lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: BKQJCMOVBFAIQR-VWLOTQADSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 518.61, ALogP 4.35, HBA 6, HBD 6, PSA 153.78, QED 0.11
Compound (SMILES): O=C(CCCCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)NO
InChIKey: LJFNWCGSOPRFNA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 392.44, ALogP 3.5, HBA 7, HBD 3, PSA 134.46, QED 0.25
Compound (SMILES): CNCc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: CYFNXPSIQONWKY-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 499.81, ALogP 5.34, HBA 6, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-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 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(O)cc2)c1
InChIKey: SAKAFVKKYGXYEN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1O)c1ccccc1O
InChIKey: UGFGDRANRAQQKT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.24, ALogP 2.35, HBA 3, HBD 3, PSA 69.56, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Br)c1O
InChIKey: XVZSXNULHSIRCQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human AKR1C1 Leu308Val mutant dehydrogenase activity by fluorometric assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 293.12, ALogP 3.52, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Cc2cc(-c3ccccc3)cc(C(=O)O)c2O)c1O
InChIKey: ZCZDHOVPHSWTLO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibition of yeast PTP1
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 440.45, ALogP 5.42, HBA 4, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)oc2ccccc12
InChIKey: LSTAHPMLLDYWKN-ZHACJKMWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.28, ALogP 3.96, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.22, ALogP 0.73, HBA 3, HBD 2, PSA 49.69, QED 0.72
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: DUHBVFMCIJLUJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as intracellular 45Ca2+ influx by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.58, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-DIFFPNOSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 3.999 nM (pChEMBL 8.399999618530273)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-GTNSWQLSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells assessed as stimulation of cAMP accumulation by protein kinase binding assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-PIGZYNQJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta2-AR Binding Assay: HEK 293 cells stability transfected with cDNA encoding human beta2-AR (provided by Dr. Brian Kobilka, Stanford Medical Center, Palo Alto, Calif.) were grown in Dulbecco's Modified Eagle Medium (DMEM) containing 10% fetal bovine serum (FBS), 0.05% penicillin-streptomycin, and 400 Î¼g/ml G418 as previously described (Pauwels et al., Biochem. Pharmacol. 42: 1683-1689, 1991). The cells were scraped from the 150x25 mm plates and centrifuged at 500xg for 5 minutes. The pellet was homogenized in 50 mM Tris-HCl, pH 7.7, with a Polytron, centrifuged at 27,000xg, and resuspended in the same buffer. The latter process was repeated, and the pellet was resuspended in 25 mM Tris-HCl containing 120 mM NaCl, 5.4 mM KCl, 1.8 mM CaCl2, 0.8 mM MgCl2, and 5 mM glucose, pH 7.4. The binding assays contained 0.3 nM [3H]CGP-12177 in a volume of 1.0 ml. Nonspecific binding was determined by 1 uM propranolol.
Measurement: Kd = 10233 nM (pChEMBL 4.989999771118164)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-APPDUMDISA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-XIKOKIGWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 4.093 nM (pChEMBL 8.390000343322754)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-SGTLLEGYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-KZULUSFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-KPZWWZAWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): C[C@H](Cc1cccc2ccccc12)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-SZNDQCEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta2-AR Binding Assay: HEK 293 cells stability transfected with cDNA encoding human beta2-AR (provided by Dr. Brian Kobilka, Stanford Medical Center, Palo Alto, Calif.) were grown in Dulbecco's Modified Eagle Medium (DMEM) containing 10% fetal bovine serum (FBS), 0.05% penicillin-streptomycin, and 400 Î¼g/ml G418 as previously described (Pauwels et al., Biochem. Pharmacol. 42: 1683-1689, 1991). The cells were scraped from the 150x25 mm plates and centrifuged at 500xg for 5 minutes. The pellet was homogenized in 50 mM Tris-HCl, pH 7.7, with a Polytron, centrifuged at 27,000xg, and resuspended in the same buffer. The latter process was repeated, and the pellet was resuspended in 25 mM Tris-HCl containing 120 mM NaCl, 5.4 mM KCl, 1.8 mM CaCl2, 0.8 mM MgCl2, and 5 mM glucose, pH 7.4. The binding assays contained 0.3 nM [3H]CGP-12177 in a volume of 1.0 ml. Nonspecific binding was determined by 1 uM propranolol.
