lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bim peptide from human Mcl1 by fluorescence polarization assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): O=c1ccc2ccc(O)cc2o1
InChIKey: ORHBXUUXSCNDEV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): O=C1C=C(c2ccccc2)c2ccccc2C1=O
InChIKey: YDYHFBSKZVOOSR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 234.25, ALogP 2.88, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: ZFDWAPWETDMDSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound is evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-8-OH- -DPAT in rat brain cortex
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.45, ALogP 1.52, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): COc1cccc2c1CC(NCCCCN1C(=O)c3ccccc3C1=O)CO2.O=C(O)C(=O)O
InChIKey: WJEQILZOFAFUAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.44, ALogP 2.66, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-CGUXNFSNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1381.61
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2[nH]1
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-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 189.17, ALogP 1.23, HBA 2, HBD 2, PSA 70.16, QED 0.71
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1cccc(I)c1)N2
InChIKey: GPTFOAJWBIXTMY-IWMBGFJWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(c2c[nH]c3ccc(O)cc23)CC1
InChIKey: QBRLVMQBZIFWTB-WEVVVXLNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards H121F receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 500.47, ALogP 6.36, HBA 3, HBD 3, PSA 68.36, QED 0.24
Compound (SMILES): O=C(O)c1cc(O)c2c(Cl)cc(Cl)cc2n1
InChIKey: BGKFPRIGXAVYNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.06, ALogP 2.95, HBA 3, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(C2C(=O)OC)N3C)cc1
InChIKey: UAMCGXVVAUEEEU-NUWOQIAWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to the dopamine (DA) transporter in rat
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 287.4, ALogP 2.99, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2ccccc2C1.O=C(O)C(=O)O
InChIKey: WFMGONLKKDNUJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.57, ALogP 4.19, HBA 4, HBD 0, PSA 49.85, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIKey: YYUAYBYLJSNDCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.34, ALogP 1.48, HBA 6, HBD 2, PSA 112.74, QED 0.86
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(F)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: PASICOFIPGOEJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.52, ALogP 4.06, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2Cc2ccccc2)c1
InChIKey: PTXZAYDCYHSSEH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 434.34, ALogP 5.49, HBA 2, HBD 4, PSA 85.89, QED 0.25
Compound (SMILES): CCCN(CCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: HPGJAAUNPHKECF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.5, ALogP 3.4, HBA 5, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2CCCc2ccccc2)c1
InChIKey: DACJTTSCMFHHNQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 462.39, ALogP 6.07, HBA 2, HBD 4, PSA 85.89, QED 0.21
Compound (SMILES): COc1cccc2c1CC(NCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2.O=C(O)C(=O)O
InChIKey: XIQZDSLXVKLGPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.52, ALogP 3.08, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: FNKVFLXYXZCKKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro agonist activity tested for transactivation in human PPAR delta-GAL4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 533.69, ALogP 7.5, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): Cc1cc(Cl)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: DJPZZIPELMVWNS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 299.76, ALogP 3.79, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): COc1ccc2ccc(=O)oc2c1CC=C(C)C
InChIKey: MBRLOUHOWLUMFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 244.29, ALogP 3.31, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: WCFOIHYQDZQELL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.34, ALogP 3.44, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZXZWQHMARLSKTR-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/PR/8/34 (N1) sialidases.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 327.38, ALogP -0.17, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): O=C(O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: OGIYHMVOMZTYCV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against Cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.28, ALogP 1.55, HBA 4, HBD 2, PSA 100.54, QED 0.84
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: AVAFSDMMBPCFKE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against Cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 4.18, HBA 5, HBD 1, PSA 89.54, QED 0.41
Compound (SMILES): CCCN(CCCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: KHNRCVHBFDIXCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.59, ALogP 3.39, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C subunit
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: IFTRHBWQNKERFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro agonist activity tested for transactivation in human PPAR delta-GAL4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): Cc1cc(-c2ccccc2)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ALBWLRSLXFJFTE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C
InChIKey: CUFQBQOBLVLKRF-RZDMPUFOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 575.73, ALogP 3.71, HBA 6, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1C
InChIKey: KFPCSSYOIZOXRC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro agonist activity tested for transactivation in human PPAR delta-GAL4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 491.61, ALogP 6.61, HBA 6, HBD 1, PSA 73.86, QED 0.3
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: VKFGNQCXLCROIA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 464.32, ALogP 4.88, HBA 3, HBD 5, PSA 123.19, QED 0.21
Compound (SMILES): Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2CCc2ccccc2)c1
InChIKey: RBTVVKRGZONLEY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 448.36, ALogP 5.68, HBA 2, HBD 4, PSA 85.89, QED 0.23
