lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc21
InChIKey: GAWJBBKIZMQUCV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.45, ALogP 2.61, HBA 7, HBD 1, PSA 90.5, QED 0.53
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
InChIKey: DGJKEVKNNOMMSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.46, ALogP 3.49, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
InChIKey: UVHMEKJMMZTAPE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 458.44, ALogP 3.25, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cn[nH]c3)nc21
InChIKey: GQFFUWUKFFLQEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 302.34, ALogP 0.95, HBA 6, HBD 2, PSA 101.36, QED 0.75
Compound (SMILES): CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O
InChIKey: JANPYFTYAGTSIN-FYJGNVAPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.53, ALogP 5.29, HBA 3, HBD 2, PSA 73.12, QED 0.37
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 (148 to 484 residues) expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by AFRREWSPGKEAKK substrate addition by pyruvate kinase and lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): NC(N)=S
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 76.12, ALogP -0.81, HBA 1, HBD 2, PSA 52.04, QED 0.37
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21
InChIKey: XQHOPTYJMROILQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 390.45, ALogP 2.23, HBA 7, HBD 1, PSA 90.5, QED 0.55
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O
InChIKey: KOYXXLLNCXWUNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 446.43, ALogP 3.25, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cn[nH]c3)nc21
InChIKey: GIKOGMKUAJVTJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 300.32, ALogP 0.71, HBA 6, HBD 2, PSA 101.36, QED 0.74
Compound (SMILES): Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1
InChIKey: KGQZGCIVHYLPBH-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 260.25, ALogP 0.37, HBA 6, HBD 1, PSA 85.82, QED 0.72
Compound (SMILES): C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: OBYGAPWKTPDTAS-OCAPTIKFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.3, ALogP -2.32, HBA 6, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-XCVCLJGOSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity against recombinant LC3B (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CC)c1=O
InChIKey: RBSGLFFQVXTHGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.44, ALogP 2.23, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(CC)c1=O
InChIKey: UNAVLTRDQJCVAE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.43, ALogP 2.37, HBA 7, HBD 1, PSA 90.5, QED 0.54
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
InChIKey: NUMOUMWZKQANSP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.42, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(CC)c1=O
InChIKey: MVDURWNMLXKWGS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.31, ALogP 0.71, HBA 6, HBD 2, PSA 101.36, QED 0.74
Compound (SMILES): CN1CCc2[nH]c(=S)c(C#N)c(-c3cccs3)c2C1
InChIKey: CMRUGDIVOLSBBJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 3.33, HBA 4, HBD 1, PSA 42.82, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 294.74, ALogP 4.31, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O
InChIKey: ACNHBCIZLNNLRS-UBGQALKQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.56, ALogP 3.96, HBA 4, HBD 3, PSA 82.55, QED 0.63
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc21
InChIKey: DOTYCWXTUKFRHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.41, ALogP 1.88, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: PCOSLLZEMYSIRZ-XPSQVAKYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE-induced amyloid beta aggregation by thioflavin T fluorescence method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 576.91, ALogP 9.19, HBA 4, HBD 2, PSA 46.94, QED 0.21
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21
InChIKey: MNSIOYQSJGYMQS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 376.42, ALogP 1.75, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F
InChIKey: JLOXTZFYJNCPIS-FYWRMAATSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.35, ALogP 4.23, HBA 4, HBD 2, PSA 75.83, QED 0.5
Compound (SMILES): O=C1C(Cl)=C(N2C(=O)CCC2=O)C(=O)c2ccccc21
InChIKey: GYQSWJNGTWVFOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 = 82900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 289.67, ALogP 1.67, HBA 4, HBD 0, PSA 71.52, QED 0.74
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIKey: GBOGMAARMMDZGR-TYHYBEHESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.62, ALogP 3.49, HBA 5, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc2c([nH]1)CCC(Br)C2
InChIKey: FIFWWQUQNGQSLH-ZROIWOOFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of bPDGFR in human PAC1 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 343.22, ALogP 3.76, HBA 1, HBD 2, PSA 44.89, QED 0.6
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cnc[nH]1
InChIKey: VEEGZPWAAPPXRB-YHYXMXQVSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP 1.9, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: ZZKZUUMHRSWLQQ-FZNHDDJXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE-induced amyloid beta aggregation by thioflavin T fluorescence method
