lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)C(=C(Cl)Cl)/C(=C1/NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-]
InChIKey: JVTXHXBNQNEAKP-CZIZESTLSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 468.77, ALogP 4.36, HBA 6, HBD 1, PSA 74.54, QED 0.37
Compound (SMILES): COc1ccc(CC(=O)Nc2nn(C)c3nc4c(C)cccc4cc23)cc1
InChIKey: KSODQWBNOCORLN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.42, ALogP 3.62, HBA 5, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): O=C(OCC1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-FRVBVUGCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): CCOCCCNCc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C
InChIKey: QBWWOBJPSYAHOE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.46, ALogP 4.64, HBA 4, HBD 1, PSA 39.08, QED 0.55
Compound (SMILES): Nc1cccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c1
InChIKey: BQCZGIQILFZTOZ-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 6982 nM (pChEMBL 5.159999847412109)
Descriptors: MW 303.32, ALogP 2.8, HBA 4, HBD 2, PSA 89.42, QED 0.53
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)nc2n1
InChIKey: POOCGZJFEZXCMC-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 396.48, ALogP 3.42, HBA 9, HBD 0, PSA 91.11, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(-c3cccc(C)c3)nc(O)c2C#N)cc1
InChIKey: RGIGGGHDVYENGV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.35, ALogP 3.7, HBA 5, HBD 1, PSA 79.03, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(S(=O)(=O)N(C)C)ccc2C)cc1
InChIKey: NAJGINGKDWOOAW-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 579.75, ALogP 4.52, HBA 8, HBD 1, PSA 104.61, QED 0.22
Compound (SMILES): C(#Cc1ccccc1)C[N+]1(CC#Cc2cccc3ccccc23)CCOCC1.[Br-]
InChIKey: MEIRHKVHUIAZRA-UHFFFAOYSA-M
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 366.48, ALogP 4.09, HBA 1, HBD 0, PSA 9.23, QED 0.49
Compound (SMILES): CCc1ccccc1OCC(=O)Nc1nc(-c2cccnc2)cs1
InChIKey: KEOSSASXNJTLHN-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 339.42, ALogP 3.79, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): COc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1
InChIKey: SIMUVAIJZSHNSI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 259.31, ALogP 1.76, HBA 5, HBD 0, PSA 49.05, QED 0.84
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccco3)cnc21
InChIKey: DVUILMVGYSNGIM-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 329.36, ALogP 1.26, HBA 7, HBD 1, PSA 94.95, QED 0.78
Compound (SMILES): CC(C)CN(CC(C)C)CC(O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: PXIYBXVBWJIZLO-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 463.6, ALogP 3.77, HBA 6, HBD 1, PSA 103.99, QED 0.38
Compound (SMILES): COC(=O)c1cc(-c2c(C)oc3cc(OC(C)C)ccc3c2=O)c(C)o1
InChIKey: OXQCUIBPWSYWPW-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 356.37, ALogP 4.24, HBA 6, HBD 0, PSA 78.88, QED 0.65
Compound (SMILES): Cc1cc(C)nc(NC(=O)/C=C/c2cccs2)c1
InChIKey: BZMGPNPRZNZFNL-AATRIKPKSA-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 258.35, ALogP 3.41, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1nn(C)cc1CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: LVIKUGJYRUUAST-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.36, ALogP 1.46, HBA 6, HBD 0, PSA 98.34, QED 0.61
Compound (SMILES): Cc1cc(NC(c2cccnc2)c2ccc3cccnc3c2O)no1
InChIKey: IUJMZOWHMWOMAX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.36, ALogP 3.83, HBA 6, HBD 2, PSA 84.07, QED 0.59
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O
InChIKey: LDSYIVRGPURHHH-PTNGSMBKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.51, ALogP 2.79, HBA 6, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): Clc1ccc(-c2csc(N3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: LRFGGDVOFSSHGO-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 355.89, ALogP 4.79, HBA 4, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccco2)cc1
InChIKey: RLHZYLJDAVOZOG-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.58, ALogP 2.66, HBA 8, HBD 3, PSA 153.78, QED 0.41
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cc3sccc3n2CC)CC1
InChIKey: ZBFGFGATRRVIOV-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 348.52, ALogP 2.48, HBA 5, HBD 1, PSA 40.51, QED 0.78
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3cc(OC)c(OC)c(OC)c3)N2C1=S
