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: FPFITAPEARIFHY-NBSQGIEASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human lymph node carcinoma of prostate (LNCaP) cell proliferation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.6, ALogP 6.53, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CCCCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: QPIUHLBKRNGNER-UYNVQHERSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human lymph node carcinoma of prostate (LNCaP) cell proliferation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.66, ALogP 7.31, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1ccccc1
InChIKey: MEWPEMCLAQRYBC-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 443.55, ALogP 2.57, HBA 4, HBD 3, PSA 95.66, QED 0.52
Compound (SMILES): O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIKey: SCEVFJUWLLRELN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 348.41, ALogP 2.03, HBA 5, HBD 4, PSA 89.91, QED 0.68
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1c(F)cccc1F
InChIKey: HARCNHPDYDKMHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) using pRb (246 to 257 residues) as substrate in presence of [gamma33P]-ATP by topcount scintillation counting method
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.4, ALogP 4.47, HBA 5, HBD 1, PSA 60.39, QED 0.3
Compound (SMILES): FC(F)(F)c1cc(Nc2nccc(-c3cnn4ncccc34)n2)ccc1Cl
InChIKey: FGECJLIFPRCLCB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Effective concentration to increase glycogen deposition in rat skeletal muscle L6 myoblast cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.76, ALogP 4.6, HBA 6, HBD 1, PSA 68, QED 0.55
Compound (SMILES): c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: LIYXXFOSHNQSRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 288.31, ALogP 2.93, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-JMDRYLRSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human lymph node carcinoma of prostate (LNCaP) cell proliferation
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: YSWZMAWNVCMFHO-JPYJTQIMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 577.75, ALogP 4.4, HBA 8, HBD 4, PSA 137.59, QED 0.18
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(OC)c1
InChIKey: XSJMSGALWUODPK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT1a (unknown origin)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): CCCc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1C
InChIKey: SWRXASXLGINNHP-GMAHTHKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptor of rat brain
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 418.54, ALogP 3.57, HBA 4, HBD 3, PSA 95.24, QED 0.57
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 338.41, ALogP 3.87, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(C(F)(F)F)c1
InChIKey: GBYZMXCPDFNNOB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Effective concentration to increase glycogen deposition in rat skeletal muscle L6 myoblast cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.34, ALogP 3.96, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: FSYLSIDSZSXSDO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates s-mephenytoin (2C19)
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 505.58, ALogP 4.18, HBA 7, HBD 2, PSA 128.34, QED 0.4
Compound (SMILES): CCCCS(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: QFALEVXDVYDQBL-DVECYGJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 591.78, ALogP 4.79, HBA 8, HBD 4, PSA 137.59, QED 0.15
Compound (SMILES): CCCCCCCCS(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: OWMAPOPMZOIPKZ-LXFBAYGMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 647.88, ALogP 6.35, HBA 8, HBD 4, PSA 137.59, QED 0.07
Compound (SMILES): C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: MHWIKAADEJCYCU-ZHRRBRCNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 455.61, ALogP 4.28, HBA 5, HBD 4, PSA 94.22, QED 0.3
Compound (SMILES): FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: OIPORLPSIAFDJE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.45, ALogP 5.39, HBA 8, HBD 1, PSA 86.46, QED 0.36
Compound (SMILES): N#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: YRSCDRTXWYUNBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 313.32, ALogP 2.8, HBA 7, HBD 1, PSA 91.79, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: RVBOIHXTZQGXRV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 333.31, ALogP 2.84, HBA 8, HBD 1, PSA 111.14, QED 0.45
Compound (SMILES): NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(=O)O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: DXIKBSYTPKPXJG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates Tolbutamide (2C9)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.56, ALogP 4.78, HBA 7, HBD 2, PSA 122.55, QED 0.39
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: PHZQHCMEUDDSTI-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.29, HBA 4, HBD 3, PSA 95.24, QED 0.42
Compound (SMILES): NCc1ccc(F)c(C2CCN(C(=O)c3cccc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: YFBRXKLPGVWRRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates s-mephenytoin (2C19)
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.55, ALogP 5.08, HBA 6, HBD 1, PSA 85.25, QED 0.45
