lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3nc(C(C)C)oc3c2)c1C
InChIKey: YDRUFRJYFGYRDO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.38, ALogP 4.82, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CCOc1cc(C(=O)N2CCn3c4c(c5cc(C)ccc53)CCCC42)cc(OCC)c1OCC
InChIKey: ICPQRUUNWQBGEE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.59, ALogP 5.68, HBA 5, HBD 0, PSA 52.93, QED 0.45
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: ZXNPEFHSKIIUFT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 422.93, ALogP 3.22, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): Oc1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: ZHKSHBSAJCOKAP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.4, ALogP 0.99, HBA 9, HBD 2, PSA 95.87, QED 0.83
Compound (SMILES): S=C1N[C@H](c2ccccc2)N[C@H](c2ccccc2)S1
InChIKey: PPCOHTPXMURTDH-KGLIPLIRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.43, ALogP 3.59, HBA 3, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): O=C(CC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCCc1ccccc1
InChIKey: VFGRWEMKKVATEO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 503.03, ALogP 4.98, HBA 5, HBD 1, PSA 74.13, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)NCc1ccccc1
InChIKey: VQUIIXAHUNFXAE-VQHVLOKHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.16, ALogP 3.37, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CCOC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: MQLZXPFZFRWKKY-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 208.22, ALogP 1.35, HBA 3, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): Nc1nnc(C(=O)c2ccccc2N)s1
InChIKey: GJWJCJUGHWXNFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.26, ALogP 0.93, HBA 6, HBD 2, PSA 94.89, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cc2c(s1)-c1c(C)cccc1OC2
InChIKey: DMLRPGRZZZTGJV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.48, ALogP 5.28, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Br)c1cccnc1
InChIKey: QUHHLCVFCBUKCR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.21, ALogP 2.97, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C(c1ccc(C[S+]([O-])c2ccccc2Cl)o1)N1CCN(c2ccccn2)CC1
InChIKey: DJUKKYRXIRWOML-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 429.93, ALogP 3.6, HBA 5, HBD 0, PSA 72.64, QED 0.58
Compound (SMILES): COc1cc(NC(=O)c2cccc(Cl)c2Cl)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: KZLXZWRETVUELN-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 455.3, ALogP 6.25, HBA 4, HBD 2, PSA 80.57, QED 0.37
Compound (SMILES): COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c(OC)c1
InChIKey: LJBSHPVJNGUTEX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 496.59, ALogP 3.27, HBA 7, HBD 2, PSA 109.86, QED 0.4
Compound (SMILES): O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2
InChIKey: QNJKNEUZFUAISQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.99, ALogP 6.46, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): COc1ccccc1OCCn1ccnc1
InChIKey: VOKCLXLRLFCLEW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 218.26, ALogP 1.97, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): CC(C)CCn1c(SCC#N)nc2c(sc3ccccc32)c1=O
InChIKey: YCSBMWZVDGEWST-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 343.48, ALogP 4.27, HBA 6, HBD 0, PSA 58.68, QED 0.51
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(F)cc2)N1Cc1ccccc1
InChIKey: AIPXTGKIFBDKBO-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 332.38, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)C23C(=O)N(C)c2ccccc23)cc1
InChIKey: XZRLASJTJIYONC-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 464.52, ALogP 3.22, HBA 6, HBD 1, PSA 96.38, QED 0.45
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)NCCCCc1ccccc1
InChIKey: XRBFODXBZXCQRR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.84, ALogP 4.25, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): Cc1cc(C(=O)NN)c2cc(Br)ccc2n1
InChIKey: LEBFGWOGYMQWIX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.12, ALogP 1.91, HBA 3, HBD 2, PSA 68.01, QED 0.48
Compound (SMILES): CC1CCCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)C1
InChIKey: KVTSYGFNPCSKHY-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 = 10 nM (pChEMBL 8)
Descriptors: MW 436.51, ALogP 3.25, HBA 6, HBD 0, PSA 88.69, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Nc2ccccc2C(N)=O)c1
InChIKey: CVHQJGPSJKXDAT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.3, ALogP 2.44, HBA 3, HBD 3, PSA 93.45, QED 0.8
