lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(=O)NCc1ccc(/C=C2/N=C(C)C(C(=O)OCC)=C2O)o1
InChIKey: BHWRBVJOQKBGEP-MDWZMJQESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.37, ALogP 1.65, HBA 8, HBD 2, PSA 127.43, QED 0.57
Compound (SMILES): CC(CN(C)C)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: IODANOYNIPFWFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Serine/threonine kinase Cdc2 (Cdc2)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.83, ALogP 2.97, HBA 6, HBD 2, PSA 103.17, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)C1OC1C(=O)O)C(=O)NCCCCNC(=N)N
InChIKey: LTLYEAJONXGNFG-WHXUTIOJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.41, ALogP -1.25, HBA 5, HBD 6, PSA 169.93, QED 0.12
Compound (SMILES): COc1ccccc1Oc1coc2cc(O)ccc2c1=O
InChIKey: CZACKYMYCASXIR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.27, ALogP 3.3, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: FQRVOFIZNRSQSH-PMERELPUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP3 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 588.73, ALogP 7.69, HBA 5, HBD 1, PSA 89.27, QED 0.19
Compound (SMILES): O=C(NCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: XELMXWWFZOQXPP-BDYUSTAISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 556.62, ALogP 3.79, HBA 5, HBD 5, PSA 149.62, QED 0.16
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism in muscarinic M3 receptor in guinea pig left atria
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
InChIKey: RMCSKUADBRROSI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human alpha-1B adrenergic receptor 
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): O=C(OCC#CCN1CC2CC2C1)C(O)(c1ccccc1)C1CCCC1
InChIKey: PRTRYQFFLDMTMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 353.46, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: RKKOVPYSRPVXQY-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 3 expressed in Sf9 cells
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 268.23, ALogP -0.99, HBA 9, HBD 3, PSA 153.18, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UNXFCHHFXJFRRB-ABRXVHCYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human Melanocortin-3 receptor as peptide required for 50% maximal cAMP release
Measurement: EC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1175.37
Compound (SMILES): O=C(NOCc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: ZCWNNMZVVGSKSY-PMERELPUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP3 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 540.66, ALogP 8.3, HBA 4, HBD 1, PSA 64.36, QED 0.19
Compound (SMILES): CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1
InChIKey: PCXWBHWJIHAPAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Serine/threonine-protein kinase Chk2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.8, ALogP 3.06, HBA 6, HBD 2, PSA 109.16, QED 0.83
Compound (SMILES): CN1CCN(c2cc3c(cc2Cl)CCN3C(=O)Nc2ccc(-c3ccncc3)c3ccccc23)CC1
InChIKey: DAPBIPAGJXKFCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.03, ALogP 5.9, HBA 4, HBD 1, PSA 51.71, QED 0.38
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LSQXZIUREIDSHZ-ZJZGAYNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenate by scintillation counting analysis
Measurement: Ki = 36.39 nM (pChEMBL 7.440000057220459)
Descriptors: MW 521.62, ALogP 0.46, HBA 6, HBD 4, PSA 159.06, QED 0.38
Compound (SMILES): CCCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: SFPCQXPSZCJTFF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity for kainate Glutamate receptor GluR5 expressed in Sf9 cells
Measurement: Ki = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 282.26, ALogP -0.6, HBA 9, HBD 3, PSA 153.18, QED 0.63
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: DWDPBNBMFRTKEL-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of quinpirole stimulation of mitogenesis at human dopamine D2 receptors expressed in Chinese hamster ovary cells
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 449.34, ALogP 4.01, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): C[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-QNDZYWSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Evaluation of the functional effect on cAMP responses in RGT cells expressing human mGlu2 receptor
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2csc(C)c2C(=O)O)cc1
InChIKey: GGJKFCGFPZUTGH-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.38, ALogP 2.86, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)NC1CCCCC1
InChIKey: WPLYTRWMCWBZEN-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 218.3, ALogP 3.14, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Compound was measured for inhibition of collagenolytic of human Cathepsin L
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): C[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-DJBRRKJBSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CN1C(=O)CC[C@@H]1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-SECBINFHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): O=C(O)CCSc1nc2ccccc2s1
InChIKey: DXSBAOMLHPFLMW-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.32, ALogP 2.86, HBA 4, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): COc1ccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: KQBYIQCEQDXZFW-NSCUHMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of quinpirole stimulation of mitogenesis at human dopamine D2 receptors expressed in Chinese hamster ovary cells
