lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(C)NC(=O)c1cc(-c2ccc(O)cc2)on1
InChIKey: BOYDVUHHJJVJDC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.29, ALogP 1.81, HBA 5, HBD 2, PSA 84.59, QED 0.87
Compound (SMILES): Cl.O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: PIYVERAPOAZRBM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.37, ALogP 3.05, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccc(Cl)cc2)CC1
InChIKey: CREWBZNTQFJRTK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 679.78 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.9, ALogP 4.05, HBA 5, HBD 0, PSA 68.34, QED 0.63
Compound (SMILES): CCN1C(=O)/C(=C/C=C2/SCCN2C)SC1=S
InChIKey: WBOILOFIBGGYFC-MVTUOISNSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.45, ALogP 2.27, HBA 5, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: AXKBRGLGTKIITM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 412.54, ALogP -0.03, HBA 6, HBD 1, PSA 82.19, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIKey: JQSVJWDWKIOUGI-HMAPJEAMSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 509.54, ALogP 3.24, HBA 7, HBD 2, PSA 148.62, QED 0.28
Compound (SMILES): CCCn1c(-c2cccs2)nc2ccccc21
InChIKey: KVWROADNCYIZDV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 242.35, ALogP 4.17, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): COC(=O)c1cc(NC2c3ncccc3C(=O)N2Cc2ccccc2)cc(C(=O)OC)c1
InChIKey: KYOYDVGDJGSSGE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 431.45, ALogP 3.42, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): CC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccccc1
InChIKey: VFIALPUYBASCKA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.34, ALogP 2.92, HBA 6, HBD 1, PSA 103.2, QED 0.55
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3cccc4ccccc34)CC2c2ccccc2O)n1
InChIKey: DDHXAPCCOMTKHJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.47, ALogP 4.66, HBA 7, HBD 1, PSA 113.86, QED 0.35
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nc2c(s1)CCCC2
InChIKey: VGUPKMONIYFBLG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.57, ALogP 3.05, HBA 6, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): c1cc2c(cn1)cnc1cscc12
InChIKey: OHDFAXVXAMAICU-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 186.24, ALogP 2.84, HBA 3, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): CC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)n1cc(Cl)cn1
InChIKey: SRFXZBVHYQPYLN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.95, ALogP 0.15, HBA 11, HBD 2, PSA 148.13, QED 0.41
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c(C)n(N2C(=O)CSC2=S)c1C
InChIKey: YHHKGTMMDCCQAS-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.45, ALogP 1.95, HBA 8, HBD 0, PSA 77.84, QED 0.58
Compound (SMILES): COc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1
InChIKey: VTNZUROOVLDITC-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 = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.35, ALogP 1.66, HBA 7, HBD 2, PSA 114.08, QED 0.87
Compound (SMILES): CCc1nc2c(c(SC)nn2-c2ccccc2)c(N)c1C(=O)OC
InChIKey: YNFUUHPPMDSTDR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.42, ALogP 3.07, HBA 7, HBD 1, PSA 83.03, QED 0.58
Compound (SMILES): O=C1NNC(c2ccccc2)=N/C1=C\c1ccco1
InChIKey: PPTRSIGIWWCUQL-XFXZXTDPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.26, ALogP 1.7, HBA 4, HBD 2, PSA 66.63, QED 0.8
Compound (SMILES): CC(=O)CCc1c(O)nc2c(C)cccc2c1C
InChIKey: ZBQQMRRWZNQLOE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.31, ALogP 3.08, HBA 3, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccccc3)o2)c2ccc(C)cc21
InChIKey: AYQGFKIZSAKEBZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.52, ALogP 5.37, HBA 5, HBD 0, PSA 59.23, QED 0.55
Compound (SMILES): CCn1c(O)c(N=Nc2ccc3ccccc3n2)c2ccccc21
InChIKey: XGWKBJCMGQNSHV-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 316.36, ALogP 5.33, HBA 5, HBD 1, PSA 62.77, QED 0.52
Compound (SMILES): Clc1ccc(-c2cn3cccnc3n2)cc1Cl
InChIKey: WOBQGTFLIRGWOE-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 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): S=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2
InChIKey: HPIYQYYPCDEZBX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.37, ALogP 3, HBA 5, HBD 2, PSA 60.98, QED 0.82
