lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Inhibition of human cathepsin L.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
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 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): CN1C(=O)CC[C@@H]1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-SECBINFHSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50 > 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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 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): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ACKJXXOVSOCBPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 578.81, ALogP 6.51, HBA 6, HBD 2, PSA 73.39, QED 0.2
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UHTBTQXKSDOFPM-KHMBKLQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against Potassium channel HERG was determined
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 394.45, ALogP 2.53, HBA 5, HBD 2, PSA 100.79, QED 0.69
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)c(C)c1)N2
InChIKey: MMLRFWSQUZRITP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral cortex
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(CCCCC(=O)NNC(=O)COc1ccccc1)NNC(=O)COc1ccccc1
InChIKey: JRJOEGZZOWPWDI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.47, ALogP 1, HBA 6, HBD 4, PSA 134.86, QED 0.3
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: NDSRVEVPEHGDQY-FWIHLOJWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.38, ALogP 1.54, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCC4CCCO4)c(C(C)C)c23)c(F)cc1F
InChIKey: XYGDYCMPYIUPHS-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 = 46 nM (pChEMBL 7.340000152587891)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 wild type HIV1 LAI reverse transcriptase
Measurement: Kd = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 482.17, ALogP -1.16, HBA 11, HBD 6, PSA 244.14, QED 0.24
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral cortex
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCCC(C)(C(=O)OC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(OC(C)=O)ccc5CC[C@@H]34)[C@@H]1CC2
InChIKey: OUJQRQRBNRGQTC-PWAHEJKMSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration against liver X receptor-alpha in HEK293 cell transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 614.78, ALogP 7.33, HBA 7, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4ncc(C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: STINDBVFOPRZHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration against human cytochrome P450 3A4
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 442.43, ALogP 4.13, HBA 8, HBD 2, PSA 106.58, QED 0.43
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
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), Herpes simplex virus (type 1 / strain 17)
UniProt: P04293
Assay: Inhibition of herpes simplex virus type 1 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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cccc(F)c1)N2
InChIKey: CKYDEMLAGYDNBA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral cortex
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)c(F)c1)N2
InChIKey: KULAZXNGMPXIEL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral cortex
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 281.3, ALogP 2.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3noc(O)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JBKHAQYLKBWMEJ-KHMBKLQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against Potassium channel HERG was determined
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.45, ALogP 3.11, HBA 6, HBD 2, PSA 105.48, QED 0.67
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 (VEGFR-2)
Measurement: IC50 = 0.062 nM (pChEMBL 10.210000038146973)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 (Flk-1)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 479.39, ALogP 4.15, HBA 9, HBD 2, PSA 119.47, QED 0.3
Compound (SMILES): CC1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: ASTLYMNMTDERKI-IMUKZWIGSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration against liver X receptor-alpha in HEK293 cell transactivation assay
Measurement: EC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 529.72, ALogP 6.46, HBA 4, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: KKBPPVVSQKSKNV-AREMUKBSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125]NDP-MSH from human MC5 receptor expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 588.61, ALogP 4.11, HBA 6, HBD 3, PSA 90.7, QED 0.28
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: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.31, ALogP 3.11, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CSc1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: GYHZBYPKMNZJKG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 324.41, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VSZMAQGFUVAACQ-KHMBKLQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against Potassium channel HERG was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.42, ALogP 3.05, HBA 3, HBD 2, PSA 83.63, QED 0.85
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: Inhibition of HIV1 reverse transcriptase by steady state nucleotide incorporation assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of calcium mobilization in human eosinophils
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 505.64, ALogP 4.65, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]DPCPX as radioligand
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.6
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor
Measurement: Ki > 5454 nM (pChEMBL 5.263000011444092)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of U-46,619-induced inositol phosphate accumulation at human Thromboxane A2 receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.45, ALogP 2.7, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)cc(C(=O)O)c1
InChIKey: ZACJTYZXZNARNY-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 471.45, ALogP 3.4, HBA 7, HBD 4, PSA 175.94, QED 0.27
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-MQSINFNDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of U-46,619-induced inositol phosphate accumulation at human Thromboxane A2 receptor