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 562.88, ALogP 8.8, HBA 4, HBD 2, PSA 46.94, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: ITHVHASAWMAMQC-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: SSDNDHADKQNKGD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.43, ALogP 3.01, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: NAJBDLXZHBQZJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.43, ALogP 2.13, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1
InChIKey: HLMBXBGDBBCYII-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.46, ALogP 4.29, HBA 5, HBD 0, PSA 45.51, QED 0.5
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: MHPWKGIBRFKMRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 378.44, ALogP 1.99, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): CCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: LHJFJDSBEAOBSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 446.43, ALogP 3.15, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(C)c1=O
InChIKey: IQNAJKFHWYEYQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 288.31, ALogP 0.47, HBA 6, HBD 2, PSA 101.36, QED 0.73
Compound (SMILES): CCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: BVZHNRXZWXPJEX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 396.43, ALogP 2.27, HBA 7, HBD 1, PSA 90.5, QED 0.54
Compound (SMILES): C[C@H]1COC[C@@H](C[N+](C)(C)C)O1
InChIKey: CWSKYDZRSSRXQA-DTWKUNHWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H]([C@@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
InChIKey: HIYAVKIYRIFSCZ-HEIZBSEKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 523.63, ALogP 5.53, HBA 7, HBD 3, PSA 126.68, QED 0.35
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VUIXUTVIIOVVHV-BGBJRWHRSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdk1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.35, ALogP 1.9, HBA 6, HBD 4, PSA 128.09, QED 0.27
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.66, ALogP 7.64, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): c1ccc(-c2ncc(-c3cc[nH]n3)s2)cc1
InChIKey: NRAHRUHGPGBWSI-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 227.29, ALogP 3.2, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: JZILCKWTKVDTLU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 378.44, ALogP 2.14, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: BWVLVKYENDCAHC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 432.41, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: XRNVNQOSVLRMLM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 382.4, ALogP 1.88, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-MHWRWJLKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2cnn(-c3ccccc3)c21
InChIKey: FCNXGYVVSPWIJU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.04, HBA 5, HBD 0, PSA 39.52, QED 0.69
Compound (SMILES): CCCCN1CCC2(CC1)OC(OC)c1c2cnn1-c1ccccc1
InChIKey: VJKLIZVDVSRNBX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP 3.64, HBA 5, HBD 0, PSA 39.52, QED 0.83
Compound (SMILES): COc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-RAXLEYEMSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1a1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1cc(-c2csc(Nc3ccc(C(=O)O)c(O)c3)n2)ccc1F
InChIKey: LKZZDHKJFDTYCH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.37, ALogP 4.41, HBA 5, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: GMIZVHIQWGRKGU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.41, ALogP 1.75, HBA 7, HBD 1, PSA 90.5, QED 0.58
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: NQHWKHKLUZDJPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 418.38, ALogP 2.37, HBA 7, HBD 1, PSA 90.5, QED 0.55
Compound (SMILES): CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
InChIKey: RSQPNXBTPUXMQN-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incuabted for 60 mins by TR-FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.36, ALogP 4.5, HBA 6, HBD 2, PSA 93.03, QED 0.41
Compound (SMILES): Cc1cn([C@H]2CO[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: VOEUYEUXKLNMON-RNFRBKRXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI reverse transcriptase wild type LAI by heteropolymeric DNA polymerase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.14, ALogP -0.94, HBA 11, HBD 5, PSA 233.14, QED 0.29
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MFVJXLPANKSLLD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.59, ALogP 5.34, HBA 5, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: NHFVPOFRVAXYBX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 368.37, ALogP 1.49, HBA 7, HBD 1, PSA 90.5, QED 0.59
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: JRNVLEAISASUBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 350.38, ALogP 1.35, HBA 7, HBD 1, PSA 90.5, QED 0.6
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZCNBZFRECRPCKU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.59, ALogP 5.94, HBA 4, HBD 1, PSA 41.03, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12
InChIKey: YBLWOZUPHDKFOT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R-dependent tumor cell growth in human MCF7 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.8, ALogP 4.85, HBA 3, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: JCYPECIVGRXBMO-FOCLMDBBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.29, ALogP 4.17, HBA 3, HBD 0, PSA 27.96, QED 0.72