Compound (SMILES): Cc1ccc2occ(C3N[C@H](C(=O)O)CS3)c(=O)c2c1
InChIKey: CCXCKWUAHXLOMS-NKUHCKNESA-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 291.33, ALogP 1.89, HBA 5, HBD 2, PSA 79.54, QED 0.88
Compound (SMILES): COc1cccc(NC(=O)C(=O)N2CCOCC2)c1
InChIKey: LXYAURUDWRMULI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.28, ALogP 0.49, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CCOC(=O)c1cncc(C#CCOC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIKey: YUXSGOUEENEIMX-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.33, ALogP 3.76, HBA 6, HBD 1, PSA 86.75, QED 0.6
Compound (SMILES): C#CCNc1ccc([N+](=O)[O-])cc1
InChIKey: FNALKGUNVUXPQS-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 176.17, ALogP 1.64, HBA 3, HBD 1, PSA 55.17, QED 0.43
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nn3cnnc3)c3ccccc3C2=O)cc1
InChIKey: GBMMWRTXIFFINJ-YVLHZVERSA-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 345.36, ALogP 2.36, HBA 6, HBD 1, PSA 80.12, QED 0.58
Compound (SMILES): C=CCn1c(SCC(N)=O)nnc1-c1ccccc1O
InChIKey: OXAKTBQDGMYXDC-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 290.35, ALogP 1.41, HBA 6, HBD 2, PSA 94.03, QED 0.62
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=O)N(CC(=O)OC)C(=O)N2C1=O
InChIKey: YISUNNISSHNLTM-USFMNVFSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 555.59, ALogP 2.87, HBA 7, HBD 0, PSA 121.37, QED 0.31
Compound (SMILES): COc1ccccc1C(NC(C)=O)c1cc(Cl)c2cccnc2c1O
InChIKey: VBZSJOLGJVSKSW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.81, ALogP 3.83, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): Cn1c(Sc2nc3ccccc3n2C)nc2ccccc21
InChIKey: JJYRFIREOPJGBP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.38, ALogP 3.61, HBA 5, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): COCC(C)N=C(S)N1CCN(c2ccccc2Cl)CC1
InChIKey: YYBQAKYDSGAGOA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.88, ALogP 2.78, HBA 3, HBD 1, PSA 28.07, QED 0.52
Compound (SMILES): O=C(NCCOc1ccccc1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1
InChIKey: GRURJWUHFBXIDJ-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 400.91, ALogP 3.32, HBA 3, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl
InChIKey: VIIUCTJYUORQFK-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 316.19, ALogP 5.4, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)NCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)c1
InChIKey: LXWBHTCAQPRLSQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.55, ALogP 2.11, HBA 9, HBD 1, PSA 108.11, QED 0.32
Compound (SMILES): CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21
InChIKey: JSCIWGLKNYMKTO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.47, ALogP 3.05, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCOC(=O)c1c(N)sc2c(O)c(Br)ccc12
InChIKey: CEQMZQRHTXAKGF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.18, ALogP 3.13, HBA 5, HBD 2, PSA 72.55, QED 0.84
Compound (SMILES): CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: XFLCLNBBTOZSBR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 2, HBA 4, HBD 1, PSA 73.99, QED 0.83
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N1CCCCC1
InChIKey: YTAYSTNAUYJKDJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.36, ALogP 3.01, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): COc1cccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: QUMWHIDEOKVKDZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.83, ALogP 3.67, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: HCTOZVXVAGALFI-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 374.4, ALogP 2.54, HBA 8, HBD 0, PSA 86.45, QED 0.36
Compound (SMILES): COC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC(C)C2
InChIKey: MLOCEOZOCMJPTA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.4, ALogP 1.8, HBA 9, HBD 1, PSA 129.25, QED 0.48
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCCC1
InChIKey: WPZYHLRFUZLONC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.23, ALogP 2.94, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CN(CP(=O)(O)CCc1ccccc1)S(C)(=O)=O
InChIKey: HKGLMHCJVOOXAU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.31, ALogP 1.35, HBA 3, HBD 1, PSA 74.68, QED 0.8
Compound (SMILES): C=C(C)CC(Nc1ccc(OC)cc1)c1ccco1
InChIKey: XCCWMCURSMVEQG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.33, ALogP 4.41, HBA 3, HBD 1, PSA 34.4, QED 0.78
Compound (SMILES): CSc1ncc(OCc2ccccc2)c(O)n1
