lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Cc1cc2c(c(Cl)n1)-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: VSCNEMQPXDDNNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 387.91, ALogP 5.8, HBA 2, HBD 1, PSA 31.92, QED 0.45
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: BWGKFZUZSRUEHZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 369.47, ALogP 4.44, HBA 2, HBD 2, PSA 51.89, QED 0.56
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIKey: JFIBVDBTCDTBRH-REZTVBANSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human SQS
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.56, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KMCJHDQNROFVKK-IYXVXCLMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of GST-tagged human SHP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 490.73, ALogP 7.38, HBA 3, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XEUJIKABFNCODT-KCDITZHISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of GST-tagged human SHP2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 540.79, ALogP 8.53, HBA 3, HBD 1, PSA 63.08, QED 0.37
Compound (SMILES): COC(=O)[C@]1(O)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C[C@H]1O)C(=O)NC4=O
InChIKey: DMECWJSRBVZTGX-DXPJPUQTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK-mediated inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.45, ALogP 2.06, HBA 8, HBD 3, PSA 122.79, QED 0.26
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2ncon2)CC1
InChIKey: VWTOOZUTLQWOPP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)nc3cc(C)ncn23)CC1
InChIKey: KOFYUIUZURNMRL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1
InChIKey: QJVAZVIZFQCHAQ-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.87, ALogP 2.18, HBA 5, HBD 2, PSA 99.81, QED 0.71
Compound (SMILES): Clc1nccc2c(CN3CCN(c4ccccc4)CC3)c[nH]c12
InChIKey: CIQQYYDWFNUHDM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.75
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2ccc(Br)cc12
InChIKey: WAHJVVBFOFEHSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of recombinant ERK1 expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.37, ALogP 4.07, HBA 7, HBD 1, PSA 86.74, QED 0.35
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQZVHCZFLVUVMO-KHEMJLMASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 336.29, ALogP 2.65, HBA 4, HBD 1, PSA 56.73, QED 0.42
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2
InChIKey: RXLOZRCLQMJJLC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as evoked ACh-induced current by voltage clamp method
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCC#N)c1-c1cc(F)cc(F)c1
InChIKey: LJTOZIFFXNLWEQ-PBHICJAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human cloned delta opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.4, ALogP 4.03, HBA 4, HBD 1, PSA 53.64, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(F)cc1)CO2
InChIKey: AUXBNOADBOUOEQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 241.26, ALogP 3.65, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): N#Cc1cccnc1NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: HYUPCNJXAHVNMI-CVEARBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 417.44, ALogP 2.73, HBA 5, HBD 2, PSA 95.04, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(C(F)(F)F)nc1)Cc1cc(F)c(F)cc1F
InChIKey: JUMMJPACZXTMNS-HIFRSBDPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.42, ALogP 3.88, HBA 4, HBD 2, PSA 71.25, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ncccn1)Cc1cc(F)c(F)cc1F
InChIKey: DWDQEEKCGYZRIY-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 393.41, ALogP 2.26, HBA 5, HBD 2, PSA 84.14, QED 0.71
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2F)o1)OCc1ccccc1
InChIKey: HKDBPJQAVBFZOS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 3.71, HBA 6, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): N[C@H]1Cn2c(nc3ccc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: RDNLYOYTMRDEBY-LOSLGVLSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 335.3, ALogP 3.26, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: YYCOWMQMXNLRHZ-DXWKFQSLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JQNVCUBPURTQPQ-XDWLXSIGSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.64, ALogP 1.71, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(C1CCC1)[C@H]1CCNC1
InChIKey: RVLRGNBXYBRGGM-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 336.44, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cn1cc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)cn1
InChIKey: MNHLKDOPYXSVAC-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 447.54, ALogP 2.1, HBA 7, HBD 2, PSA 117.63, QED 0.54
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2nncs2)c1)NC(=O)c1ccccc1
InChIKey: AVUGRCORGNXBOQ-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 391.46, ALogP 2.19, HBA 6, HBD 2, PSA 107.77, QED 0.6
Compound (SMILES): Cc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)s1
InChIKey: MFUOFOQCNPUGAP-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 465.58, ALogP 2.53, HBA 8, HBD 2, PSA 125.59, QED 0.52
Compound (SMILES): O=C(O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: XCSLJQFPTAZKDV-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of wild type recombinant Atg4B (unknown origin) expressed in Escherichia coli BL21 DE3 using N-terminal His6-tagged LC3B-PLA2 as substrate after 60 mins by NBD-C6-HPC dye-based fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 248.19, ALogP 1.01, HBA 5, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: NANQRVOKMXDMNL-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1ccc2ccccc21
InChIKey: ANOKEIWYHCYLAM-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human recombinant NET expressed in MDCK cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 280.37, ALogP 2.81, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(C)c1
InChIKey: JXKIEMQPJWXXMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 4243 nM (pChEMBL 5.369999885559082)