InChIKey: MIXRCGVCFFHVIK-PBVYKCSPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.55, ALogP 3.66, HBA 5, HBD 1, PSA 67.03, QED 0.6
Compound (SMILES): CC(C)c1ccc(NC(S)=NNC(=O)c2cccs2)cc1
InChIKey: OWFWIARMXUZLHT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.46, ALogP 3.91, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): Cc1cccc(N=C(S)NCCc2ccc3c(c2)OCCO3)c1C
InChIKey: IVMYVAWIWOCGTR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.46, ALogP 3.82, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): CCOC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: LSNZNFBOKKDMSU-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 345.24, ALogP 3.59, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C
InChIKey: HXEHNYSFNSVPOV-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 441.51, ALogP 5.57, HBA 6, HBD 1, PSA 92.08, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCCc1c[nH]c2ccccc12
InChIKey: GGIUFEPHEKTDQX-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 359.88, ALogP 4.58, HBA 2, HBD 3, PSA 49.41, QED 0.35
Compound (SMILES): CN(C(=O)Cc1c[nH]c2ccccc12)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIKey: YXZBIUZOUDBGGB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.49, ALogP 4.28, HBA 4, HBD 2, PSA 83.66, QED 0.47
Compound (SMILES): CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1
InChIKey: UESILPVAVYLNDS-TUDONDPESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 566.66, ALogP 4.7, HBA 6, HBD 2, PSA 131.16, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(C)C(c2ccccc2O)NC(=O)N1
InChIKey: VPZWQRDTBPABFU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 276.29, ALogP 1.58, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): Cc1cc(C(=O)NC2CCCC2)c2ccccc2n1
InChIKey: QUZJWFNAUJTZHU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 254.33, ALogP 3.22, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SC)=C(C#N)C1CC(C)C
InChIKey: OBFUYCUGGCWHAH-SQFISAMPSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 294.42, ALogP 4.03, HBA 5, HBD 1, PSA 65.61, QED 0.78
Compound (SMILES): CC12CNCC(C)(CN(C3(O)C(=O)Nc4ccc(Br)cc43)C1)C2=O
InChIKey: WQKHMRDEDLDTLX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.27, ALogP 1.05, HBA 5, HBD 3, PSA 81.67, QED 0.66
Compound (SMILES): O=C(OC1CCCCC1=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: JJQRSXGTYUVFFK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.43, ALogP 3.16, HBA 5, HBD 1, PSA 89.54, QED 0.81
Compound (SMILES): CC(OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: XOONISWNQPOLLQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.39, ALogP 3.19, HBA 7, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1CCCCC1
InChIKey: XDXBZECTUCSCMV-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 292.43, ALogP 3.4, HBA 4, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): CC(=O)C(Sc1nc(NC(C)(C)C)nc(N(C)C)n1)C(C)=O
InChIKey: QIKFQVOICGBWED-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.44, ALogP 1.79, HBA 8, HBD 1, PSA 88.08, QED 0.63
Compound (SMILES): CCCCCc1nc2c(=O)n(C)c3ccccc3c2o1
InChIKey: SFMYXHZHBYETOR-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 270.33, ALogP 3.41, HBA 4, HBD 0, PSA 48.03, QED 0.68
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(F)cc1)CSC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: IOMYBJDOQFAAKF-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 488.57, ALogP 3.03, HBA 7, HBD 1, PSA 93.53, QED 0.59
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1
InChIKey: ALXMATZAXZKBOM-VAWYXSNFSA-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 394.43, ALogP 3.02, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): CCN1C(=O)/C(=C\N2CCN(c3ccc(F)cc3)CC2)SC1=S
InChIKey: SLEXBVZSAYQLSM-SDNWHVSQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.47, ALogP 2.67, HBA 5, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CCOC(=O)C(C#N)=C1CCN(Cc2ccccc2)CC1
InChIKey: HSTSIRUENGPGSB-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 284.36, ALogP 2.67, HBA 4, HBD 0, PSA 53.33, QED 0.48
Compound (SMILES): O=C(O)CC1(CC(=O)Nc2ccc(F)cc2F)CCCCC1
InChIKey: DOSZZUBQSRHSJF-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 311.33, ALogP 3.72, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): CN(C)C(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: HUSGONWAXDXNQV-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 326.78, ALogP 3.35, HBA 3, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)c(Cl)c1)NC1CCCC1