InChIKey: RXBPYORYAKTOPL-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 248.31, ALogP 2.48, HBA 5, HBD 1, PSA 55.24, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cc(F)c(N2CCOCC2)cc1N1CCCCC1
InChIKey: GDQRTWVTWLDEBP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.34, ALogP 2.56, HBA 5, HBD 0, PSA 58.85, QED 0.63
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1
InChIKey: QNXMUPNMRBWDAH-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 314.34, ALogP 3.43, HBA 4, HBD 0, PSA 51.96, QED 0.54
Compound (SMILES): CC(C)(C)N(C=C(Cl)Cl)C(=O)NC1CCCCC1
InChIKey: YPRMVTSNNRPTPX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.24, ALogP 4.41, HBA 1, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1
InChIKey: NWVQGFFBLLOLET-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.37, ALogP 2.16, HBA 5, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): S=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIKey: NHZJPYQLZMECFJ-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 291.2, ALogP 3.02, HBA 2, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): NC1=NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S1
InChIKey: GCQHVQGASMWKHJ-KPKJPENVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.76, ALogP 3.53, HBA 4, HBD 1, PSA 68.59, QED 0.86
Compound (SMILES): CC1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3Br)s2)CC1
InChIKey: WJXOAIYIBNJNFY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.36, ALogP 2.97, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccncc2)c2cccnc2)cc1
InChIKey: DIWITXRHARTABT-AJUUVFNOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 564.64, ALogP 5.27, HBA 7, HBD 2, PSA 119.51, QED 0.24
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3o2)cc1
InChIKey: BXTRLTVKLVQHGT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.4, ALogP 3.39, HBA 8, HBD 0, PSA 83.04, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C(=O)Nc3cccc(C)c3)c2)cc1
InChIKey: UDVUBGXIVWYBAB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 374.44, ALogP 4.44, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): O=CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: YNTKSTNDULJBSL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.26, ALogP 0.33, HBA 4, HBD 0, PSA 59.08, QED 0.72
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cc1
InChIKey: UZBYSHDPMPNKPI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.41, ALogP 1.07, HBA 6, HBD 2, PSA 142.88, QED 0.7
Compound (SMILES): COc1ccnc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIKey: OGOPUMIGNRRDMX-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 331.76, ALogP 1.81, HBA 6, HBD 0, PSA 66.12, QED 0.73
Compound (SMILES): Cc1nnc(SCc2ccc(F)cc2)n1NC/C=C/c1ccccc1
InChIKey: SSSFYHFFKVXNSC-VMPITWQZSA-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 354.45, ALogP 4.27, HBA 5, HBD 1, PSA 42.74, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NC(C)c4ccc5c(c4)OCCO5)c3C2=O)CC1
InChIKey: LEOMUDMXLSBVPS-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 493.56, ALogP 3.53, HBA 6, HBD 1, PSA 97.41, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2nn(C)c3c2COc2ccccc2-3)cc1
InChIKey: YLLKTFVIHPDROH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.4, ALogP 3.41, HBA 6, HBD 1, PSA 82.45, QED 0.7
Compound (SMILES): COc1cc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)ccc1OC(C)=O
InChIKey: BSBGOWMYFJSQAO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.52, ALogP 4.64, HBA 5, HBD 0, PSA 42.01, QED 0.41
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1
InChIKey: PGZXJQIYYBDFMR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.61, ALogP 3.17, HBA 5, HBD 1, PSA 38.82, QED 0.69
Compound (SMILES): CCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: GPRBCSAPOLEMES-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 300.36, ALogP 2.18, HBA 4, HBD 2, PSA 71.33, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](C(=O)O)c1ccccc1
InChIKey: OQXWBQJXLRLGSS-HBMCJLEFSA-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 466.54, ALogP 3.15, HBA 4, HBD 4, PSA 127.84, QED 0.5
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C2(NC(=O)c1ccccc1F)C(F)(F)F
InChIKey: HUYYZIQXTAYAQZ-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 478.42, ALogP 4.69, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=C(NC1CCCC1)C1C2C=CC(C2)C1C(=O)N1CCOCC1