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@@H](Cc1cccc2ccccc12)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-QKKBWIMNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells assessed as stimulation of cAMP accumulation by protein kinase binding assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIKey: KZTSLHQKWLYYAC-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by colorimetric assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.51, ALogP 4.77, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): CCCCCCC/C=C/C=C/C(=O)NCC(C)C
InChIKey: BBRMJCAPNGJKEM-AQASXUMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in HEK293-EBNA cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 251.41, ALogP 4.23, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BGGTUZUVWQJOOJ-CKWXOEDFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1136.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HTNOITRQNGWBCW-CYLPJFJESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1192.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TWBCIHKYFTWYCV-WXYSSXJFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1210.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PWPFRWYBVBHLLB-HBTMXKHJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 1226.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HZMLMXFDGHXQOO-CYLPJFJESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 1192.27
Compound (SMILES): CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ANWNICGWIMZWIK-UPKFDLETSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1206.3
Compound (SMILES): O=C1CCN([C@@H]2CCCC[C@H]2OCCc2cccc3ccccc23)C1
InChIKey: OCJAMRRVVABJIC-FGZHOGPDSA-N
Target: A-type voltage-gated potassium channel KCND2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63881
Assay: Inhibition of rat potassium channel Kv4.2 by patch-clamp method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.46, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1
InChIKey: OAAPAFSEMHJNTF-BJMVGYQFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILQNJTWDEDHFTC-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.76, ALogP 2.12, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: GBRVPIBAPYVZMY-YDPTYEFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 627.79, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(O)ccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VSPCTLNQMKBUFW-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 629.76, ALogP 1.82, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(C)c1
InChIKey: NHSNBLRALWOIIA-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.81, ALogP 2.74, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1
InChIKey: XYBSIYMGXVUVGY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.8, ALogP 6.53, HBA 1, HBD 0, PSA 9.23, QED 0.47
Compound (SMILES): Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1
InChIKey: WHPVYXDFIXRKLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 564.69, ALogP 7.29, HBA 1, HBD 0, PSA 9.23, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C(C)=C/c4ccccc4)CC3)C1CN2
InChIKey: JODRRUQCPGURFJ-CPNJWEJPSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rawolscine from human cloned adrenergic alpha-2B receptor transfected in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 462.59, ALogP 3.57, HBA 7, HBD 1, PSA 58.56, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C/c4ccc(F)cc4)CC3)C1CO2
InChIKey: CVKQUGPVDVFRAT-ONEGZZNKSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rawolscine from human cloned adrenergic alpha-2B receptor transfected in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: GFNANZIMVAIWHM-OBYCQNJPSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
Compound (SMILES): CCC(C)c1ccccc1OC(=O)NC
InChIKey: DIRFUJHNVNOBMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Laodelphax striatella
UniProt: K4JQ36
Assay: Inhibition of acetylcholinesterase in susceptible Laodelphax striatella (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 207.27, ALogP 2.92, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
InChIKey: FHIVAFMUCKRCQO-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.35, ALogP 3.58, HBA 6, HBD 0, PSA 53.47, QED 0.72
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
InChIKey: KEJORAMIZFOODM-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 305.72, ALogP 1.42, HBA 4, HBD 1, PSA 84.64, QED 0.8
Compound (SMILES): CC[C@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: GHMFVPOVQMEIHB-CORIIIEPSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Binding affinity to SHBG
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.79, ALogP 2.67, HBA 3, HBD 1, PSA 67.57, QED 0.91
Compound (SMILES): O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NO
InChIKey: IWVHUWLHOSWBHO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 323.44, ALogP 2.32, HBA 3, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): CNCc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: CYFNXPSIQONWKY-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.81, ALogP 5.34, HBA 6, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 19011.5 nM (pChEMBL 4.71999979019165)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1O)c1ccccc1O
InChIKey: UGFGDRANRAQQKT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.24, ALogP 2.35, HBA 3, HBD 3, PSA 69.56, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Br)c1O
InChIKey: XVZSXNULHSIRCQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human AKR1C1 Leu308Ala mutant dehydrogenase activity by fluorometric assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 293.12, ALogP 3.52, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)oc2ccccc12
InChIKey: LSTAHPMLLDYWKN-ZHACJKMWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.28, ALogP 3.96, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.22, ALogP 0.73, HBA 3, HBD 2, PSA 49.69, QED 0.72
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: DUHBVFMCIJLUJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated intracellular 45Ca2+ influx by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.58, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-DIFFPNOSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-GTNSWQLSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonist activity beta2-adrenergic receptor in rat ventricular myocytes assessed as cell contraction following electrical stimulation by optical edge tracking method using photodiode array
Measurement: EC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-PIGZYNQJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitogenesis, HEK-beta2-AR, 1321N1 or U87MG cells were seeded in a 96-well plate at approximately 5,000 cells/well. After 48 hours, the wells were rinsed twice and the medium was replaced with fresh medium containing 10 uL of drug in sterile water. After another 24 hours of incubation at 37° C., 0.25 uCi of [3H]-thymidine was added to each well. The cells were incubated for an additional 2 hours at 37° C., at which point 10 uL of 10x trypsin was added, and the resuspended cells were harvested using a Tomtec 96 harvester through glass fiber filters.