Descriptors: MW 390.53, ALogP 4.42, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c(OC)cccc34)c[nH]c12
InChIKey: FSLXJUDEBBIVKO-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetry
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.52, ALogP 5.25, HBA 4, HBD 4, PSA 99.37, QED 0.16
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C)c2)cc1)C(=O)O
InChIKey: RVWOTZLCSHAAGT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.53, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2C(C)C)cc1)C(=O)O
InChIKey: ITNPHPQZKZCHCC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 416.58, ALogP 6.39, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: LDIUIXFIAWISPB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 coincubated with compound
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.49, ALogP 5.67, HBA 5, HBD 2, PSA 72.94, QED 0.37
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: DERMXGZWGLKTNH-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 1274000 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 268.34, ALogP 4.26, HBA 4, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: JMMLZWNYIVVPOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 266.13, ALogP 4.25, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant human Trap-1 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): Cl.O=c1n(C(CO)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: HFXPIFNAGAJYQT-GGTCQWKLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.57, ALogP 2.79, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: CXRCFQKCULIFAC-QUCCMNQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG channel
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-YYHZLDICSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIKey: JRRNZNSGDSFFIR-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-QCBZKDDCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: VFTAGJFGUKLKPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 340.39, ALogP 4.79, HBA 3, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1
InChIKey: FXNPBRHKCIZIAB-ZUVMSYQZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.44, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): FC(F)(F)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: RKGYJVASTMCSHZ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Family selectivity: Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1792, AID1796, AID1823, AID2532, AID2538, AID2539, AID2541, AID2545, AID2556, AID2664, AID2752, AID2773, AID2808, AID2819, AID434953, AID434974, AID434997, AID463255, AID488778, AID504381, AID504410] Panel member name: NOX2 Selectivity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.27, ALogP 4.91, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c1O
InChIKey: GWXWVWQUYKMTOZ-UHFFFAOYSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Inhibition of Mcl-1/Bak (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 741.62, ALogP 8.8, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): O=C(/C=C/c1cc(O)cc2c1[C@H](C(O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: YLSNESYAOIRZEA-AVPWDRFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 720.64, ALogP 3.13, HBA 14, HBD 10, PSA 281.2, QED 0.04
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccccn1
InChIKey: QFORJOQLCRHFAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  7170 nM (pChEMBL 5.144000053405762)
Descriptors: MW 242.23, ALogP 2.06, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)cc1
InChIKey: RWENIGNIQPVFGL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.55, ALogP 3.11, HBA 8, HBD 2, PSA 107.37, QED 0.3
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)o1
InChIKey: CLEYUUPWDKQMML-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.31, ALogP 5.51, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: LBKCSOUMADYGHM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.45, ALogP 2.2, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): CCCCOc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: HZTQDRLCDGHQSA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.53, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WVAIZSKMOMDPIT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 380.42, ALogP 2.32, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): CCc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: KJDPTHLLJDQIMT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 398.51, ALogP 2.81, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: UTHWBIPHRYUJSU-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.36, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: HQWHKELJHUFLGD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 408.45, ALogP 5.06, HBA 6, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIKey: JFIBVDBTCDTBRH-REZTVBANSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells membrane vesicles assessed inhibition of BCRP- mediated transport of 3[H]-E1S for 1 mins using [3H]-estrone sulfate as substrate by rapid filtration technique
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 330.56, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KMCJHDQNROFVKK-IYXVXCLMSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of GST-tagged human LAR
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 490.73, ALogP 7.38, HBA 3, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XEUJIKABFNCODT-KCDITZHISA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 540.79, ALogP 8.53, HBA 3, HBD 1, PSA 63.08, QED 0.37
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2ncon2)CC1
InChIKey: VWTOOZUTLQWOPP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2ccc(Br)cc12
InChIKey: WAHJVVBFOFEHSE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 515.37, ALogP 4.07, HBA 7, HBD 1, PSA 86.74, QED 0.35
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQZVHCZFLVUVMO-KHEMJLMASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human endogenous DPP4 in presence of 50% human serum
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 336.29, ALogP 2.65, HBA 4, HBD 1, PSA 56.73, QED 0.42