Compound (SMILES): Clc1cc(Cl)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: KIJWMPSSOUHQTQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Effective concentration to increase glycogen deposition in rat skeletal muscle L6 myoblast cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.2, ALogP 4.24, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): Cc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: IPAVFMUBTIUYBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) in platelet rich plasma assessed as inhibition of collagen-induced TXB2 formation incubated for 5 mins prior to collagen challenge measured for 5 mins by aggregometric analysis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 259.69, ALogP 4.56, HBA 3, HBD 0, PSA 39.17, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: WKITVSVNTNNVLF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 316.37, ALogP 3.55, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: PHMQSKGFSDGFMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.47, ALogP 4.38, HBA 9, HBD 1, PSA 95.69, QED 0.42
Compound (SMILES): Clc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: HAZSMOOIQWLRTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A expressed in CHO cell membranes assessed as increase in [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.96, ALogP 4.74, HBA 4, HBD 1, PSA 40.73, QED 0.58
Compound (SMILES): Cc1[nH]c([C@@H]2CCCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: MKNJLSBSRYKNIQ-SFTDATJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.51, ALogP 3.71, HBA 4, HBD 3, PSA 95.24, QED 0.6
Compound (SMILES): c1ccc2c(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChIKey: DTDAFQBYHBDFSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A expressed in CHO cell membranes assessed as increase in [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.52, ALogP 4.08, HBA 4, HBD 1, PSA 40.73, QED 0.64
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIKey: GGTNSGOMXSGNLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 434.52, ALogP 4.3, HBA 4, HBD 2, PSA 78.5, QED 0.43
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: WATLMDUSELNTHD-IERDGZPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 529.64, ALogP 3.75, HBA 7, HBD 5, PSA 140.75, QED 0.19
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: ATOBZBFTPJRCNY-IERDGZPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-2 adrenergic receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.7, ALogP 3.62, HBA 8, HBD 4, PSA 137.59, QED 0.21
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(Br)c(-c2ccccc2)[nH]1
InChIKey: ZOOZSJDDSQWMQP-GOTSBHOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.43, ALogP 4.74, HBA 4, HBD 3, PSA 95.24, QED 0.36
Compound (SMILES): CSc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity against Serotonin transporter (SERT) from LLC-PK1 cell membranes.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCc1onc(-c2ccccc2)c1-c1ccccc1
InChIKey: MXTWADCRLRQMDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 249.31, ALogP 4.57, HBA 2, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: SWZLGDBFWBZXTL-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Mu opioid receptor of rat brain
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 438.53, ALogP 3.98, HBA 4, HBD 3, PSA 95.24, QED 0.44
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: DWPUALIYKUCWGW-ZBLYBZFDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 561.73, ALogP 5.86, HBA 6, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): Oc1ccc(-c2noc3cc(O)ccc23)cc1
InChIKey: DPKXDXRRZZTHNM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Inhibition of [3H]17-beta-estradiol binding to rat ER alpha expressed in Escherichia coli
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): COc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: GBNWWXHUOVAUHT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal Hex-tagged DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 318.34, ALogP 2.94, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): Fc1cc(F)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: FZHZYQRQDGJIBK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Effective concentration to increase glycogen deposition in rat skeletal muscle L6 myoblast cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.29, ALogP 3.21, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: GGFAWZQZGYUXOY-IERDGZPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-1 adrenergic receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 485.63, ALogP 4.29, HBA 6, HBD 4, PSA 103.45, QED 0.27
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: ANSRLQBLINBKAG-YVLHZVERSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 321.33, ALogP 3.24, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): N#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: PCWJJXZGAQSUKE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 252.23, ALogP 2.78, HBA 5, HBD 2, PSA 90.28, QED 0.69
Compound (SMILES): COc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: QQDCYZLBFDMFCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Concentration required to inhibit [3H]DA (dopamine) uptake into rat striatal synaptosomes
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 386.54, ALogP 4.74, HBA 3, HBD 2, PSA 33.29, QED 0.62
Compound (SMILES): C[C@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC3C4CC5CC(C4)CC3C5)C12
InChIKey: DTGJHQGHJDTHDH-BDZYEGAZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of (Thr,Nle)-CCK-9-induced inositol phosphate production in COS-7 cells expressing human CCK2 receptor
Measurement: IC50 = 1763 nM (pChEMBL 5.75)
Descriptors: MW 608.78, ALogP 5.67, HBA 5, HBD 2, PSA 94.74, QED 0.32
Compound (SMILES): CS(=O)(=O)Oc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: TVOPQHIKUYPQLB-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 535.67, ALogP 3.23, HBA 8, HBD 4, PSA 137.59, QED 0.17