Measurement: EC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 434.37, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCC4CCCO4)c(C(C)C)c23)c(F)cc1F
InChIKey: XYGDYCMPYIUPHS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition against human HER2 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.49, ALogP 3.89, HBA 9, HBD 3, PSA 128.11, QED 0.39
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: DSBPVMDUESDKNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (HER-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.41, ALogP 3.52, HBA 9, HBD 2, PSA 119.47, QED 0.43
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: NHVNXKFIZYSCEB-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y mutant
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.17, ALogP -1.16, HBA 11, HBD 6, PSA 244.14, QED 0.24
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Oc1cccc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: VHWBXEUHUQDHDH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 32560 nM (pChEMBL 4.489999771118164)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human alpha DNA polymerase (95 uL) activity in a solution containg 6.4 mM HEPES (pH 7.5) upon incubation for 12 minutes at 26 degrees C with the compound dissolved in DMSO
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)S(C)(=O)=O)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: FAYFMVHYNQOQRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (HER-1)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 557.49, ALogP 3.31, HBA 11, HBD 2, PSA 153.61, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCS(C)(=O)=O)c(C(C)C)c23)c(F)cc1F
InChIKey: ITQSJZWWFWDOKJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 540.55, ALogP 3.15, HBA 10, HBD 3, PSA 153.02, QED 0.26
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: BPXQYAXTDCQZHB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (HER-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.39, ALogP 4.15, HBA 9, HBD 2, PSA 119.47, QED 0.3
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human adrenergic alpha 2C4 receptor expressed in mouse LTK- cells
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: YUWGYIKUNIEZHJ-RMKNXTFCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.31, ALogP 3.11, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: OAKPWEUQDVLTCN-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 475.18, ALogP 0.43, HBA 12, HBD 5, PSA 238.67, QED 0.33
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: HEXTXRMVMKIBQR-RZPFDVGOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of C-C chemokine receptor type 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 505.64, ALogP 4.65, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C
InChIKey: ZGMMCFCEPYTSLI-LICLKQGHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.43, ALogP 2.64, HBA 7, HBD 3, PSA 130.23, QED 0.5
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-MQSINFNDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-SHZHJNINSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: NONWUVBJQKYHHO-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of PGD2-induced inositol phosphate formation at human Prostaglandin D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 2.7, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-MQSINFNDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-SHZHJNINSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1ccco1
InChIKey: CASUHSYWKAPYDI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.44, ALogP 0.74, HBA 6, HBD 4, PSA 142.68, QED 0.38
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccc3n2CCC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: XKWVLGMVINJGLP-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of PGD2-induced inositol phosphate formation at human Prostaglandin D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.5, ALogP 3.43, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MQSINFNDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: FZQBZRYTXUBBLO-AXYPVASZSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26769
Assay: Inhibition of adenylyl cyclase activity in rat cortical membranes
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 497.29, ALogP 1.04, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-SHZHJNINSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCOC(=O)C(=O)NCc1ccc(/C=C2/N=C(C)C(C(=O)OCC)=C2O)o1
InChIKey: BHWRBVJOQKBGEP-MDWZMJQESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.37, ALogP 1.65, HBA 8, HBD 2, PSA 127.43, QED 0.57
Compound (SMILES): CC(CN(C)C)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: IODANOYNIPFWFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Extracellular signal-regulated kinase 2 (ERK2)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.83, ALogP 2.97, HBA 6, HBD 2, PSA 103.17, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)C1OC1C(=O)O)C(=O)NCCCCNC(=N)N
InChIKey: LTLYEAJONXGNFG-WHXUTIOJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 18492.7 nM (pChEMBL 4.730000019073486)
Descriptors: MW 357.41, ALogP -1.25, HBA 5, HBD 6, PSA 169.93, QED 0.12
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: FQRVOFIZNRSQSH-PMERELPUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP4 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 588.73, ALogP 7.69, HBA 5, HBD 1, PSA 89.27, QED 0.19