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2
InChIKey: RXLOZRCLQMJJLC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human alpha7 nAChR
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCC#N)c1-c1cc(F)cc(F)c1
InChIKey: LJTOZIFFXNLWEQ-PBHICJAKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells overexpressing Ikr channel protein
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 362.4, ALogP 4.03, HBA 4, HBD 1, PSA 53.64, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(F)cc1)CO2
InChIKey: AUXBNOADBOUOEQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.26, ALogP 3.65, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2F)o1)OCc1ccccc1
InChIKey: HKDBPJQAVBFZOS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 3.71, HBA 6, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: YYCOWMQMXNLRHZ-DXWKFQSLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to rat DAT
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): O=C(O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: XCSLJQFPTAZKDV-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 16490 nM (pChEMBL 4.78000020980835)
Descriptors: MW 248.19, ALogP 1.01, HBA 5, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: NANQRVOKMXDMNL-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(C)c1
InChIKey: JXKIEMQPJWXXMU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 390.53, ALogP 4.42, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c(OC)cccc34)c[nH]c12
InChIKey: FSLXJUDEBBIVKO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorimetry
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 435.52, ALogP 5.25, HBA 4, HBD 4, PSA 99.37, QED 0.16
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: LDIUIXFIAWISPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 coincubated with compound
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.49, ALogP 5.67, HBA 5, HBD 2, PSA 72.94, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from dog Grp94 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-YYHZLDICSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-QCBZKDDCSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1
InChIKey: FXNPBRHKCIZIAB-ZUVMSYQZSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.44, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): FC(F)(F)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: RKGYJVASTMCSHZ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of NOX1: HEK/293 IC50 Set 2. (Class of assay: confirmatory) [Related pubchem assays: 434953 (Psychoactive Drug Screening Program secondary screen (NOX1 inhibitors)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2819 (Primary screen (NOX1 inhibitors, purchased analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 434997 (Dose response (NOX1 inhibitors, cherry picks 2)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2808 (Primary screen (NOX1 inhibitors, purchased analogs)), 1796 (Summary AID (NOX1 inhibitors)), 434974 (Psychoactive Drug Screening Program primary screen (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.27, ALogP 4.91, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): O=C(/C=C/c1cc(O)cc2c1[C@H](C(O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: YLSNESYAOIRZEA-AVPWDRFWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 720.64, ALogP 3.13, HBA 14, HBD 10, PSA 281.2, QED 0.04
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccccn1
InChIKey: QFORJOQLCRHFAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  9660 nM (pChEMBL 5.014999866485596)
Descriptors: MW 242.23, ALogP 2.06, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)o1
InChIKey: CLEYUUPWDKQMML-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 7273 nM (pChEMBL 5.139999866485596)
Descriptors: MW 395.31, ALogP 5.51, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: LBKCSOUMADYGHM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.45, ALogP 2.2, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): CCCCOc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: HZTQDRLCDGHQSA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 436.53, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WVAIZSKMOMDPIT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 380.42, ALogP 2.32, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): CCc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: KJDPTHLLJDQIMT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 398.51, ALogP 2.81, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: UTHWBIPHRYUJSU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.36, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-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 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIKey: JFIBVDBTCDTBRH-REZTVBANSA-N
Target: (2Z,6E)-farnesyl diphosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFF5
Assay: Inhibition of Mycobacterium tuberculosis cis-farnesyl diphosphate synthase
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.56, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KMCJHDQNROFVKK-IYXVXCLMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of GST-tagged human SHP2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 490.73, ALogP 7.38, HBA 3, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XEUJIKABFNCODT-KCDITZHISA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 540.79, ALogP 8.53, HBA 3, HBD 1, PSA 63.08, QED 0.37
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2ncon2)CC1
InChIKey: VWTOOZUTLQWOPP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQZVHCZFLVUVMO-KHEMJLMASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 336.29, ALogP 2.65, HBA 4, HBD 1, PSA 56.73, QED 0.42
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2
InChIKey: RXLOZRCLQMJJLC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to rat alpha7 nAchR
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(F)cc1)CO2
InChIKey: AUXBNOADBOUOEQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 241.26, ALogP 3.65, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34