Compound (SMILES): COc1ccc(-c2cnn(-c3ccccc3)c2N)cc1OC
InChIKey: UQCKZDZYCHDCIU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.34, ALogP 3.14, HBA 5, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)ccn1
InChIKey: HPHLSPULJKIGAN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 486.04, ALogP 4.49, HBA 5, HBD 0, PSA 70.58, QED 0.51
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIKey: FYSVKUUNXYGFLA-CCHMMTNSSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 695.06
Compound (SMILES): COc1ccc(-c2oc3cc(OC)ccc3c2C(=O)c2ccc(C#N)cc2)cc1
InChIKey: RYNSGDFWBJWWSZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.4, ALogP 5.22, HBA 5, HBD 0, PSA 72.46, QED 0.44
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCC[N+]2(C)C)CS1
InChIKey: QHGCBDFMJKJBOZ-BBBLOLIVSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 202.34, ALogP 1.7, HBA 2, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)CS1
InChIKey: QHGCBDFMJKJBOZ-UTLUCORTSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 202.34, ALogP 1.7, HBA 2, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): C[C@H]1O[C@@H]([C@H]2CCC[N+]2(C)C)CS1
InChIKey: QHGCBDFMJKJBOZ-IVZWLZJFSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 202.34, ALogP 1.7, HBA 2, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): C[C@H]1OC[C@@H]([C@H]2CCC[N+]2(C)C)O1
InChIKey: UFHGKCOYPFIXDN-AEJSXWLSSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 186.28, ALogP 0.99, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)CS1
InChIKey: QHGCBDFMJKJBOZ-LPEHRKFASA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 202.34, ALogP 1.7, HBA 2, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): CC(C)=CC(O)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: BKIACVAZUKISOR-MKMNVTDBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.4, ALogP 4.58, HBA 5, HBD 1, PSA 72.81, QED 0.52
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: HDWMDKHMNFXXDV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.35, ALogP 1.01, HBA 7, HBD 1, PSA 90.5, QED 0.59
Compound (SMILES): O[C@@H](CCN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: GAKAYJNKCDLKCE-KCHLEUMXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex
Measurement: Ki = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 444.59, ALogP 5.23, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): C[C@H]1OC[C@@H]([C@@H]2CCC[N+]2(C)C)O1
InChIKey: UFHGKCOYPFIXDN-GUBZILKMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 186.28, ALogP 0.99, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: VNADFOGBKXRWGC-RIYZIHGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.65
Compound (SMILES): CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: VPBYZLCHOKSGRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.87, ALogP 4.62, HBA 6, HBD 2, PSA 94.6, QED 0.58
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)nc2n(CC)c1=O
InChIKey: VZYBYMUZWCFKQU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 513.48, ALogP 3.9, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)nc2n(CC)c1=O
InChIKey: PSHSAHVUUAGSSH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 479.93, ALogP 3.54, HBA 9, HBD 1, PSA 116.53, QED 0.38
Compound (SMILES): O[C@H](CCN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: GAKAYJNKCDLKCE-HZFUHODCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex
Measurement: Ki = 11884 nM (pChEMBL 4.920000076293945)
Descriptors: MW 444.59, ALogP 5.23, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): O[C@@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: FESQDZTUIIZPPV-QKDODKLFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex
Measurement: Ki = 7414 nM (pChEMBL 5.130000114440918)
Descriptors: MW 430.57, ALogP 4.84, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): O[C@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: FESQDZTUIIZPPV-GMQQYTKMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex
Measurement: Ki = 7344 nM (pChEMBL 5.130000114440918)
Descriptors: MW 430.57, ALogP 4.84, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5ccc(Cl)cc5)no4)c3)nc2n(CC)c1=O
InChIKey: HEHWDTREEVPBPD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 480.92, ALogP 2.93, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)nc2n(CC)c1=O
InChIKey: WAOQRZQZZCJCEO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.92, ALogP 2.93, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)nc2n(CC)c1=O
InChIKey: QWEXAHRQNWDFGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 514.47, ALogP 3.3, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): O[C@@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: OWLHXXQEBCXCEF-QKDODKLFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex
Measurement: Ki = 12904 nM (pChEMBL 4.889999866485596)
Descriptors: MW 412.58, ALogP 4.7, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): O[C@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: OWLHXXQEBCXCEF-GMQQYTKMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex
Measurement: Ki = 9508 nM (pChEMBL 5.019999980926514)
Descriptors: MW 412.58, ALogP 4.7, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1
InChIKey: WRZZCPUVRXRVCC-IARZGTGTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex
Measurement: Ki = 11216 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.6, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1