Compound (SMILES): O=C(NCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: XELMXWWFZOQXPP-BDYUSTAISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP4 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 556.62, ALogP 3.79, HBA 5, HBD 5, PSA 149.62, QED 0.16
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
InChIKey: RMCSKUADBRROSI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human beta-2 adrenergic receptor 
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): O=C(OCC#CCN1CC2CC2C1)C(O)(c1ccccc1)C1CCCC1
InChIKey: PRTRYQFFLDMTMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 353.46, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: RKKOVPYSRPVXQY-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from rat recombinant GluR1 expressed in Sf9 cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 268.23, ALogP -0.99, HBA 9, HBD 3, PSA 153.18, QED 0.62
Compound (SMILES): O=C(NOCc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: ZCWNNMZVVGSKSY-PMERELPUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP4 receptor
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 540.66, ALogP 8.3, HBA 4, HBD 1, PSA 64.36, QED 0.19
Compound (SMILES): CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1
InChIKey: PCXWBHWJIHAPAY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Protein kinase B, alpha (Akt1)
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 373.8, ALogP 3.06, HBA 6, HBD 2, PSA 109.16, QED 0.83
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LSQXZIUREIDSHZ-ZJZGAYNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 521.62, ALogP 0.46, HBA 6, HBD 4, PSA 159.06, QED 0.38
Compound (SMILES): CCCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: SFPCQXPSZCJTFF-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from rat recombinant GluR1 expressed in Sf9 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 282.26, ALogP -0.6, HBA 9, HBD 3, PSA 153.18, QED 0.63
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: DWDPBNBMFRTKEL-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of quinpirole stimulation of mitogenesis at human dopamine D3 receptors expressed in Chinese hamster ovary cells
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 449.34, ALogP 4.01, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): C[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-QNDZYWSYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Evaluation of the functional effect on cAMP responses in RGT cells expressing human mGlu3 receptor
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2csc(C)c2C(=O)O)cc1
InChIKey: GGJKFCGFPZUTGH-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3935 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.38, ALogP 2.86, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): C[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-DJBRRKJBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CN1C(=O)CC[C@@H]1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-SECBINFHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): O=C(O)CCSc1nc2ccccc2s1
InChIKey: DXSBAOMLHPFLMW-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.32, ALogP 2.86, HBA 4, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): COc1ccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: KQBYIQCEQDXZFW-NSCUHMNNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of quinpirole stimulation of mitogenesis at human dopamine D3 receptors expressed in Chinese hamster ovary cells
Measurement: EC50 = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 434.37, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCC4CCCO4)c(C(C)C)c23)c(F)cc1F
InChIKey: XYGDYCMPYIUPHS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human platelet-derived growth factor receptor beta
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 504.49, ALogP 3.89, HBA 9, HBD 3, PSA 128.11, QED 0.39
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: DSBPVMDUESDKNK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition against human HER2 kinase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.41, ALogP 3.52, HBA 9, HBD 2, PSA 119.47, QED 0.43
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: NHVNXKFIZYSCEB-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y/M184V mutant
Measurement: Kd = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.17, ALogP -1.16, HBA 11, HBD 6, PSA 244.14, QED 0.24
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Oc1cccc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: VHWBXEUHUQDHDH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09252
Assay: Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)S(C)(=O)=O)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: FAYFMVHYNQOQRQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition against human HER2 kinase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 557.49, ALogP 3.31, HBA 11, HBD 2, PSA 153.61, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCS(C)(=O)=O)c(C(C)C)c23)c(F)cc1F
InChIKey: ITQSJZWWFWDOKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (HER-1)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 540.55, ALogP 3.15, HBA 10, HBD 3, PSA 153.02, QED 0.26