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: XHYFSGABAWEPAH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.46, ALogP 3.08, HBA 6, HBD 1, PSA 96.65, QED 0.58
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3cc(C)ccc3C)CC2)c1.Cl
InChIKey: XROIRWSRCVXIJY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.55, ALogP 3.86, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)c2c(F)cccc2Cl)n(-c2nc3ccccc3[nH]2)n1
InChIKey: GSJAVDQBOSAGQM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.79, ALogP 4.1, HBA 4, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): CC(C)N1C(=O)CC2(CC[N+](C)(CCOC(=O)C(c3ccccc3)c3ccccc3)CC2)C1=O.[I-]
InChIKey: YSSUWGLFUDTFJM-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.6, ALogP 3.76, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1
InChIKey: XVUOIWIIQVGWAJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 463.4, ALogP 4.1, HBA 8, HBD 1, PSA 158.75, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)N3CCN(c4ccccn4)CC3)nc3ncccc3c2=O)cc1
InChIKey: GGCXLVNOCFXBMS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.56, ALogP 2.52, HBA 8, HBD 0, PSA 93.45, QED 0.4
Compound (SMILES): COc1ccc(C(=O)c2oc3ccc(Br)cc3c2NC(C)=O)cc1
InChIKey: WXAKWFRQGLOBMF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.22, ALogP 4.39, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21
InChIKey: IQQGVWIQIVVVAP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.63, ALogP 3.2, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): COc1cccc(/C=C/c2ccc3ccccc3n2)c1OC(C)=O
InChIKey: APIFINQJILNNHK-ACCUITESSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 4.34, HBA 4, HBD 0, PSA 48.42, QED 0.53
Compound (SMILES): CC(C)n1cnc2cc(NCc3ccco3)ccc21.Cl
InChIKey: GNTOJWAABRKPPR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.32, ALogP 3.82, HBA 4, HBD 1, PSA 42.99, QED 0.77
Compound (SMILES): Clc1ccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(Cl)c1
InChIKey: YEEMMWPOAWHNOS-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCC3)cc1C
InChIKey: YYIYXEPVLATWBB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.43, ALogP 3.02, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: XSOWAAHXHRWQCS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 255.79, ALogP 3.58, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1
InChIKey: BKDOYQAYQBPWCW-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4365 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.34, ALogP 5.51, HBA 5, HBD 1, PSA 42.74, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1
InChIKey: JJFHYFRHANDDTO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.44, ALogP 3.57, HBA 6, HBD 2, PSA 79.38, QED 0.88
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccccc3)nc12
InChIKey: JLOBHBFPMZARDU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 365.23, ALogP 4.55, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1
InChIKey: FXSYTBRKDHBDOL-QHELBMECSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pathway in Fluorescent format. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 466.93, ALogP 3.12, HBA 5, HBD 2, PSA 114.09, QED 0.66
Compound (SMILES): O=C(CSc1cnc2ccccc2n1)NC1CCCC1
InChIKey: QADNPUCBWXZTLN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.39, ALogP 2.78, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): CC1CC(C)CN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)C1
InChIKey: XKHRTLPWIFWDAK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.34, ALogP 2.29, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3c(C)nn(Cc4ccccc4Cl)c3C)CC2)c1C
InChIKey: XKHVVWZVFWUZDX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.99, ALogP 4.78, HBA 4, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2OC)cc1
InChIKey: FTWWXBRJAWFLBD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 445.48, ALogP 3.64, HBA 7, HBD 1, PSA 91.68, QED 0.47
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2ccccc2-c2ccccc2)c(OC)c1
InChIKey: XYXKHGAQYACMPR-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 390.48, ALogP 4.44, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cn2)CC1
InChIKey: ARRKLZLOSBNCGW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.59, ALogP 2.43, HBA 5, HBD 1, PSA 96.6, QED 0.74
Compound (SMILES): Cc1ccc(NC2=NCC(Cc3ccc(Br)cc3)S2)cc1
InChIKey: KTKSHXRVVYJJPI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.31, ALogP 4.88, HBA 3, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: YKAPTNHJXOXVNR-UKTHLTGXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.3, ALogP 2.97, HBA 5, HBD 1, PSA 109.17, QED 0.39