Compound (SMILES): Cc1ccc(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ZEJKPIWHZAIROY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 265.32, ALogP 3.13, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cc4nn[nH]n4)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: AKKWRLYFNUWVJB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 502.38, ALogP 4.28, HBA 5, HBD 5, PSA 140.35, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(-c4nn[nH]n4)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: CHAKXPPMMOYNDT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 488.35, ALogP 4.36, HBA 5, HBD 5, PSA 140.35, QED 0.18
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: RKCQYASPVGXAQL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro agonist activity tested for transactivation in human PPAR delta-GAL4 chimeric COS-1 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCOP(=O)(O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: ICGQEIJGXOAEKE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 544.34, ALogP 4.83, HBA 4, HBD 6, PSA 152.65, QED 0.11
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1Cl
InChIKey: JGKOULRFFRAIPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro agonist activity tested for transactivation in human PPAR delta-GAL4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1CCC
InChIKey: HWZLQPWBZNJEHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro agonist activity tested for transactivation in human PPAR delta-GAL4 chimeric COS-1 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 519.66, ALogP 7.26, HBA 6, HBD 1, PSA 73.86, QED 0.24
Compound (SMILES): CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: GBIOHEUFDWLGGW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro agonist activity tested for transactivation in human PPAR delta-GAL4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 553.68, ALogP 7.97, HBA 6, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): NNC(N)=O
InChIKey: DUIOPKIIICUYRZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 75.07, ALogP -1.47, HBA 2, HBD 3, PSA 81.14, QED 0.19
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBM7
Assay: Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: MSQFCWWHCMTEME-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 299.33, ALogP -0.95, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: QPJWMZVTNXFTKV-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was tested for its inhibitory activity against B/Lee/40 sialidases.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.37, ALogP -1.42, HBA 5, HBD 5, PSA 157.84, QED 0.29
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N
InChIKey: NKENBBIXEGPQLS-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A sialidase (neuraminidase)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.27, ALogP -3.1, HBA 7, HBD 6, PSA 162.34, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: MZIXKXKPGPURRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 491.61, ALogP 6.69, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: LOLZZGVVIXBCSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3ncnn3C)cc12
InChIKey: NOKSXBRHWWPFDZ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 1.99, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)OCCN1CCCC1
InChIKey: CYVORFBBJKNNDO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.2, ALogP 3.17, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O
InChIKey: RQPALADHFYHEHK-JKMUOGBPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 233.23, ALogP -0.76, HBA 7, HBD 3, PSA 110.08, QED 0.56
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-BULFRSBZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Tested for affinity against dopamine D1 receptor using [3H]SCH-23,390 in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): c1ccc(CSc2nc3ccccc3[nH]2)nc1
InChIKey: PLITYYGQMDTHMM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.32, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UGRNVLGKAGREKS-GCXDCGAKSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P03958
Assay: Compound was evaluated for competitive inhibition of adenosine deaminase and expressed as Ki
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP -1.32, HBA 8, HBD 4, PSA 130.31, QED 0.53
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: SYKYBMOFPMXDRQ-ZFDCCPEWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 358.37, ALogP -4.68, HBA 11, HBD 8, PSA 180.3, QED 0.24
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-CKBKHPSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: DUEPDEGQJUXNFY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.6, ALogP 4.2, HBA 5, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): C=C1CC[C@@H](Br)C(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: UHRXKJFPPKYYEC-MLGOLLRUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.17, ALogP 5.46, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
InChIKey: SFFMYDBKYYBJRY-HIFRSBDPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of [125I]L-692884 from purified Fibrinogen Receptor activated by coating onto yttrium silicate
Measurement: ED50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human opioid delta receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): C=C1CC[C@@H](Br)C(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: UHRXKJFPPKYYEC-BLLLJJGKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 418.17, ALogP 5.46, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: QLTIGDUKNMBVNZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.28, ALogP 5.25, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): C=C1CCCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1
InChIKey: RUBRWONSGNOQIS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 5424 nM (pChEMBL 5.269999980926514)
Descriptors: MW 271.36, ALogP 4.69, HBA 2, HBD 0, PSA 43.14, QED 0.59
Compound (SMILES): CCCN(CCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: SHGHGOQBPVDIOY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.57, ALogP 3.81, HBA 5, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): CCCN(CCCCN1CC2CCCC2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: PHCRDKPMQMCLER-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.56, ALogP 3.75, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): COc1cc(CC2C(C)(C)CC(C)=CC23CC3)c(OC(C)=O)cc1Br
InChIKey: PMLKFXMDGNDNEI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.35, ALogP 5.7, HBA 3, HBD 0, PSA 35.53, QED 0.37
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CCCN(CCCON1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: AHVSCLQWBPQCNA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.57, ALogP 3.74, HBA 6, HBD 0, PSA 68.31, QED 0.43