InChIKey: XZNTYMGDICXHBL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 316.18, ALogP 3.21, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C(NCc1csc(-c2cccs2)n1)C1CC1
InChIKey: UIGQYQRWMHDHDA-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 264.37, ALogP 2.9, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC)c1ccc(F)cc1
InChIKey: LAONCXNYXCZMKM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 489.55, ALogP 3.88, HBA 8, HBD 1, PSA 89.35, QED 0.32
Compound (SMILES): Cc1nc2cc(NC(=O)c3ccco3)ccc2n1C
InChIKey: UYVQBYCMHNJXDH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 255.28, ALogP 2.73, HBA 4, HBD 1, PSA 60.06, QED 0.77
Compound (SMILES): O=c1c2c3c(sc2nc(NCCO)n1Cc1ccco1)CCCCC3
InChIKey: NLBHOZDAJHYECL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.45, ALogP 2.77, HBA 7, HBD 2, PSA 80.29, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1nc2ncccn2n1
InChIKey: OXFARZFSCJGEPL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.35, ALogP 0.85, HBA 7, HBD 1, PSA 101.72, QED 0.75
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4nccs4)C3)ccc21
InChIKey: YRQSZXGVNNVJRR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.49, ALogP 1.63, HBA 8, HBD 1, PSA 114.51, QED 0.68
Compound (SMILES): Cc1cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)n2c2ccccc12
InChIKey: OYRQPOSAVKZOSM-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 497.6, ALogP 2.94, HBA 8, HBD 1, PSA 105.9, QED 0.41
Compound (SMILES): C(=C/c1ccco1)\c1nc2ccccc2[nH]1
InChIKey: LPLLNBVBHIZVJV-BQYQJAHWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.24, ALogP 3.33, HBA 2, HBD 1, PSA 41.82, QED 0.7
Compound (SMILES): CCCCOC(=O)c1cc(C)nc2ccc(Br)cc12
InChIKey: ZSHGZDRUCZVLKJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.2, ALogP 4.26, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2ccco2)C(C#N)=C(N)O1
InChIKey: DKXWGEJLERNXJL-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 302.33, ALogP 2.7, HBA 6, HBD 1, PSA 98.48, QED 0.84
Compound (SMILES): O=C(CC1CCS(=O)(=O)C1)Nc1cccnc1O
InChIKey: YHOVOADEKFPQCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.31, ALogP 0.55, HBA 5, HBD 2, PSA 96.36, QED 0.84
Compound (SMILES): N#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)NCCc1ccccc1
InChIKey: QDRCCHBMMLQUME-HMMYKYKNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.91, ALogP 4.86, HBA 3, HBD 2, PSA 81.99, QED 0.42
Compound (SMILES): C=C[S+]([O-])c1sc(Cl)c(N2CCOCC2)c1[N+](=O)[O-]
InChIKey: JMYKVYIOIYMTPA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.8, ALogP 2.4, HBA 6, HBD 0, PSA 78.67, QED 0.48
Compound (SMILES): O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCc1ccco1
InChIKey: NJIMUFXQJIESCA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.32, ALogP 1.56, HBA 6, HBD 1, PSA 81.54, QED 0.62
Compound (SMILES): CCOC1=NN(c2ccccc2)C(=O)/C1=C\N(C)C
InChIKey: IIBCQXTUIUEXHN-BENRWUELSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 259.31, ALogP 1.83, HBA 4, HBD 0, PSA 45.14, QED 0.78
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: SXPXBPXCXJOILO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.59, ALogP 3.54, HBA 4, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: DNSRQCRQLKJUCC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.62, ALogP 3.27, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC[n+]1cc(-c2ccccc2)nc(N2CCOCC2)n1.[I-]
InChIKey: XAGHRBDYDAMXHL-UHFFFAOYSA-M
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 271.34, ALogP 1.29, HBA 4, HBD 0, PSA 42.13, QED 0.79
Compound (SMILES): CC1(C)NCCN2C(=O)CSC21.Cl
InChIKey: VXPYQBMYEJDVJR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 186.28, ALogP 0.27, HBA 3, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2oc3ccccc3c2C)cc1
InChIKey: OFPUHAFPANSXOJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.39, ALogP 3.46, HBA 4, HBD 1, PSA 71.78, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CN2CCc3ccccc3C2)nc2c1c(=O)oc1ccccc12
InChIKey: LKXBUXGQCPFDRS-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 399.45, ALogP 3.65, HBA 5, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): O=C(Nc1cccc(-c2ccc(F)cc2)c1)C1CCCN(Cc2cccnc2)C1
InChIKey: MZNLASQIBYCHRD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.47, ALogP 4.74, HBA 3, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): S=C(NCc1ccccc1)Nc1cccc(Cl)c1
