lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)c1ccco1
InChIKey: OQXWYEIXTWDOGX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.8, ALogP 3.06, HBA 6, HBD 2, PSA 80.05, QED 0.7
Compound (SMILES): CCCCCCCOc1ccc(OC(=O)c2cccnc2)cc1
InChIKey: IWYGDRLKYNYTDM-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 313.4, ALogP 4.65, HBA 4, HBD 0, PSA 48.42, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)c(OC)c1
InChIKey: DPJKQXOZVCXFDX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.53, ALogP 4.56, HBA 6, HBD 2, PSA 97.75, QED 0.51
Compound (SMILES): CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)o1
InChIKey: PEVXRDFALRLARI-FMIVXFBMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.78, ALogP 4.6, HBA 3, HBD 1, PSA 66.03, QED 0.66
Compound (SMILES): Cc1ccsc1/C=C1/SC(N2CC(C)OC(C)C2)=NC1=O
InChIKey: CXSCXXJSWFBCQD-AWNIVKPZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 322.46, ALogP 3.14, HBA 5, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)c(OC)c1
InChIKey: LVYYLTRYRCQUOE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.51, ALogP 5.18, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): Brc1ccccc1C1NC(c2ccccc2)=NO1
InChIKey: WRHPNBSQUJFECI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.16, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): CN(C)c1nc(N)nc(/C(C#N)=C/C2CC3C=CC2C3)n1
InChIKey: WYFBVYZBLOGOFH-KPKJPENVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 282.35, ALogP 1.64, HBA 6, HBD 1, PSA 91.72, QED 0.67
Compound (SMILES): O=C(Nc1cc2c(oc1=O)CCCC2=O)c1cccc(Cl)c1
InChIKey: ACFYFZIDBMZTRV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.73, ALogP 3.06, HBA 4, HBD 1, PSA 76.38, QED 0.92
Compound (SMILES): Cc1ccc2c(C3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: XXWZKIFEDVSRQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5-HT1B receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.58, ALogP 5.13, HBA 4, HBD 0, PSA 38.13, QED 0.46
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2cn[nH]c2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: CGAOFGCVDRGRSC-VABKMULXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 501.53, ALogP 5.03, HBA 4, HBD 3, PSA 93.6, QED 0.34
Compound (SMILES): CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl
InChIKey: VMZUTJCNQWMAGF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.86, ALogP 4.2, HBA 5, HBD 0, PSA 43.07, QED 0.7
Compound (SMILES): CNC(=O)C(=O)C(C)NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl
InChIKey: IKTYGNJRDVXHJL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.81, ALogP 2.77, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): CC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)N(C)C
InChIKey: LWCKGFHIVSAQMU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.84, ALogP 3.11, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): [N-]=[N+]=NCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: OLOYDWMIOMMPCV-NCJYIMSCSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human NEU3 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 332.27, ALogP -2.78, HBA 8, HBD 6, PSA 205.31, QED 0.16
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: RITAVMQDGBJQJZ-FMIVXFBMSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 386.48, ALogP 4.64, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NC1CCCC1
InChIKey: YKINZQJOQFMNPU-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-RHKK(Ac)-ACC as substrate by fluorometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.48, ALogP 2.39, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: NACDTTPBPBGLSZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Functional Assay: The assay was performed as described below, using HEK293 cells transfected with rat TRPV1 (rTRPV1/HEK293). These cells had a geneticin selection marker and were grown in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, penicillin/streptomycin (50 units/mL), and 500 μg/mL geneticin in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 496.46, ALogP 5.78, HBA 6, HBD 1, PSA 66.83, QED 0.46
Compound (SMILES): Cc1cccc(COc2ccccc2C(=O)N(CCCN)Cc2cccs2)c1
