lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(c2cccc(Cl)c2)Cc2nc(N3CCN(c4ccccc4)CC3)ncc21
InChIKey: LIRXFBXUQRJWMZ-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 418.93, ALogP 4.37, HBA 5, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCN1CCOCC1.O=C(O)C(=O)O
InChIKey: KGOOTNWPMQHTCZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.49, ALogP 3.25, HBA 6, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC2)cc1
InChIKey: PCBKNPBCBVSLBT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.42, ALogP 1.67, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccc(F)cc1
InChIKey: YJWNZXCKCBKZDT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 545.9, ALogP 4.92, HBA 5, HBD 1, PSA 109.62, QED 0.25
Compound (SMILES): O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCCC1
InChIKey: SINXQHBCJRIMRF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.34, ALogP 3.65, HBA 4, HBD 0, PSA 50.5, QED 0.7
Compound (SMILES): COCCNC(=O)Cn1nc(-c2ccccc2OC)ccc1=O
InChIKey: ADOWHSVOAOSWKG-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 317.35, ALogP 0.68, HBA 6, HBD 1, PSA 82.45, QED 0.76
Compound (SMILES): Fc1ccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)cc1
InChIKey: QPZFOPHCYYAYTC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.35, ALogP 4.51, HBA 7, HBD 0, PSA 69.36, QED 0.48
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)C(NC(N)=O)C(C)CC)cc1
InChIKey: ICRMLBYCFDHVIN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.53, ALogP 1.5, HBA 5, HBD 5, PSA 159.49, QED 0.36
Compound (SMILES): CCCC/C=C1\CCc2c([nH]c3ccccc23)C1=O
InChIKey: HIRJGKQQMRYEBB-KPKJPENVSA-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 253.34, ALogP 4.41, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): Cc1cc(C(=O)NC(C)c2ccccc2)c2cc(F)ccc2n1
InChIKey: VHMRUQPUGCNBSP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 308.36, ALogP 4.17, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1cccc(OCC(=O)O/N=C(\N)c2ccccn2)c1C
InChIKey: XINOXHGODXHFOY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.33, ALogP 1.94, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: BMZWCKKORAOHAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.45, ALogP 4.96, HBA 3, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: CSEYHSQJQFNHOT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.12, ALogP 5.06, HBA 2, HBD 0, PSA 36.68, QED 0.77
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1
InChIKey: XWJHRPZXVCPONV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.6, ALogP 4.32, HBA 9, HBD 1, PSA 103.41, QED 0.32
Compound (SMILES): COc1ccccc1NC1=C(C(N)=O)C(=N)C(C(=O)Nc2cccc(Cl)c2Cl)S1
InChIKey: KTGQXHGUDQLWQK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.34, ALogP 3.88, HBA 6, HBD 4, PSA 117.3, QED 0.53
Compound (SMILES): CSc1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1
InChIKey: OFDCXMXWLWCHRC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.39, ALogP 3.64, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): CCc1ccc(-c2nc(CSCC(=O)N3CCN(c4ncccn4)CC3)c(C)o2)cc1
InChIKey: RMDAYCQLQQZYFS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.57, ALogP 3.58, HBA 7, HBD 0, PSA 75.36, QED 0.56
Compound (SMILES): Clc1ncn(CCOc2ccccc2)c1Cl
InChIKey: FBPVSUZCWUZRPO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.12, ALogP 3.27, HBA 3, HBD 0, PSA 27.05, QED 0.84
Compound (SMILES): O=C(O)C(=O)O.OC(COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCCC(C(F)(F)F)C1
InChIKey: QWPUUMKUORTDSD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.43, ALogP 4.71, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): C=CCNC(=O)c1ccc(S(=O)(=O)CC)c(Cl)c1Cl
InChIKey: NMDRJAIJCDCSQA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.21, ALogP 2.7, HBA 3, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): O=C(CC(C(=O)O)c1ccccc1)c1cccs1
InChIKey: CUDYWZUJKVKFHB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.31, ALogP 3.19, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CCN(CC)c1ccc2cc(C(N)=O)c(=O)oc2c1
InChIKey: IFINBKWRDJSEGA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.29, ALogP 1.74, HBA 4, HBD 1, PSA 76.54, QED 0.85
Compound (SMILES): CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)N(C)c1ccccc1
InChIKey: UOHZLIUVBLPKBT-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 351.37, ALogP 1.87, HBA 7, HBD 0, PSA 90.21, QED 0.65
Compound (SMILES): Cc1cccc(OCCSCc2nc3ccccc3[nH]2)c1