Compound (SMILES): NC1=C(c2ccc(Br)cc2)C(=O)C2CCc3ccccc3N12
InChIKey: SOAYNLAFYDGCPV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.24, ALogP 3.48, HBA 3, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): Oc1c(C(c2ccco2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12
InChIKey: POXMPAGVAMHLHD-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 471.59, ALogP 4.59, HBA 8, HBD 1, PSA 70.04, QED 0.39
Compound (SMILES): CCSc1nc(-c2cccnc2)ccc1C#N
InChIKey: MSKVKMKKCBYFHJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.32, ALogP 3.13, HBA 4, HBD 0, PSA 49.57, QED 0.77
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)c1
InChIKey: XQLWZVPEHAQDNU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccs1
InChIKey: VUYSZSSFJKWRMX-GXDHUFHOSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 268.34, ALogP 3.55, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CC(C)CCn1c(=O)c2ccccc2n2c(CCl)nnc12
InChIKey: JLDUIAOAHGOFFT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.78, ALogP 2.83, HBA 5, HBD 0, PSA 52.19, QED 0.7
Compound (SMILES): Cc1ccc(Nc2ncccc2C(N)=O)cc1
InChIKey: QSBJMVSZUKBBIL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 227.27, ALogP 2.23, HBA 3, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1
InChIKey: CCKCODMYWHWMDN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.33, ALogP 3.04, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): CCCCn1nc2cc(C(=O)NCCCCc3ccccc3)ccc2c1OCC
InChIKey: WMJOMUNZUSDHGZ-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.53, ALogP 4.99, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): Cc1csc(C(C#N)C(=O)c2cc3ccccc3o2)n1
InChIKey: FBYGGEYDBMOXST-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.32, ALogP 3.69, HBA 5, HBD 0, PSA 66.89, QED 0.69
Compound (SMILES): Cn1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: FOQIDWRIGLTMJC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 492.02, ALogP 3.63, HBA 6, HBD 1, PSA 62.51, QED 0.42
Compound (SMILES): Cc1nc(N2CCC(C(N)=O)CC2)c2c(-c3cccs3)csc2n1
InChIKey: JOPVMTPXKOAVLA-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 3314 nM (pChEMBL 5.480000019073486)
Descriptors: MW 358.49, ALogP 3.43, HBA 6, HBD 1, PSA 72.11, QED 0.78
Compound (SMILES): CCN=c1ccccc(-c2ccc3ccccc3n2)c1O
InChIKey: PCBOSNNSAJGHGY-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.34, ALogP 3.53, HBA 3, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): CCOC(=O)CSc1nnc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1
InChIKey: HDCQTICIZFJLNY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.39, ALogP 2.26, HBA 11, HBD 1, PSA 167.46, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(OCc2ccccc2)cc1
InChIKey: LAKFNQDTQMMYJV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 11408 nM (pChEMBL 4.940000057220459)
Descriptors: MW 321.35, ALogP 4.66, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): COc1cc(CNCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl.Cl
InChIKey: XDIWTUZLHKDILX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.69, ALogP 4.32, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RTMGAZOBTQDKTJ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2819 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.5, ALogP 2.85, HBA 7, HBD 1, PSA 121.98, QED 0.55
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CCC3CCCC3)c2)cc1
InChIKey: RNBJHTQJMIMQOJ-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 432.54, ALogP 4.41, HBA 5, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccccc1)N1CCc2ccccc2C1
InChIKey: WYKYCCKMAKJLJK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.47, ALogP 3.58, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Fc1ccc(NC(S)=Nc2ccc3nccnc3c2)cc1
InChIKey: PTEDSCHBRIHXPK-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 298.35, ALogP 3.8, HBA 3, HBD 2, PSA 50.17, QED 0.43
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)o1
InChIKey: WQYVSCOZKKSBGE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.2, ALogP 3.63, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCC1(COC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)COC1
InChIKey: JFLAPZMXQYHEAU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.29, ALogP 3.08, HBA 4, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2F)s1)c1cc2ccccc2o1