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 497.29, ALogP 1.04, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ROOPIYUBEIWTAP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 613.76, ALogP 6.97, HBA 7, HBD 2, PSA 114.91, QED 0.16
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-SHZHJNINSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor
Measurement: Ki > 5454 nM (pChEMBL 5.263000011444092)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O
InChIKey: FOSVMOOLLRITGF-LZYBPNLTSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 300.32, ALogP 1.77, HBA 5, HBD 3, PSA 99.6, QED 0.58
Compound (SMILES): CCOC(=O)C(=O)NCc1ccc(/C=C2/N=C(C)C(C(=O)OCC)=C2O)o1
InChIKey: BHWRBVJOQKBGEP-MDWZMJQESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Protein kinase B, alpha (Akt1)
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 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 = 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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP2 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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP2 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): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: WJRHOGLBMOCHHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 3.48, HBA 4, HBD 1, PSA 76.37, QED 0.75
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: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=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: FEKXKTLLBDRSQH-XVRHLUALSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1338.55
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
InChIKey: RMCSKUADBRROSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human 5-hydroxytryptamine 7 receptor 
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
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 = 224 nM (pChEMBL 6.650000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 2 expressed in Sf9 cells
Measurement: Ki = 80.2 nM (pChEMBL 7.099999904632568)
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-VYZFECEFSA-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 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1175.37
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP2 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): CN1CCN(c2cc3c(cc2Cl)CCN3C(=O)Nc2ccc(-c3ccncc3)c3ccccc23)CC1
InChIKey: DAPBIPAGJXKFCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 4 expressed in Sf9 cells
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
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(O)cc1
InChIKey: HQPJIWFXJJJLTM-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D3 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 420.34, ALogP 3.81, HBA 4, HBD 2, PSA 55.81, QED 0.7
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
InChIKey: NGWSFRIPKNWYAO-SHTIJGAHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta 2c (unknown origin) after 1 hr by fluorescence based assay
Measurement: IC50 > 10.6 nM (pChEMBL 7.974999904632568)
Descriptors: MW 313.78, ALogP 1.13, HBA 4, HBD 2, PSA 75.63, QED 0.46
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: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D3 receptor
Measurement: IC50 = 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: Displacement of [3H]-341495 binding to membranes expressing recombinant human Metabotropic glutamate receptor 3
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
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), Homo sapiens
UniProt: P07099
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 = 1390 nM (pChEMBL 5.860000133514404)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 9280 nM (pChEMBL 5.03000020980835)
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: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
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: 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 = 31622.8 nM (pChEMBL 4.5)
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: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D3 receptor
Measurement: IC50 = 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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (HER-1)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 (Flk-1)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
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 M184V mutant
Measurement: Kd = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 482.17, ALogP -1.16, HBA 11, HBD 6, PSA 244.14, QED 0.24
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCCC(C)(C(=O)OC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(OC(C)=O)ccc5CC[C@@H]34)[C@@H]1CC2
InChIKey: OUJQRQRBNRGQTC-PWAHEJKMSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration against liver X receptor-beta in HEK293 cell transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 614.78, ALogP 7.33, HBA 7, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 183563.5 nM (pChEMBL 3.740000009536743)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
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 = 5800 nM (pChEMBL 5.239999771118164)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 (Flk-1)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 (Flk-1)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.39, ALogP 4.15, HBA 9, HBD 2, PSA 119.47, QED 0.3
Compound (SMILES): CC1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: ASTLYMNMTDERKI-IMUKZWIGSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration against liver X receptor-beta in HEK293 cell transactivation assay
Measurement: EC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 529.72, ALogP 6.46, HBA 4, HBD 3, PSA 86.63, QED 0.39
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: Inhibition of HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant by steady state nucleotide incorporation assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 505.64, ALogP 4.65, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.6
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 [3H]-PGD-2 binding to human Prostaglandin D2 receptor
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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 [3H]-PGD-2 binding to human Prostaglandin D2 receptor
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83