Compound (SMILES): C=C1CCCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-CYBMUJFWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): C=C1CCCC(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-ZDUSSCGKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 1766 nM (pChEMBL 5.75)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): C[C@H]1CN(C/C=C/c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-SRHFXGPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The compound was tested for antagonist activity by selective inhibition of [35S]GTP-gamma-S, binding in Guinea pig caudate stimulated by U69,593 to Opioid receptor kappa 1
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: SWJKQYBPSVCQOG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 393.32, ALogP 5.47, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VWEZMRRXAFMZHL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.58, ALogP 3.34, HBA 6, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): Cc1ccccc1/C=C/CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: FJFLDQXXCJUUBR-XECBNOGISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 335.49, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCN(CCCCNC(=O)c1ccccc1OC)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: OXMLZNXTECBAEA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.56, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): C=C1CCC[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: HXJXFIBSBUSEJX-DGCLKSJQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.25, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: PEGMMEYCSOZKIT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 384.44, ALogP 2.16, HBA 9, HBD 2, PSA 121.64, QED 0.66
Compound (SMILES): C=C1C=C(C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: IDYFIJMAKRNLNH-CZUORRHYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.29, ALogP 5.08, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@@H]1CCO
InChIKey: OPLOPFHUHFGKMJ-JXOMPUQVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity to guinea pig adenosine A1 receptor
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 375.47, ALogP 3.78, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)c1ccccc1F
InChIKey: BYGWCJMXSGBHQK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibitory concentration against FAP-1 pNPP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 345.33, ALogP 4.12, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): COC(=O)C1=C2C=CN(C)C=C2c2nc(-c3ccccc3)nn2C1
InChIKey: DBROFPXBIMMIMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against cyclic AMP production in rat Adenosine A2A receptor assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 320.35, ALogP 2.23, HBA 6, HBD 0, PSA 60.25, QED 0.79
Compound (SMILES): CCCN(CCCCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: WKFOBXXREXONNY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.61, ALogP 3.78, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21
InChIKey: KNAXWOBOCVVMST-UHFFFAOYSA-N
Target: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WIS7
Assay: Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer).
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 253.21, ALogP 2.64, HBA 4, HBD 0, PSA 77.28, QED 0.44
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against PTP1B using lck as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
InChIKey: CCHLMSUZHFPSFC-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.37, ALogP 4.5, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in Sprague-Dawley rat brain membrane after 2 hr by scintillation counting
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCN(CCCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: UDGRBTCTOGXRLF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.53, ALogP 3.79, HBA 5, HBD 0, PSA 59.08, QED 0.45
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-LMRVLLHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from monkey dopamine transporter
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DTWPVNTYGDBHCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.45, ALogP -0.05, HBA 5, HBD 3, PSA 149.42, QED 0.64
Compound (SMILES): O=C1C=C(Nc2ccccc2)c2ccccc2C1=O
InChIKey: NMSRYZBDOYDJBJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 249.27, ALogP 2.91, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1cc(NC(=O)CCC(=O)OC)ccc1-2
InChIKey: GKNYSTDFDJPKOW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against Cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.45, ALogP 2.52, HBA 8, HBD 2, PSA 144.94, QED 0.45
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibitory concentration against FAP-1 using lck-10mer as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1cc(-c2ccccc2)no1
InChIKey: ZGCYMNJHHKQEGA-SNIUIWFXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards Norepinephrine transporter was determined using NE[3H]Nisoxetine as radioligand
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): CCCN(CCCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: SUMVRWOWDKMTDD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.63, ALogP 4.59, HBA 5, HBD 0, PSA 59.08, QED 0.38
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-HUUIFEGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of stimulation of [35S]GTP-gamma-S, binding produced by the selective agonist (U69593, kappa-receptor), in guinea pig caudate membranes.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): CCCN(CCCCN1C(=O)C2CCCC2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VGYWDQATKLTHBK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.55, ALogP 3.28, HBA 5, HBD 0, PSA 59.08, QED 0.46
Compound (SMILES): O=C1C=Cc2ccccc2C1=O
InChIKey: KETQAJRQOHHATG-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  30461 nM (pChEMBL 4.515999794006348)
Descriptors: MW 158.16, ALogP 1.47, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): C[C@H]1CN(C/C=C/c2ccccc2Cl)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RRGWRLNJBLFYOG-KISUKSLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The compound was tested for antagonist activity by selective inhibition of [35S]GTP-gamma-S, binding in Guinea pig caudate stimulated by U69,593 to Opioid receptor kappa 1
Measurement: Ki = 0.567 nM (pChEMBL 9.25)
Descriptors: MW 355.91, ALogP 5.36, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1
InChIKey: VGMDAWVZNAXVDG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 by fluorescent deacetylase assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 248.29, ALogP 3.33, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): CCCN(CCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: NTIWWDGMCSZOLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.56, ALogP 3, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58