InChIKey: GUVUZWJEJZEHCO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.45, ALogP 5.14, HBA 7, HBD 1, PSA 68.02, QED 0.37
Compound (SMILES): CCOC(=O)CSC1=NC(=O)/C(=C\c2ccc(OC(C)=O)cc2)S1
InChIKey: WZXDTGAMXTVSDJ-MDWZMJQESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.43, ALogP 2.88, HBA 7, HBD 0, PSA 82.03, QED 0.45
Compound (SMILES): O=S1(=O)C=C(Oc2ccc3ccccc3c2)c2ccccc21
InChIKey: QWCWVNFIUXCSGG-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.36, ALogP 4, HBA 3, HBD 0, PSA 43.37, QED 0.72
Compound (SMILES): C[n+]1c2n(c3ccccc31)N=C(c1ccc(-c3ccccc3)cc1)CS2.[Br-]
InChIKey: HHTYCRLXIOWRMC-UHFFFAOYSA-M
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 28470 nM (pChEMBL 4.546000003814697)
Descriptors: MW 356.47, ALogP 4.49, HBA 3, HBD 0, PSA 21.17, QED 0.48
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: LZLNKUOKRDTAMR-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 304.73, ALogP 3.77, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1nc(-c2ccccc2)no1
InChIKey: NFGHBYLLLGUJKU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.82, ALogP 4.28, HBA 6, HBD 1, PSA 94.05, QED 0.54
Compound (SMILES): Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C
InChIKey: ZBLIMKSVGLGLPP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 531.63, ALogP 5.04, HBA 5, HBD 2, PSA 108.72, QED 0.31
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c([N+](=O)[O-])n1
InChIKey: AREVKEBADYHPSS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.89, ALogP 5.12, HBA 6, HBD 1, PSA 94.36, QED 0.41
Compound (SMILES): NN=C(S)Nc1ccc(Cl)cc1
InChIKey: GFTWJLUVFRTLIL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 201.68, ALogP 1.91, HBA 2, HBD 3, PSA 50.41, QED 0.21
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: RHFBQAJZKIOCJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.52, ALogP 4.31, HBA 5, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CCC(Sc1nc(O)c(C#N)c(-c2ccccc2)n1)C(=O)Nc1cc(C)on1
InChIKey: VVBCWLLJGBQNOA-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.44, ALogP 3.53, HBA 8, HBD 2, PSA 124.93, QED 0.48
Compound (SMILES): Cc1ccccc1CSCCNC(=O)Nc1ccccc1
InChIKey: ATICJJUNAURULO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.43, ALogP 4.05, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1ccc(C)c(-c2csc(N)c2C(=O)OC(C)C)c1
InChIKey: UPTKWNNLRCNHDB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 289.4, ALogP 4.18, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CCCC2)c(Cl)c1
InChIKey: KBDARSJTMSJEPB-XBXARRHUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.27, ALogP 5.15, HBA 4, HBD 1, PSA 75.48, QED 0.42
Compound (SMILES): OCc1ccc[n+](/C(C([S-])=Nc2cccc3ccccc23)=C(/O)c2ccc(Cl)s2)c1
InChIKey: YEVBWHHMQMSXBI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.99, ALogP 5.5, HBA 5, HBD 2, PSA 56.7, QED 0.14
Compound (SMILES): Cc1cc(Nc2cccc(F)c2)nc(-c2ccccc2O)n1
InChIKey: HFJJEFNDODKUER-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 295.32, ALogP 4.04, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Nc1ccc(N=Nc2ccccc2Cl)c(N)n1
InChIKey: FMSVBEHFAIKRNX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.69, ALogP 3.31, HBA 5, HBD 2, PSA 89.65, QED 0.8
Compound (SMILES): CN(C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O)C1CCS(=O)(=O)C1
InChIKey: AHASJIZTACJIMC-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.48, ALogP 1.83, HBA 6, HBD 1, PSA 100.62, QED 0.8
Compound (SMILES): O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1cccnc1
InChIKey: YORPBKORBDTJQU-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 372.38, ALogP 3.87, HBA 5, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=S)NC1=O
InChIKey: SAZFAAWUKLWTJX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.41, ALogP 1.46, HBA 5, HBD 2, PSA 76.02, QED 0.5
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nc3ccccc3s2)c(=O)[nH]c1=O
InChIKey: NNEKERQDRNLELW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 376.46, ALogP 2.11, HBA 8, HBD 2, PSA 110.84, QED 0.5
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2c(C)cccc2n1C
InChIKey: LYXSQONNDSHWLO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.48, ALogP 2.26, HBA 7, HBD 1, PSA 97.02, QED 0.61
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccco1
InChIKey: FRQHKTUZOLVJJE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.37, ALogP 3.29, HBA 4, HBD 2, PSA 86.54, QED 0.74