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: BPXQYAXTDCQZHB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition against human HER2 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.39, ALogP 4.15, HBA 9, HBD 2, PSA 119.47, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: YUWGYIKUNIEZHJ-RMKNXTFCSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.31, ALogP 3.11, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: OAKPWEUQDVLTCN-NKWVEPMBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta using 5-end radiolabeled 24nt to 48nt DNA as primer template after 5 mins in presence of dCTP/dGTP/dTTP/dATP by PAGE analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 475.18, ALogP 0.43, HBA 12, HBD 5, PSA 238.67, QED 0.33
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: HEXTXRMVMKIBQR-RZPFDVGOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of C-C chemokine receptor type 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 505.64, ALogP 4.65, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C
InChIKey: ZGMMCFCEPYTSLI-LICLKQGHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.43, ALogP 2.64, HBA 7, HBD 3, PSA 130.23, QED 0.5
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-MQSINFNDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to rat Norepinephrine transporter
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-SHZHJNINSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-MQSINFNDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-SHZHJNINSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1ccco1
InChIKey: CASUHSYWKAPYDI-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 438.44, ALogP 0.74, HBA 6, HBD 4, PSA 142.68, QED 0.38
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MQSINFNDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor
Measurement: Ki < 0.42 nM (pChEMBL 9.376999855041504)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: FZQBZRYTXUBBLO-AXYPVASZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.29, ALogP 1.04, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-SHZHJNINSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to rat Norepinephrine transporter
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCOC(=O)C(=O)NCc1ccc(/C=C2/N=C(C)C(C(=O)OCC)=C2O)o1
InChIKey: BHWRBVJOQKBGEP-MDWZMJQESA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.37, ALogP 1.65, HBA 8, HBD 2, PSA 127.43, QED 0.57
Compound (SMILES): CC(CN(C)C)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: IODANOYNIPFWFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of Serum/glucocorticoid regulated kinase (SGK)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.83, ALogP 2.97, HBA 6, HBD 2, PSA 103.17, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)C1OC1C(=O)O)C(=O)NCCCCNC(=N)N
InChIKey: LTLYEAJONXGNFG-WHXUTIOJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by gelatin zymographic analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 357.41, ALogP -1.25, HBA 5, HBD 6, PSA 169.93, QED 0.12
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: FQRVOFIZNRSQSH-PMERELPUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat prostanoid EP4 receptor
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 588.73, ALogP 7.69, HBA 5, HBD 1, PSA 89.27, QED 0.19
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
InChIKey: RMCSKUADBRROSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: RKKOVPYSRPVXQY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat recombinant GluR2 expressed in Sf9 cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 268.23, ALogP -0.99, HBA 9, HBD 3, PSA 153.18, QED 0.62
Compound (SMILES): CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1
InChIKey: PCXWBHWJIHAPAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Serine/threonine kinase Cdc2 (Cdc2)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.8, ALogP 3.06, HBA 6, HBD 2, PSA 109.16, QED 0.83
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LSQXZIUREIDSHZ-ZJZGAYNASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenate by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 521.62, ALogP 0.46, HBA 6, HBD 4, PSA 159.06, QED 0.38
Compound (SMILES): CCCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: SFPCQXPSZCJTFF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat recombinant GluR2 expressed in Sf9 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 282.26, ALogP -0.6, HBA 9, HBD 3, PSA 153.18, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-QNDZYWSYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): O=C(O)CCSc1nc2ccccc2s1
InChIKey: DXSBAOMLHPFLMW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 239.32, ALogP 2.86, HBA 4, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCC4CCCO4)c(C(C)C)c23)c(F)cc1F
InChIKey: XYGDYCMPYIUPHS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human insulin-like growth factor I receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 504.49, ALogP 3.89, HBA 9, HBD 3, PSA 128.11, QED 0.39
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: DSBPVMDUESDKNK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human platelet-derived growth factor receptor beta
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 443.41, ALogP 3.52, HBA 9, HBD 2, PSA 119.47, QED 0.43
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: NHVNXKFIZYSCEB-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.17, ALogP -1.16, HBA 11, HBD 6, PSA 244.14, QED 0.24
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Oc1cccc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: VHWBXEUHUQDHDH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 assessed as conversion of [3H]estrone to [3H]17beta-estradiol
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67