lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)cnc21
InChIKey: IKLKSTLNLYYCEX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.9, ALogP 4.03, HBA 7, HBD 0, PSA 74.83, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2cccs2)cn1
InChIKey: KYPSHZCQLRONKR-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 234.28, ALogP 2.4, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C(CC(NC(=O)C(F)(F)F)c1ccccc1)Nc1nnc(CCc2ccccc2)s1
InChIKey: OMWMLWRHUIHMQO-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 448.47, ALogP 4.07, HBA 5, HBD 2, PSA 83.98, QED 0.54
Compound (SMILES): COc1ccc(C(Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: ASUMFZVKBIBPGG-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.46, ALogP 7.16, HBA 5, HBD 1, PSA 56.79, QED 0.28
Compound (SMILES): COC(=O)C(CCSC)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: ZETWAMSVKSUKIE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.47, ALogP 2.61, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(=O)n(CC(=O)N3CCCc4ccccc43)nc12
InChIKey: NTBHQUPNUOZHMS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.42, ALogP 1.33, HBA 7, HBD 0, PSA 81.61, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)NCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1
InChIKey: JLYMYQNURQIFEQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.91, ALogP 4.28, HBA 4, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccccc4F)oc3C)CC2)cc1OC
InChIKey: YIEARLMMTQQPAD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 481.57, ALogP 4.38, HBA 6, HBD 1, PSA 76.83, QED 0.49
Compound (SMILES): O=C(Nc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccccc1
InChIKey: MKYZUSZAPBTQSH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.84, ALogP 5.45, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCCCn3ccnc3)c2)cc1
InChIKey: DQOXDNAAMXCTPB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.48, ALogP 3.56, HBA 4, HBD 2, PSA 79.78, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F
InChIKey: LJPVGRXREURSLU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 476.48, ALogP 3.26, HBA 5, HBD 1, PSA 82.61, QED 0.61
Compound (SMILES): Cc1cccc(OCc2nc3ccccc3c(=O)n2N)c1
InChIKey: HHKJDAAFHGGEJN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.32, ALogP 2, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIKey: FQIJCZVMFMFGEF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.3, ALogP 2.19, HBA 4, HBD 1, PSA 60.33, QED 0.91
Compound (SMILES): COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2S(=O)(=O)c1ccc(C)cc1
InChIKey: XSNZHOFTLCPYOS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.64, ALogP 5.97, HBA 6, HBD 0, PSA 46.61, QED 0.37
Compound (SMILES): C=CCn1c(S)nnc1CCC(O)CCCCC
InChIKey: RMPISHCXCLWLTE-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 269.41, ALogP 2.63, HBA 5, HBD 2, PSA 50.94, QED 0.41
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2
InChIKey: PYFDDPNNOKGZPD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.47, ALogP 4.55, HBA 5, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): S=C(NC1CC2CCC1C2)N1CCN(c2ncccn2)CC1
InChIKey: FSRZQVBKGFMZNG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.46, ALogP 1.66, HBA 4, HBD 1, PSA 44.29, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)C2CC2)sc1C(=O)N1CCCCC1
InChIKey: NJEDZJRAVIOQJA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.39, ALogP 2.43, HBA 4, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): COCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: CJSIFROUWBLOSA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.49, ALogP 2.7, HBA 7, HBD 0, PSA 75.63, QED 0.6
Compound (SMILES): Cn1c(NC(=O)c2cc(Br)ccc2Cl)cc(=O)n(C)c1=O
InChIKey: TVAJNCLGGXLZLZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.61, ALogP 1.75, HBA 5, HBD 1, PSA 73.1, QED 0.87
Compound (SMILES): O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(F)cc1F
InChIKey: RVMHYPWGQHKIIF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 359.28, ALogP 2.87, HBA 5, HBD 1, PSA 85.61, QED 0.57
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCCC1
InChIKey: HCLWWSKXRGPVDL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.33, ALogP 3.16, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: YLYSSZBEAAYGEV-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 478.48, ALogP 2.94, HBA 7, HBD 0, PSA 89.92, QED 0.41