InChIKey: ASHAMCREPXTDMT-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.41, ALogP 4.18, HBA 3, HBD 1, PSA 37.91, QED 0.69
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2CCCO)n1
InChIKey: WTKGKMFCCKUNTN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.54, ALogP 2.89, HBA 10, HBD 3, PSA 131.84, QED 0.27
Compound (SMILES): CCCCC(C(=O)NC(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: PAAKVALAHQMBGN-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 393.44, ALogP 2.87, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(Cl)s1
InChIKey: PIPQIFNHBHQVEK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.73, ALogP 2.54, HBA 4, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)c2csc(N3CCCCC3)n2)cn1
InChIKey: LEJOKWXJVPQFKF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.41, ALogP 2.27, HBA 8, HBD 0, PSA 85.28, QED 0.61
Compound (SMILES): COC(=O)c1ccc(COC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1
InChIKey: VMLJGLLMGNKSJR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.48, ALogP 5.47, HBA 6, HBD 0, PSA 78.63, QED 0.34
Compound (SMILES): CCOC(=O)CNC(=O)c1sc(NC(=O)c2ccccc2)nc1C
InChIKey: JNWSTEWIXVHYNR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.4, ALogP 2, HBA 6, HBD 2, PSA 97.39, QED 0.78
Compound (SMILES): O=C1CCCN1CC(CN1CCOCC1)Sc1nnnn1-c1ccccc1
InChIKey: ZJDOKZPRPXXILV-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.5, ALogP 1.08, HBA 8, HBD 0, PSA 76.38, QED 0.66
Compound (SMILES): CCOC(=O)CSc1nc(CC)nc2ccccc12
InChIKey: GYWWQCMUVOLXSR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 276.36, ALogP 2.85, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc(Cl)cc1
InChIKey: VLXPSZPWZNYXJK-KRWDZBQOSA-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 404.85, ALogP 2.94, HBA 5, HBD 2, PSA 107.72, QED 0.62
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccccc3F)CC2)cc1.O=C(O)C(=O)O
InChIKey: FFZYXEFIPGEJCC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.41, ALogP 3.45, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCOC(=O)CCSc1nc(C)c2cc(C)ccc2n1
InChIKey: AZBLXNADLGOLFO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.39, ALogP 3.29, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCCCC1)NCc1ccccc1
InChIKey: AGAQSTUPGPBAPX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.59, ALogP 3.21, HBA 6, HBD 1, PSA 84.3, QED 0.41
Compound (SMILES): O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccn(Cc2ccccc2)c1)c1ccccc1
InChIKey: BYIWWRAOKFARNC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.52, ALogP 4.15, HBA 5, HBD 0, PSA 82.83, QED 0.37
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)cc1
InChIKey: MSQBFQCMPMQZRX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2336 nM (pChEMBL 5.630000114440918)
Descriptors: MW 540.62, ALogP 3.48, HBA 7, HBD 2, PSA 104.11, QED 0.44
Compound (SMILES): CCOC(=O)c1cn(CC)c2c(ccc3ccccc32)c1=O
InChIKey: YYKQUYKSNNBFHJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 295.34, ALogP 3.35, HBA 4, HBD 0, PSA 48.3, QED 0.55
Compound (SMILES): COc1cc(/C=C(\NC(C)=O)C(=O)N2CCCCC2)ccc1OC(C)=O
InChIKey: NBYLOZURGYNRBU-WJDWOHSUSA-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 360.41, ALogP 2.11, HBA 5, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): O=[N+]([O-])c1c(O)nc(O)nc1/C=C/c1ccc2c(c1)OCO2
InChIKey: DDMIGSXWDRQILX-HNQUOIGGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.23, ALogP 1.7, HBA 8, HBD 2, PSA 127.84, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)C(Cl)c2ccccc2)no1
InChIKey: WIROTDJNVBQVLU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.69, ALogP 2.9, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): CCOC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: GZSJSSJXHBGZLW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.47, ALogP 2.42, HBA 7, HBD 0, PSA 106.82, QED 0.31
Compound (SMILES): Cc1ccc(Cn2c(=O)c3cccnc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: FKOYRLUWJUDSJD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.44, ALogP 3.57, HBA 6, HBD 1, PSA 85.99, QED 0.49
Compound (SMILES): N#CCSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: VACVUWMDFGQCIU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.38, ALogP 3.72, HBA 7, HBD 1, PSA 80.06, QED 0.57
Compound (SMILES): CSc1nnc(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)s1
InChIKey: POWPXUKZIIURCK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 386.51, ALogP 3.27, HBA 10, HBD 2, PSA 109.09, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)N(Cc1ccc(Br)cc1)c1ccccc1
