lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 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): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of Phosphodiesterase 5
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-APPDUMDISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, 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 human recombinant PTP1B after 30 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 368.51, ALogP 4.77, HBA 5, HBD 2, PSA 83.83, QED 0.23
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 100 nM (pChEMBL 7)
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), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1192.27
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C(C)=C/c4ccccc4)CC3)C1CN2
InChIKey: JODRRUQCPGURFJ-CPNJWEJPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human cloned 5HTT receptor transfected in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human cloned 5HTT receptor transfected in CHO cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
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), Locusta migratoria
UniProt: Q6V7U7
Assay: Binding affinity to Locusta migratoria ecdysone receptor (EcR)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 323.44, ALogP 2.32, HBA 3, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)oc2ccccc12
InChIKey: LSTAHPMLLDYWKN-ZHACJKMWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 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): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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-APPDUMDISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, 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 human recombinant PTP1B
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 368.51, ALogP 4.77, HBA 5, HBD 2, PSA 83.83, QED 0.23
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: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane by liquid scintillation counting
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1210.31
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1
InChIKey: OAAPAFSEMHJNTF-BJMVGYQFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
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), Anthonomus grandis
UniProt: Q4W6C8
Assay: Binding affinity to Anthonomus grandis ecdysone receptor (EcR)
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
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: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C12 cells assessed as transcriptional activation after 24 hrs by androgen-specific response element driven luciferase reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 323.44, ALogP 2.32, HBA 3, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)oc2ccccc12
InChIKey: LSTAHPMLLDYWKN-ZHACJKMWSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 77830 nM (pChEMBL 4.110000133514404)
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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 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): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
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-APPDUMDISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
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 cell membrane by liquid scintillation counting
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 1210.31
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
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), Leptinotarsa decemlineata
UniProt: Q4W6D0
Assay: Binding affinity to Leptinotarsa decemlineata EcR
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NO
InChIKey: IWVHUWLHOSWBHO-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.44, ALogP 2.32, HBA 3, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 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: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
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-APPDUMDISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
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 cell membrane by liquid scintillation counting
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 1210.31
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: 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
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: Binding affinity to Drosophila melanogaster EcR
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 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: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) 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): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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-APPDUMDISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
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), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1210.31
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
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), Lucilia cuprina
UniProt: Q962I5
Assay: Binding affinity to Lucilia cuprina EcR
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, 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): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
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-APPDUMDISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
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), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1210.31
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: 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 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
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), Aedes aegypti
UniProt: Q9GSG8
Assay: Binding affinity to Aedes aegypti EcR
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
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: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 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): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
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-APPDUMDISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
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 mouse HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1210.31
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: 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 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
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), Chironomus tentans
UniProt: P49882
Assay: Binding affinity to Chironomus tentans EcR
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) 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: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B 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): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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-APPDUMDISA-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 = 3372.87 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
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: 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 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
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), Plodia interpunctella
UniProt: Q6RVD3
Assay: Binding affinity to Plodia interpunctella (Indian meal moth ) EcR
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma expressed in 293H cells assessed as reduction in rosiglitazone-induced transcriptional response preincubated for 30 mins followed by rosiglitazone addition and measured after 16 hrs by reporter gene-based FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 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: 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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-APPDUMDISA-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 = 27542 nM (pChEMBL 4.559999942779541)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
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: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
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), Chilo suppressalis
UniProt: Q8MYA6
Assay: Binding affinity to Chilo suppressalis (rice stem borer) EcR
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer 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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C 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): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
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-APPDUMDISA-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 = 184.2 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@]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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
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), Heliothis virescens
UniProt: Q7SIF6
Assay: Binding affinity to Heliothis virescens (tobacco budworm) EcR
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR 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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
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), Choristoneura fumiferana
UniProt: O77240
Assay: Binding affinity to Choristoneura fumiferana EcR
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR 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: 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
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), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83