InChIKey: LCQJRANJHOEQFG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells assessed as inhibition of menthol-induced 45calcium influx treated 5 mins before menthol challenge measured after 5 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.54, ALogP 4.63, HBA 4, HBD 1, PSA 55.56, QED 0.58
Compound (SMILES): Oc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1
InChIKey: OUULCVQTKHSXBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.43, ALogP 3.31, HBA 7, HBD 3, PSA 99.19, QED 0.49
Compound (SMILES): c1ccc(CNc2ccnc3oc4ccccc4c23)cc1
InChIKey: UHJXGMZSUQNCOU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 274.32, ALogP 4.59, HBA 3, HBD 1, PSA 38.06, QED 0.59
Compound (SMILES): c1ccc(CCNc2ccnc3oc4ccccc4c23)cc1
InChIKey: YJPUSOPMLUPRJT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.35, ALogP 4.64, HBA 3, HBD 1, PSA 38.06, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC3CC3)C(=O)N[C@H](C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1
InChIKey: JNRFQDUMCHRUFL-MYKRZTLLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 5246 nM (pChEMBL 5.28000020980835)
Descriptors: MW 569.65, ALogP 5.37, HBA 5, HBD 2, PSA 99.06, QED 0.32
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NC1(c2ccccc2)CC1
InChIKey: MKBNUPBFSAAINL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 521.64, ALogP 5.62, HBA 5, HBD 2, PSA 84.08, QED 0.26
Compound (SMILES): O=C(c1ccccc1N1Cn2c(ccc2-c2ccccc2)C1=O)N1CCCCC1
InChIKey: KHHBKFYFMHFBOI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.47, ALogP 4.4, HBA 3, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): CC(=O)c1cc2ccc(=O)oc2cc1OCc1ccccc1
InChIKey: KGCGFZVCFSWNLQ-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 3.57, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): c1ccc2c(CNc3ccnc4oc5ccccc5c34)cccc2c1
InChIKey: YYQLLFCNZXWBJQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 324.38, ALogP 5.75, HBA 3, HBD 1, PSA 38.06, QED 0.46
Compound (SMILES): COc1ccc(CNc2ccnc3oc4ccccc4c23)cc1
InChIKey: MNMQBQOLMHVBJT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 304.35, ALogP 4.6, HBA 4, HBD 1, PSA 47.29, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(Cl)Cl)C(=O)N[C@H](C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1
InChIKey: UULSCOLFHVNVPK-GVUKDKGQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 612.5, ALogP 5.76, HBA 5, HBD 2, PSA 99.06, QED 0.27
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: KPJQBHAZEKIDFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523.66, ALogP 5.87, HBA 5, HBD 2, PSA 84.08, QED 0.25
Compound (SMILES): Cc1c(S(C)(=O)=O)c(=O)[nH]c2ccc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)cc12
InChIKey: HYCLBCJCMQNVKC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 3914 nM (pChEMBL 5.409999847412109)
Descriptors: MW 469.35, ALogP 3.24, HBA 5, HBD 2, PSA 105.33, QED 0.58
Compound (SMILES): CC(=O)c1cc2ccc(=O)oc2cc1OCCC12CC3CC(CC(C3)C1)C2
InChIKey: WUBVIVKBXNEORA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.46, ALogP 4.98, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): CC(=O)c1c(OCc2ccccc2)ccc2ccc(=O)oc12
InChIKey: QMLSJCDSHGYBMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 3.57, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): O=C(CCCCCn1c2ccccc2c2ccccc21)NO
InChIKey: SOMDVJCUFVPZKM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-RHKK(Ac)-ACC as substrate by fluorometric analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 296.37, ALogP 3.86, HBA 3, HBD 2, PSA 54.26, QED 0.41
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CCNC3
InChIKey: NISSGJHPJFKJDG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.54, HBA 4, HBD 2, PSA 59.05, QED 0.58
Compound (SMILES): Clc1ccc(CNc2ccnc3oc4ccccc4c23)cc1
InChIKey: UAKYYEQJRKJUBT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.77, ALogP 5.25, HBA 3, HBD 1, PSA 38.06, QED 0.56
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: UPCGYFVYJJCJTE-URORMMCBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 557.64, ALogP 5.23, HBA 5, HBD 2, PSA 99.06, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: GCKQYKWLPYTZFX-HXUWFJFHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 509.63, ALogP 5.69, HBA 5, HBD 2, PSA 84.08, QED 0.27