Measurement: IC50 = 6.74 nM (pChEMBL 8.170000076293945)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-APPDUMDISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-XIKOKIGWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-SGTLLEGYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-KZULUSFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitogenesis, HEK-beta2-AR, 1321N1 or U87MG cells were seeded in a 96-well plate at approximately 5,000 cells/well. After 48 hours, the wells were rinsed twice and the medium was replaced with fresh medium containing 10 uL of drug in sterile water. After another 24 hours of incubation at 37° C., 0.25 uCi of [3H]-thymidine was added to each well. The cells were incubated for an additional 2 hours at 37° C., at which point 10 uL of 10x trypsin was added, and the resuspended cells were harvested using a Tomtec 96 harvester through glass fiber filters.
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-KPZWWZAWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitogenesis, HEK-beta2-AR, 1321N1 or U87MG cells were seeded in a 96-well plate at approximately 5,000 cells/well. After 48 hours, the wells were rinsed twice and the medium was replaced with fresh medium containing 10 uL of drug in sterile water. After another 24 hours of incubation at 37° C., 0.25 uCi of [3H]-thymidine was added to each well. The cells were incubated for an additional 2 hours at 37° C., at which point 10 uL of 10x trypsin was added, and the resuspended cells were harvested using a Tomtec 96 harvester through glass fiber filters.
Measurement: IC50 = 337.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): C[C@H](Cc1cccc2ccccc12)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-SZNDQCEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitogenesis, HEK-beta2-AR, 1321N1 or U87MG cells were seeded in a 96-well plate at approximately 5,000 cells/well. After 48 hours, the wells were rinsed twice and the medium was replaced with fresh medium containing 10 uL of drug in sterile water. After another 24 hours of incubation at 37° C., 0.25 uCi of [3H]-thymidine was added to each well. The cells were incubated for an additional 2 hours at 37° C., at which point 10 uL of 10x trypsin was added, and the resuspended cells were harvested using a Tomtec 96 harvester through glass fiber filters.
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@@H](Cc1cccc2ccccc12)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-QKKBWIMNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonist activity beta2-adrenergic receptor in rat ventricular myocytes assessed as cell contraction following electrical stimulation by optical edge tracking method using photodiode array
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIKey: KZTSLHQKWLYYAC-GOSISDBHSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 368.51, ALogP 4.77, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): CCCCCCC/C=C/C=C/C(=O)NCC(C)C
InChIKey: BBRMJCAPNGJKEM-AQASXUMVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 251.41, ALogP 4.23, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BGGTUZUVWQJOOJ-CKWXOEDFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1136.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HTNOITRQNGWBCW-CYLPJFJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HN9.10 cells assessed by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1192.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TWBCIHKYFTWYCV-WXYSSXJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HN9.10 cells assessed by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1210.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PWPFRWYBVBHLLB-HBTMXKHJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HN9.10 cells assessed by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1226.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HZMLMXFDGHXQOO-CYLPJFJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HN9.10 cells assessed by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1192.27
Compound (SMILES): CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ANWNICGWIMZWIK-UPKFDLETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HN9.10 cells assessed by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1206.3
Compound (SMILES): O=C1CCN([C@@H]2CCCC[C@H]2OCCc2cccc3ccccc23)C1
InChIKey: OCJAMRRVVABJIC-FGZHOGPDSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15387
Assay: Inhibition of rat potassium channel Kv2.1 by patch-clamp method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.46, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1
InChIKey: OAAPAFSEMHJNTF-BJMVGYQFSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1
InChIKey: WHPVYXDFIXRKLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 564.69, ALogP 7.29, HBA 1, HBD 0, PSA 9.23, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C(C)=C/c4ccccc4)CC3)C1CN2