Compound (SMILES): COC(=O)C(CCSC)NC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C
InChIKey: HTSWWJFXGODIMJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.56, ALogP 2.36, HBA 5, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)N=C2C)c(OC)c1
InChIKey: OMDPRYHHYKPUPC-YBEGLDIGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.36, ALogP 3.42, HBA 6, HBD 0, PSA 94.27, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)c1ccccc1
InChIKey: NRWDBDQKLBCTMY-ZHACJKMWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.29, ALogP 3.03, HBA 5, HBD 0, PSA 86.51, QED 0.27
Compound (SMILES): CC(C)C[C@H](N)c1nnc(SCc2ccc(Cl)cc2)o1.Cl
InChIKey: LRBJHYMPRHZIKC-YDALLXLXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.84, ALogP 4.06, HBA 5, HBD 1, PSA 64.94, QED 0.81
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccccc1
InChIKey: MQOBLGHESXFRAZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.37, ALogP 3.22, HBA 1, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): Br.Cc1nc2ccc(NC3=NCCCCC3)cc2s1
InChIKey: UXJFVAXBHIEHBE-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 259.38, ALogP 3.99, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccccn3)c3ccccc3n2)o1
InChIKey: FPNSRMOJAIQDLY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): N#Cc1cc2c(nc1S(=O)(=O)Cc1ccccc1)CCCC2
InChIKey: DGFQHJNXBZTLQU-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 312.39, ALogP 2.81, HBA 4, HBD 0, PSA 70.82, QED 0.87
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)NC2CCSC2=O)cc1
InChIKey: WKPMYDWYOCEELG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.39, ALogP 2.04, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCCO3)c(C(F)(F)F)oc2cc(O)cc(O)c12
InChIKey: WRHCXHSYKVXVMV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.27, ALogP 3.66, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: KEJDRIKZDVJSIF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.83, ALogP 0.58, HBA 9, HBD 1, PSA 117.22, QED 0.6
Compound (SMILES): O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl
InChIKey: GQSJCRLCUJUQDX-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 498.79, ALogP 5.52, HBA 6, HBD 2, PSA 97.16, QED 0.21
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(F)cc3F)cc2)N1
InChIKey: IBLLLBVKWOGDOM-QPEQYQDCSA-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 380.33, ALogP 1.91, HBA 5, HBD 2, PSA 101.57, QED 0.48
Compound (SMILES): Cc1nnc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)s1
InChIKey: UFHAVBUQMXBFLZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.5, ALogP 0.91, HBA 11, HBD 1, PSA 116.7, QED 0.62
Compound (SMILES): COCCNc1oc(/C=C/c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: BHKCYSMZQPCBLB-FMIVXFBMSA-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 402.45, ALogP 3.88, HBA 6, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1
InChIKey: JXCZXKMJBLPFEY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 281.36, ALogP 3.5, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2c1
InChIKey: KSKSYYLLOPUBRK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.47, ALogP 1.85, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): CC(C)COc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: KRWCJEOQWFWVNY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.32, ALogP 4.03, HBA 5, HBD 0, PSA 61.29, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OCc1cccc(Br)c1
InChIKey: UZAFETZFNNOCSO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.2, ALogP 2.92, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: MBXYNZCCXJORCB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.9, ALogP 5.39, HBA 6, HBD 1, PSA 86.75, QED 0.39
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCCC3
InChIKey: BLZQQVKNGJZWIC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.48, ALogP 3.97, HBA 5, HBD 2, PSA 82, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12
InChIKey: UBJGTVXAFAIJDS-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 282.68, ALogP 2.61, HBA 4, HBD 1, PSA 76.74, QED 0.88
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: KTZWEMWLWVEZTN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.4, ALogP 5.09, HBA 4, HBD 2, PSA 80.57, QED 0.49
Compound (SMILES): Cc1ccc(-n2ncc3c(SCc4ccccn4)ncnc32)c(C)c1