InChIKey: KHNANZQXGXUCGP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 276.79, ALogP 3.83, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): COc1ccc(CCNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)cc1OC
InChIKey: VWBBKGNQXJIZSQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.46, ALogP 2.49, HBA 8, HBD 1, PSA 100, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc[nH]2)c(OC)c1
InChIKey: RPKRJNCDCNTCIW-DHZHZOJOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.31, ALogP 2.58, HBA 4, HBD 2, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)COc1c(-c2ccco2)oc2ccccc2c1=O
InChIKey: ZXJRGRROEBDZEA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.24, ALogP 2.52, HBA 5, HBD 1, PSA 89.88, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIKey: IRDDKWBHRJUYFQ-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 244.27, ALogP 0.63, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: YSMJWKYXVVELMV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.47, ALogP 5.45, HBA 3, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): Cc1ccccc1N1CCN(C2CCCN(C(=O)c3cc(CC(C)C)nn3C)C2)CC1
InChIKey: RLRNLADUMOLTGS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 423.61, ALogP 3.35, HBA 5, HBD 0, PSA 44.61, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: IOJBBOQIPQPVEF-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 383.24, ALogP 1.96, HBA 5, HBD 1, PSA 84.3, QED 0.86
Compound (SMILES): CCCC1OC23CCCCC2C(C#N)(C#N)C1(C#N)C(=N)O3
InChIKey: GXTWAXDCKTXFAL-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 298.35, ALogP 2.62, HBA 6, HBD 1, PSA 113.68, QED 0.84
Compound (SMILES): Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1
InChIKey: SBLBFJIFFNKANF-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 368.44, ALogP 1.12, HBA 7, HBD 1, PSA 101.49, QED 0.87
Compound (SMILES): O=C(c1ccco1)N1CCN(C(c2ccc(Cl)cc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: GWNRIUBPBWOQGT-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 462.94, ALogP 3.52, HBA 7, HBD 0, PSA 80.29, QED 0.44
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccc3[nH]c(COc4ccccc4Cl)nc3c2)c(=O)n(-c2ccccc2)n1C
InChIKey: AEGVLJSLFJBPLD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 524, ALogP 4.39, HBA 7, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): CCOC(=O)C1(CCC(C)C)CC(CSc2nc3ccccc3[nH]2)OC1=O
InChIKey: TUQCHRGLROOUSM-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 390.51, ALogP 3.96, HBA 6, HBD 1, PSA 81.28, QED 0.42
Compound (SMILES): CCOC(=O)NC(N=C(S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl
InChIKey: WRYKDVKNCSDFIN-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 415.69, ALogP 3.73, HBA 5, HBD 3, PSA 105.86, QED 0.17
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN=C1SCc1cccnc1
InChIKey: VVGBAVHCIBTZMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.5, ALogP 3.53, HBA 5, HBD 0, PSA 62.63, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CCCC4)c(OC)c1
InChIKey: ZXMMRNFSPTWYMX-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 425.51, ALogP 3.23, HBA 8, HBD 2, PSA 112.25, QED 0.46
Compound (SMILES): OCCn1c(C(F)(F)F)nc2ccccc21
InChIKey: YJDGCKQTFGITHQ-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 230.19, ALogP 2.05, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1
InChIKey: NZGSLSKOMBMYGE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.47, ALogP 2.45, HBA 4, HBD 2, PSA 103.78, QED 0.8
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3ccc(OC)cc3OC)s2)cc1
InChIKey: JPIZJRZOZVFSEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.45, ALogP 3.41, HBA 7, HBD 1, PSA 82.57, QED 0.67
Compound (SMILES): COCCN(CCOC)C(=O)CCn1c(=O)oc2ccccc21
InChIKey: PBWWCVFXBAGTBY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.36, ALogP 1.11, HBA 6, HBD 0, PSA 73.91, QED 0.69
Compound (SMILES): CC(C)NC(=O)CN1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1
InChIKey: ZKVHIFHOZRHCDO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.57, ALogP 3.29, HBA 5, HBD 1, PSA 78.68, QED 0.57
Compound (SMILES): Oc1ncc(-c2ccccc2)c(O)n1
InChIKey: UIKIQOAXFYAWPW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 188.19, ALogP 1.55, HBA 4, HBD 2, PSA 66.24, QED 0.71
Compound (SMILES): COc1cccc(-c2nc3n(n2)C(c2ccccc2Cl)C(C(N)=O)=C(C)N3)c1
InChIKey: RPMFLVGBNSEDRZ-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 395.85, ALogP 3.38, HBA 6, HBD 2, PSA 95.06, QED 0.71