InChIKey: WRZZCPUVRXRVCC-KCHLEUMXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex
Measurement: Ki = 10336 nM (pChEMBL 4.989999771118164)
Descriptors: MW 426.6, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): CN(C)c1ncnc2nc[nH]c12
InChIKey: BVIAOQMSVZHOJM-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 163.18, ALogP 0.42, HBA 4, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc[n+]([O-])c4)c3)nc2n(CC)c1=O
InChIKey: GPRBBXMEYKJGLL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 381.4, ALogP 0.8, HBA 8, HBD 1, PSA 117.44, QED 0.41
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21
InChIKey: XCXPBKCUKHGLIE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 447.42, ALogP 2.83, HBA 8, HBD 1, PSA 103.39, QED 0.51
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21
InChIKey: OQUMIZKQRHEKML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 445.41, ALogP 2.58, HBA 8, HBD 1, PSA 103.39, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc2n(CC)c1=O
InChIKey: NEWRGCNLXGPNIV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 433.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.39, QED 0.52
Compound (SMILES): O[C@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)NC1)Cc1ccccc1
InChIKey: YKFRXVGLZNKBAS-GSDHBNRESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex
Measurement: Ki = 2596 nM (pChEMBL 5.590000152587891)
Descriptors: MW 400.57, ALogP 4.13, HBA 3, HBD 3, PSA 44.29, QED 0.53
Compound (SMILES): O[C@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccc(F)cc2)NC1)c1ccc(F)cc1
InChIKey: LZVBSBWZUPYVCY-FVNVNRQCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake in NET in rat cerebral cortex
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 422.52, ALogP 4.54, HBA 3, HBD 3, PSA 44.29, QED 0.52
Compound (SMILES): O[C@@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)NC1)Cc1ccccc1
InChIKey: YKFRXVGLZNKBAS-NXCFDTQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex
Measurement: Ki = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 400.57, ALogP 4.13, HBA 3, HBD 3, PSA 44.29, QED 0.53
Compound (SMILES): Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1
InChIKey: VPVLEBIVXZSOMQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of GSK-3 beta in mouse D3 cells assessed as induction of neuron specific marker neurofilament-M by immunofluorescence method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.34, ALogP 3.71, HBA 5, HBD 3, PSA 97.05, QED 0.5
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3nc(CO)cn23)CC1
InChIKey: QHZPAZKNNHHWFB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 30 mins
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 513.02, ALogP 3.15, HBA 7, HBD 1, PSA 95.22, QED 0.43
Compound (SMILES): CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
InChIKey: LCFVJGUPQDGYKZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.42, ALogP 3.57, HBA 4, HBD 0, PSA 43.52, QED 0.69
Compound (SMILES): CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: IBQMHBGFMLHHLE-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.54, ALogP 4.55, HBA 6, HBD 0, PSA 57.23, QED 0.32
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OC(=O)c5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
InChIKey: PUAVTDKYTXNVBU-OIDHKYIRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 757.84, ALogP 8.28, HBA 11, HBD 0, PSA 122.07, QED 0.07
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc(C)nc4)c3)nc2n(CC)c1=O
InChIKey: MPYADSNISZPEDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.42, ALogP 1.87, HBA 8, HBD 1, PSA 103.39, QED 0.57
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccccn4)c3)nc2n(CC)c1=O
InChIKey: VNLLBUNHJAEHBK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 365.4, ALogP 1.56, HBA 8, HBD 1, PSA 103.39, QED 0.58
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(-c4cccnc4)c3)nc2n(CC)c1=O
InChIKey: ODPMHVSWDDFIKK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 365.4, ALogP 1.56, HBA 8, HBD 1, PSA 103.39, QED 0.58
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: QNUKRWAIZMBVCU-WCIBSUBMSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21
InChIKey: BGVLELSCIHASRV-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Binding affinity to Clk3 assessed as dissociation constant
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 249.34, ALogP 3.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O[C@@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)NC1)c1ccc(F)cc1
InChIKey: RRJORRWIIOPMFS-SDHOMARFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake in NET in rat cerebral cortex
Measurement: Ki = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 404.53, ALogP 4.4, HBA 3, HBD 3, PSA 44.29, QED 0.55
Compound (SMILES): COc1ccc(CN2CCN3C[C@@H]2CC[C@H]3C(c2ccccc2)c2ccccc2)cc1
InChIKey: REYDHEVFSZYDKB-BDYUSTAISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): CCCCNC(=O)C(c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: NCJYBWWRBAAWQA-UHFFFAOYSA-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 859.04, ALogP 7.72, HBA 9, HBD 2, PSA 163.66, QED 0.04
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: GHFQWLNXJMUCGC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 512.61, ALogP 6.08, HBA 4, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: BZNMNTXHUCVGAS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.51, ALogP 5.43, HBA 4, HBD 2, PSA 95.94, QED 0.33