Compound (SMILES): C[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: GCKQYKWLPYTZFX-FQEVSTJZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.63, ALogP 5.69, HBA 5, HBD 2, PSA 84.08, QED 0.27
Compound (SMILES): CC(=O)c1c(OCCC23CC4CC(CC(C4)C2)C3)ccc2ccc(=O)oc12
InChIKey: GVEYQOCXIYBZSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.46, ALogP 4.98, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)Cc1cccs1
InChIKey: SDXSOQIFFNIAGF-CUQLSPFUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.38, ALogP 3.11, HBA 4, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): CN1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1
InChIKey: MXFUQWVSPVTIIP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 3.9, HBA 5, HBD 0, PSA 39.4, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@H](C(=O)N[C@H](C#N)Cc3ccccc3)C3CC3)C(F)(F)F)cc2)cc1
InChIKey: JLZPHDGPTVJCOI-URORMMCBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 555.62, ALogP 4.98, HBA 5, HBD 2, PSA 99.06, QED 0.37
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccccc3)c2OC1C(F)(F)F
InChIKey: UROLELMVGKTSPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 354.71, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1
InChIKey: BEJQAFOYYGPYJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 494.62, ALogP 5.44, HBA 4, HBD 3, PSA 86.88, QED 0.27
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(COc3ccccc3)c2c1)c1ccccc1
InChIKey: SGRFKSNNYWYIRG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 525.63, ALogP 5.66, HBA 6, HBD 2, PSA 93.31, QED 0.26
Compound (SMILES): COc1ccc(-c2coc3c(O)c(OC)ccc3c2=O)cc1
InChIKey: RRCYPDDIDYVEIW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CC(=O)Nc2ccccc2Br)CC1
InChIKey: WOSAORHVEAJOFC-UHFFFAOYSA-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 427.35, ALogP 4.38, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): COc1ccc(-c2coc3cc4oc(=O)cc(-c5ccccc5)c4cc23)cc1F
InChIKey: XICOFRVOBQTUQL-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.38, ALogP 6.02, HBA 4, HBD 0, PSA 52.58, QED 0.36
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: XNMKWEUDGCIMSJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.45, ALogP 3.8, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1O
InChIKey: APTHHLNWTSJLJO-AWDZXFJFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2 assessed as inhibition of MCP1 induced chemotaxis after 30 mins
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 489.54, ALogP 3.32, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: KSSMIJUMUAANAX-DZGCQCFKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to prostanoid receptor EP2 receptor
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 497.51, ALogP 5.71, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): CC(C)(C)[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: RSRMHQDUXAJHOR-DOEKTCAHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.66, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.35
Compound (SMILES): O=C(CCc1ccccc1)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1
InChIKey: PFISNTYZWRKRES-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 3253 nM (pChEMBL 5.489999771118164)
Descriptors: MW 493.63, ALogP 5.69, HBA 4, HBD 2, PSA 74.85, QED 0.28
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NCc1ccccc1
InChIKey: HLRVOPKKWNOLIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 495.6, ALogP 5.13, HBA 5, HBD 2, PSA 84.08, QED 0.3
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccc(F)cc3)c2c1)c1ccccc1
InChIKey: IJWDNQIFSPLHJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 541.65, ALogP 6.01, HBA 5, HBD 2, PSA 84.08, QED 0.24
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4CCC(=O)N5)CC3)cccc2n1
InChIKey: VFFOKQFHFJASRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5-HT1B receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 400.53, ALogP 3.79, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4CCC(=O)N5C)CC3)cccc2n1
InChIKey: YGGWPFVYONWFMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5-HT1B receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.55, ALogP 3.82, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): CS(=O)(=O)c1c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)ccc2[nH]c1=O