InChIKey: BKVRRWVZRXJIJA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.28, ALogP 3.26, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2cn3cc(Cl)ccc3n2)cc1
InChIKey: RFLWGSKFCPCEHC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.87, ALogP 3.69, HBA 4, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): COCCNc1oc(-c2ccc(C)cc2)nc1C#N
InChIKey: JWWHBLZMDASIOB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.29, ALogP 2.58, HBA 5, HBD 1, PSA 71.08, QED 0.83
Compound (SMILES): COc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(OC)c1
InChIKey: WCXFKGAZGVQTNA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.49, ALogP 1.9, HBA 6, HBD 3, PSA 122.83, QED 0.58
Compound (SMILES): CCOC(=O)c1cc2c(N)c(C(=O)c3cc(C#N)c(SC)nc3C)sc2nc1C
InChIKey: DKOWKSFHHMPDFF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.52, ALogP 3.89, HBA 9, HBD 1, PSA 118.96, QED 0.37
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2ccc(C)cc2)c1
InChIKey: PQXUXTRUEFFEMJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.49, ALogP 4.73, HBA 7, HBD 1, PSA 90.41, QED 0.33
Compound (SMILES): Cl.N=c1sccn1CC(=O)N(CCc1ccccc1)CCc1ccccc1
InChIKey: WCGYVUMBNSPMPG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.5, ALogP 3.34, HBA 4, HBD 1, PSA 49.09, QED 0.65
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(Cl)s2)c2oc3ccccc3c2n1
InChIKey: ZSKBJSRYHVODTH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.87, ALogP 5.37, HBA 6, HBD 0, PSA 55.99, QED 0.27
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: NRVMTZITPSLYIN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.33, ALogP 2.18, HBA 6, HBD 1, PSA 105.44, QED 0.67
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CN1C(=O)CCC1=O
InChIKey: RZSXNVKVRDVWKN-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  877.12 nM (pChEMBL 6.057000160217285)
Descriptors: MW 325.16, ALogP 1.85, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCC(C)C(=O)Nn1c(C2CC2)nc2cc(OC)c(OC)cc2c1=O
InChIKey: WPJZGWFFBYAEKU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.4, ALogP 2.41, HBA 6, HBD 1, PSA 82.45, QED 0.87
Compound (SMILES): CCO.COc1ccc(CNc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1OC
InChIKey: ISDWZLXZFPPMNI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.9, ALogP 5.37, HBA 5, HBD 1, PSA 48.31, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cl)c3)sc2c1
InChIKey: DPXWFZMKODZKKG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.85, ALogP 3.61, HBA 5, HBD 1, PSA 76.13, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)c2ccc3[nH]cnc3c2)n1
InChIKey: TZFAAIKGWLSVGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.31, ALogP 2.58, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)o2)c(C)c1
InChIKey: QPKWNEWUSVXGHE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.45, ALogP 4.27, HBA 6, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): CCOC(=O)C1CCCN(Cc2cccs2)C1
InChIKey: ULKSOVUNGLZHNE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.37, ALogP 2.52, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)N1CCOCC1
InChIKey: BWKZQQIBVRHDAV-MDWZMJQESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.33, ALogP 0.75, HBA 5, HBD 1, PSA 77.1, QED 0.83
Compound (SMILES): Sc1nnc(CSCCOc2ccc(Cl)cc2Cl)o1
InChIKey: UHSRBUVMLVJEMW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.25, ALogP 3.98, HBA 6, HBD 1, PSA 48.15, QED 0.64
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: IPRDDSCWYHZPRO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.43, ALogP 2.66, HBA 9, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)COc2ccccc2C)c1
InChIKey: JLTOEMICEKLSFN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.34, ALogP 2.97, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): Cc1[nH]c2c(Br)cccc2c1[C@H]1[C@@H](CC#N)C1(C)C
InChIKey: XBXMATSTHLYKNO-BXUZGUMPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.23, ALogP 4.89, HBA 1, HBD 1, PSA 39.58, QED 0.84
Compound (SMILES): CNc1cnn(-c2ccc(C)cc2)c(=O)c1Sc1ccc(C)cc1
InChIKey: DQHPAYGRKMXPED-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.45, ALogP 4.04, HBA 5, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(c2ncccn2)CC1
InChIKey: BDQPCCJLAUHFSX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.4, ALogP 2.05, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cc1cc2oc3cc(NCCC4CCCN4C)ccc3c(=O)c2cc1C