InChIKey: JODRRUQCPGURFJ-CPNJWEJPSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rawolscine from human cloned adrenergic Alpha-2C receptor transfected in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 462.59, ALogP 3.57, HBA 7, HBD 1, PSA 58.56, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C/c4ccc(F)cc4)CC3)C1CO2
InChIKey: CVKQUGPVDVFRAT-ONEGZZNKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rawolscine from human cloned adrenergic Alpha-2C receptor transfected in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: GFNANZIMVAIWHM-OBYCQNJPSA-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 Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
Compound (SMILES): CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
InChIKey: FHIVAFMUCKRCQO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 304.35, ALogP 3.58, HBA 6, HBD 0, PSA 53.47, QED 0.72
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
InChIKey: KEJORAMIZFOODM-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.72, ALogP 1.42, HBA 4, HBD 1, PSA 84.64, QED 0.8
Compound (SMILES): CC[C@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: GHMFVPOVQMEIHB-CORIIIEPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.79, ALogP 2.67, HBA 3, HBD 1, PSA 67.57, QED 0.91
Compound (SMILES): O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NO
InChIKey: IWVHUWLHOSWBHO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.44, ALogP 2.32, HBA 3, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): CNCc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: CYFNXPSIQONWKY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.81, ALogP 5.34, HBA 6, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1O)c1ccccc1O
InChIKey: UGFGDRANRAQQKT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.24, ALogP 2.35, HBA 3, HBD 3, PSA 69.56, QED 0.69
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)oc2ccccc12
InChIKey: LSTAHPMLLDYWKN-ZHACJKMWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.28, ALogP 3.96, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.22, ALogP 0.73, HBA 3, HBD 2, PSA 49.69, QED 0.72
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: DUHBVFMCIJLUJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.58, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of bovine arterial Phosphodiesterase 3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-DIFFPNOSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta2-AR Binding Assay: HEK 293 cells stability transfected with cDNA encoding human beta2-AR (provided by Dr. Brian Kobilka, Stanford Medical Center, Palo Alto, Calif.) were grown in Dulbecco's Modified Eagle Medium (DMEM) containing 10% fetal bovine serum (FBS), 0.05% penicillin-streptomycin, and 400 Î¼g/ml G418 as previously described (Pauwels et al., Biochem. Pharmacol. 42: 1683-1689, 1991). The cells were scraped from the 150x25 mm plates and centrifuged at 500xg for 5 minutes. The pellet was homogenized in 50 mM Tris-HCl, pH 7.7, with a Polytron, centrifuged at 27,000xg, and resuspended in the same buffer. The latter process was repeated, and the pellet was resuspended in 25 mM Tris-HCl containing 120 mM NaCl, 5.4 mM KCl, 1.8 mM CaCl2, 0.8 mM MgCl2, and 5 mM glucose, pH 7.4. The binding assays contained 0.3 nM [3H]CGP-12177 in a volume of 1.0 ml. Nonspecific binding was determined by 1 uM propranolol.
Measurement: Kd = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-GTNSWQLSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 183.23 nM (pChEMBL 6.739999771118164)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-APPDUMDISA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-XIKOKIGWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta2-AR Binding Assay: HEK 293 cells stability transfected with cDNA encoding human beta2-AR (provided by Dr. Brian Kobilka, Stanford Medical Center, Palo Alto, Calif.) were grown in Dulbecco's Modified Eagle Medium (DMEM) containing 10% fetal bovine serum (FBS), 0.05% penicillin-streptomycin, and 400 Î¼g/ml G418 as previously described (Pauwels et al., Biochem. Pharmacol. 42: 1683-1689, 1991). The cells were scraped from the 150x25 mm plates and centrifuged at 500xg for 5 minutes. The pellet was homogenized in 50 mM Tris-HCl, pH 7.7, with a Polytron, centrifuged at 27,000xg, and resuspended in the same buffer. The latter process was repeated, and the pellet was resuspended in 25 mM Tris-HCl containing 120 mM NaCl, 5.4 mM KCl, 1.8 mM CaCl2, 0.8 mM MgCl2, and 5 mM glucose, pH 7.4. The binding assays contained 0.3 nM [3H]CGP-12177 in a volume of 1.0 ml. Nonspecific binding was determined by 1 uM propranolol.
Measurement: Kd = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63