InChIKey: YLOXHWSGECHWMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 559.47, ALogP 4.72, HBA 5, HBD 2, PSA 105.33, QED 0.31
Compound (SMILES): COCCCNC(=O)COc1ccc2c(c1)c(CCc1ccccc1)c(-c1ccc(F)cc1F)c(=O)n2C
InChIKey: KMDIEDRJRBECGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 3623 nM (pChEMBL 5.440000057220459)
Descriptors: MW 520.58, ALogP 4.8, HBA 5, HBD 1, PSA 69.56, QED 0.29
Compound (SMILES): CCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: DNSZVRYSOQVHKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 356.22, ALogP 3.94, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4CCC(=O)N5)CC3)cccc2n1
InChIKey: BZFUYHDDVGBTOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at human 5-HT1B receptor expressed in CHO cells assessed as stimulation of GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.55, ALogP 4.1, HBA 4, HBD 1, PSA 48.47, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4CCC(=O)N5C)CC3)cccc2n1
InChIKey: PDLXDQOODGXTSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at human 5-HT1B receptor expressed in CHO cells assessed as stimulation of GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.58, ALogP 4.13, HBA 4, HBD 0, PSA 39.68, QED 0.63
Compound (SMILES): CCO[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: JRKWHQVHPFPWID-PQVVKJAFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2 assessed as inhibition of MCP1 induced chemotaxis after 30 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.59, ALogP 4.37, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CCCO[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: SQAGKRMXWWHHJT-QUKDMSEQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2 assessed as inhibition of MCP1 induced chemotaxis after 30 mins
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 531.62, ALogP 4.76, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): COCCCNC(=O)COc1ccc2[nH]c(=O)c(-c3ccc(F)cc3F)c(CCc3ccccc3)c2c1
InChIKey: KYJQFDVGXFGBEN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 506.55, ALogP 4.79, HBA 4, HBD 2, PSA 80.42, QED 0.29
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3)nc2c1
InChIKey: OQPNFPCQMIHCJI-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 313.38, ALogP 3.3, HBA 4, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: HUWDXCSRDAPMOC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Functional Assay: The assay was performed as described below, using HEK293 cells transfected with rat TRPV1 (rTRPV1/HEK293). These cells had a geneticin selection marker and were grown in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, penicillin/streptomycin (50 units/mL), and 500 μg/mL geneticin in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 441.5, ALogP 5.54, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5[nH]c(=O)ccc45)CC3)cccc2n1
InChIKey: UDWKRMGZWDOVJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5-HT1B receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.51, ALogP 3.75, HBA 4, HBD 1, PSA 52.23, QED 0.57
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: SITWRYHARVINLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5-HT1B receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 412.54, ALogP 3.76, HBA 5, HBD 0, PSA 41.37, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnn(-c2ccccc2F)c1N
InChIKey: HFTDLOVSQHYBFJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.4, ALogP 3.39, HBA 7, HBD 3, PSA 128.07, QED 0.45
Compound (SMILES): Cn1c(=O)c(S(C)(=O)=O)c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccccc3)ccc21
InChIKey: QEOBHVHLWKBNJY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.61, ALogP 3.42, HBA 6, HBD 1, PSA 94.47, QED 0.38
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC
InChIKey: UNMOFIMYKFXMJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.55, ALogP 5.11, HBA 6, HBD 2, PSA 106.2, QED 0.33
Compound (SMILES): CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)c1ccc(Cl)cc1
InChIKey: ZUZNQUMWINKROQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 368.93, ALogP 5.21, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): CCCC[n+]1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: RIFHWTDBDQTSJU-UHFFFAOYSA-O