InChIKey: ONHUITOWOIOJSB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.42, ALogP 1.34, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: GYLWAUBGMZGVAV-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 354.48, ALogP 3.92, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Cc1cccc(Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)c1
InChIKey: VBXNNHBNEHZWFQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 349.37, ALogP 2.53, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cc1nnc2c(N3CCN(c4ccccc4F)CC3)nc3ccccc3n12
InChIKey: RZRXYLDNJIODRP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 362.41, ALogP 3.05, HBA 6, HBD 0, PSA 49.56, QED 0.55
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)n1C
InChIKey: HXARGLMWLJQGNP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.52, ALogP 3.09, HBA 5, HBD 1, PSA 73.1, QED 0.69
Compound (SMILES): C=CCn1c(SCc2c(C)noc2C)nc2ccccc2c1=O
InChIKey: BBQQXGCUDCNUCO-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 327.41, ALogP 3.48, HBA 6, HBD 0, PSA 60.92, QED 0.41
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cccc3ccccc23)cc1
InChIKey: NDIALDRSRPLIMZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.43, ALogP 5.27, HBA 2, HBD 2, PSA 33.62, QED 0.39
Compound (SMILES): O=C(CCc1nnc(CCc2ccccc2)o1)NC[C@H]1C[C@H]2C=C[C@H]1C21CC1
InChIKey: YMVYBJOHNRMVBI-GUDVDZBRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.49, ALogP 3.51, HBA 4, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CC1(C)CCCC2=C1CC1C(=O)N(Cc3cccnc3)C(=O)C1C2
InChIKey: BILVMYAYBJSJPI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.42, ALogP 3.48, HBA 3, HBD 0, PSA 50.27, QED 0.62
Compound (SMILES): O=S(=O)(NCC1CC1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: SVSUTJNMQZHAAH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.46, ALogP 1.16, HBA 4, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1ccc2[nH]c(O)nc2c1
InChIKey: ORMPJHSTSLDCHW-FPYGCLRLSA-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 297.29, ALogP 3.06, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1
InChIKey: IQEZKOGXEAKDON-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 292.36, ALogP 3.07, HBA 5, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(=O)c(C#N)c1C
InChIKey: PEPXEKVWZCZSGF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.29, ALogP 1.59, HBA 6, HBD 0, PSA 84.98, QED 0.8
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2cccc(F)c2)c1=O
InChIKey: UZAKJOJCJSOYLQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.35, ALogP 3.07, HBA 6, HBD 1, PSA 118.03, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: CYPZWBGRMIWEBC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.39, ALogP 4.49, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): Cc1ccc(Nc2c(-c3ccco3)nc3ccc(C)cn23)cc1
InChIKey: ONWUANLEZABPOT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.37, ALogP 4.95, HBA 4, HBD 1, PSA 42.47, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(NC(=O)C4CC4)s3)CC2)cc1
InChIKey: NYHRLEZMHRGFLZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.56, ALogP 2.34, HBA 8, HBD 1, PSA 87.66, QED 0.53
Compound (SMILES): COC(=O)CC1=NN(c2nc(C)cc(C)n2)C(=O)C1
InChIKey: GEIGROSBPKCYRF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 262.27, ALogP 0.75, HBA 6, HBD 0, PSA 84.75, QED 0.75
Compound (SMILES): CCOC(=O)C(Cc1cc(C(C)=O)ccc1OCC)C(=O)OCC
InChIKey: KSYVBCXVTHIBJM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.38, ALogP 2.57, HBA 6, HBD 0, PSA 78.9, QED 0.39
Compound (SMILES): CCOC(=O)c1cnn2c(O)cc(C)nc12
InChIKey: GFUZPKGLBRKGLP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.22, ALogP 0.92, HBA 6, HBD 1, PSA 76.72, QED 0.76
Compound (SMILES): CC(=O)N1CCN(c2ccc(Oc3nc(-c4ccccc4)nc4ccccc34)cc2)CC1
InChIKey: DMVSKYJCFOXKPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.5, ALogP 4.76, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): COc1cccc(CNCc2cc(OC)cc(OC)c2)c1.O=C(O)C(=O)O
InChIKey: LZHLRZWGTHDNOU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.36, ALogP 3, HBA 4, HBD 1, PSA 39.72, QED 0.85
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1OCC(F)(F)F)c1cccs1
InChIKey: IMTZHQYHBSJCHG-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 389.38, ALogP 3.43, HBA 6, HBD 1, PSA 81.18, QED 0.72
Compound (SMILES): O=C(Cn1cnc2ccc(Br)cc2c1=O)c1cccs1
InChIKey: XPOWILPBORXHHI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.21, ALogP 3.1, HBA 5, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): Cc1cccc2sc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)s3)nc12
InChIKey: VDTDQEQLKVMDJI-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 460.4, ALogP 3.69, HBA 6, HBD 1, PSA 79.37, QED 0.63