InChIKey: SIDMMKXHVPHVOG-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 350.46, ALogP 4.46, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): CCCCc1nc2cc(C(=O)N3CCCC(OCCC)C3)ccc2o1
InChIKey: GKQFNYVAXKKZFJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.46, ALogP 4.2, HBA 4, HBD 0, PSA 55.57, QED 0.76
Compound (SMILES): COCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O
InChIKey: GWMIOXCYENRTSE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.55, ALogP 1.87, HBA 6, HBD 1, PSA 97.71, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1Cl
InChIKey: ZDNUXKIAIPOJLN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.7, ALogP 2.65, HBA 7, HBD 1, PSA 120.91, QED 0.48
Compound (SMILES): Cc1ccc(N(Cc2ccc(C(=O)NCCSc3ccccn3)cc2)S(C)(=O)=O)cc1C
InChIKey: PXCDJKQKYFMLPW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.63, ALogP 4.19, HBA 5, HBD 1, PSA 79.37, QED 0.38
Compound (SMILES): Cc1cccc(-n2c(C)cc(C)c(C#N)c2=O)c1
InChIKey: GDQXZPPXMQSLIG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.29, ALogP 2.63, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccccc2)ccc1OC
InChIKey: VZUBPQBVEJJNDV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.4, ALogP 4.98, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Cc1cc(N2CCOCC2)nc(SCc2c(Cl)cccc2Cl)n1
InChIKey: WYCRDHRMIQNYRB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.31, ALogP 4.22, HBA 5, HBD 0, PSA 38.25, QED 0.6
Compound (SMILES): CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCN(CC)CC
InChIKey: DQZJUYCSCDLQCB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.6, ALogP 4.15, HBA 7, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nn(CC(=O)N2CCOCC2)c(=O)c2ccccc12
InChIKey: ATXSQMQXUZBZPT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 0.56, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1)c1ccccc1OCC(=O)N1CCCCC1
InChIKey: UCRXMZKVNJFAAU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.43, ALogP 3.01, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CN(NS(C)(=O)=O)c1ncc(C(F)(F)F)cc1Cl
InChIKey: NJLAWKXFFMAQLJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.69, ALogP 1.65, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(Cc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: WHVAEZWIXBMMGG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.34, ALogP 0.51, HBA 6, HBD 2, PSA 101.78, QED 0.73
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: GFQHYNGBJJHSEH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.53, ALogP 3.49, HBA 5, HBD 2, PSA 115.04, QED 0.49
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: CWZUXJYUQYXXFI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.99, ALogP 2.18, HBA 4, HBD 1, PSA 72.96, QED 0.78
Compound (SMILES): CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
InChIKey: FBOCQEUIXUUCPV-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 390.79, ALogP 0.31, HBA 9, HBD 1, PSA 121, QED 0.6
Compound (SMILES): COc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: LARZJWOLUMSEIB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.48, ALogP 2.75, HBA 6, HBD 0, PSA 82.14, QED 0.7
Compound (SMILES): Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@H](C(=O)O)C(C)C)c(C)c12
InChIKey: GXCHUCIRKWIGNA-SFHVURJKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.42, ALogP 3.23, HBA 5, HBD 2, PSA 109.75, QED 0.65
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIKey: ZBTVISRRWMOHFW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.34, ALogP -0.25, HBA 7, HBD 1, PSA 115.57, QED 0.76
Compound (SMILES): COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)cc(OC)c1
InChIKey: DSIBBSBHANWVIS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.53, ALogP 2.88, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(C(=O)NN)n2)cc1
InChIKey: VCNKWJYUMPASMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.3, ALogP 1.64, HBA 5, HBD 2, PSA 94.04, QED 0.49
Compound (SMILES): O=C(CN1CCC(n2nnc3ccccc32)CC1)Nc1ccc2c(c1)CCC2
InChIKey: KVFOHBOCHUQONA-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 375.48, ALogP 3.2, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccc(F)cc1
InChIKey: SMOSILUUVFRNDJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.83, ALogP 4.14, HBA 4, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)C2COc3ccccc3O2)cc1
InChIKey: NIBQRUYVQIQXHJ-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 348.38, ALogP 1.14, HBA 5, HBD 2, PSA 93.73, QED 0.81