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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.34, ALogP 3.23, HBA 3, HBD 1, PSA 75.7, QED 0.45
Compound (SMILES): Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(NC(=O)c4ccco4)cc3)c2c1C
InChIKey: OXEZAVCIAXOZQW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.55, ALogP 4.78, HBA 8, HBD 1, PSA 89.72, QED 0.44
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(C)C)C=C2C1=O
InChIKey: WEDNYZSWAYARFW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 125.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.51, ALogP 2.63, HBA 8, HBD 0, PSA 99.21, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)NC2=NCCS2)C(C)C)c1
InChIKey: CNDBFWAROCCTTA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.59, ALogP 1.69, HBA 6, HBD 2, PSA 107.94, QED 0.64
Compound (SMILES): Cc1ccn2cc(C34CC5CC(CC(C5)C3)C4)nc2c1
InChIKey: QGDBFZRLIMUGCI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.39, ALogP 4.11, HBA 2, HBD 0, PSA 17.3, QED 0.76
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(OCC(=O)O)c2)c1
InChIKey: LDBKDVBDZFGKHC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.3, ALogP 2.41, HBA 4, HBD 2, PSA 84.86, QED 0.86
Compound (SMILES): CC(C)n1c(N2CCN(C(=O)c3cccs3)CC2)nc2ccccc21
InChIKey: MHHTWKBDNUUNRL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.48, ALogP 3.64, HBA 5, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN(C)CC1OCCO1
InChIKey: KZZIPHZUEVQSHR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.4, ALogP 1.21, HBA 7, HBD 2, PSA 102.12, QED 0.7
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: BXPLERLAOZCPCS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1000000 nM (pChEMBL 3)
Descriptors: MW 462.5, ALogP 4.27, HBA 6, HBD 2, PSA 102.79, QED 0.38
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)nn1
InChIKey: CATUHLOREXQBLO-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.25, ALogP 1.5, HBA 5, HBD 0, PSA 57.01, QED 0.75
Compound (SMILES): COCCNc1cc(C)nc2cc(-c3ccc(C)cc3)nn12
InChIKey: LOSVVVVBONSYEC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 296.37, ALogP 3.07, HBA 5, HBD 1, PSA 51.45, QED 0.74
Compound (SMILES): O=C(Nc1cccn2ncnc12)c1ccc(Cl)cc1Cl
InChIKey: DXZACKWREOIBEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.14, ALogP 3.29, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CNCC2CCCCC2)c1.O=C(O)C(=O)O
InChIKey: NKWGOTMXUGZGQX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 9976.3 nM (pChEMBL 5)
Descriptors: MW 353.49, ALogP 2.05, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1
InChIKey: XJKKSBPFVAILDI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.56, ALogP 3.39, HBA 6, HBD 1, PSA 92.26, QED 0.43
Compound (SMILES): CCCCC(=O)NC(=S)NNC(=O)c1ccc(OC)cc1
InChIKey: JGPOMADTJWAHLY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.39, ALogP 1.52, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): O=C(N1CCN(c2cccc(Cl)c2)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZEGYRNJAMYUBAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.36, ALogP 3.65, HBA 4, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): CCN(CC)c1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIKey: KBXMQGWYLAULEO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.3, ALogP 3.4, HBA 4, HBD 0, PSA 41.91, QED 0.87
Compound (SMILES): COc1ccc(CCNC(C)CCc2ccc(OC)cc2)cc1
InChIKey: CVNUMLMIVJNQST-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate WMJ22)(HIV-1)
UniProt: P05866
Assay: PUBCHEM_BIOASSAY: Dose response biochemical assay to identify inhibitors of the HIV Rev - RRE RNA interaction (disruption of protein-RNA interaction). (Class of assay: confirmatory) [Related pubchem assays: 837, 704 ]
Measurement: IC50 > 79370 nM (pChEMBL 4.099999904632568)
Descriptors: MW 313.44, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1
InChIKey: TUIVKMJOAKYKTQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 438.51, ALogP 2.96, HBA 6, HBD 1, PSA 87.64, QED 0.64
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1C
InChIKey: YUWCBXJBWVRDOF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.47, ALogP 4.26, HBA 5, HBD 2, PSA 118.41, QED 0.45