InChIKey: UUFHLQAYRSNGID-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 347.45, ALogP 4.12, HBA 6, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): CC(C)CC(CO)N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CCC1=O
InChIKey: GXQWAGOOFFWKKB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.53, ALogP 3.07, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)Nc3ccccn3)c(=O)oc2c1
InChIKey: BQHCBHGIMFAGFX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.38, ALogP 3.29, HBA 5, HBD 1, PSA 75.44, QED 0.72
Compound (SMILES): Cc1cc(C)c2nc(N3CCC(C(=O)NCc4cccnc4)CC3)sc2c1
InChIKey: GRJAVYYBACWQCK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.52, ALogP 3.84, HBA 5, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(OC)c2)cc1
InChIKey: BUPVAZKKBHVQSX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.44, ALogP 2.29, HBA 9, HBD 0, PSA 89.51, QED 0.47
Compound (SMILES): c1cc2ccc3ccc(-n4cnnn4)c4ccc(c1)c2c34
InChIKey: YREQSECNSOIWKW-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 270.3, ALogP 3.56, HBA 4, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): O=C1CC(N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: QSZNTMGNNWXSBG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.84, ALogP 2.93, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(CC(=O)c2oc3cc(O)ccc3c2C)o1
InChIKey: QLROMLCJNZEAIL-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 328.32, ALogP 3.64, HBA 6, HBD 1, PSA 89.88, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1-n1c(N)c(C(N)=O)sc1=S
InChIKey: ONOCJCOSMAGQNK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.81, ALogP 2.61, HBA 6, HBD 2, PSA 83.27, QED 0.85
Compound (SMILES): N#CC1=C(N)Oc2cc(O)c(Cl)cc2C1c1cccnc1
InChIKey: XIPOXJOACUXSOU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.72, ALogP 2.66, HBA 5, HBD 2, PSA 92.16, QED 0.84
Compound (SMILES): Cc1cc(C)n(-c2nc(NCCC(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: ZWCBZUNOLAAIAS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 399.56, ALogP 4.8, HBA 7, HBD 1, PSA 64.86, QED 0.67
Compound (SMILES): COCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1
InChIKey: JBKADAZAQBLLOT-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 374.4, ALogP 0.52, HBA 9, HBD 0, PSA 89.51, QED 0.56
Compound (SMILES): CCN(CC)CC(=O)c1c[nH]c2ccc(C)cc12
InChIKey: AGEDXJOYWDYTTN-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 244.34, ALogP 3, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1
InChIKey: MVPRPHAFDAFJPH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.41, ALogP 2.78, HBA 6, HBD 1, PSA 71.26, QED 0.75
Compound (SMILES): O=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1
InChIKey: NQIUCXYOCUKXRR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.21, ALogP 3.52, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): Cc1cc(C)n(CCNC(=O)c2cc(COc3ccc4ncccc4c3)on2)n1
InChIKey: HPVPUTHVFQGRTQ-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 391.43, ALogP 3.05, HBA 7, HBD 1, PSA 95.07, QED 0.52
Compound (SMILES): Cn1c(=O)n(C)c2cc(NC(=O)c3ccccc3NS(C)(=O)=O)ccc21
InChIKey: WHKQJVWCVYSITM-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 374.42, ALogP 1.5, HBA 6, HBD 2, PSA 102.2, QED 0.72
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)OC(C)C)nc2cccnc21
InChIKey: KETDAUTXUMDECT-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 357.44, ALogP 3.47, HBA 7, HBD 0, PSA 66.24, QED 0.5
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccc(Cl)cc1Cl
InChIKey: OBGXZGAQYJHMLA-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 442.35, ALogP 4.72, HBA 5, HBD 2, PSA 63.17, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CCOc2ccc(F)cc2)no1
InChIKey: ROHUPZWQDJRIOG-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 264.26, ALogP 2.53, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCOCC3)s2)cc1
InChIKey: KWLHWHICKABBEW-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 422.53, ALogP 2.53, HBA 8, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): COC(=O)CNc1ccc2c(c1)OCO2
InChIKey: OBXAWNJYVSCLBR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 209.2, ALogP 1, HBA 5, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(CCCn3ccnc3)C2=O)cc1
InChIKey: BSLDJRWUBBOFPM-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.42, ALogP 2.04, HBA 5, HBD 1, PSA 59.39, QED 0.64
Compound (SMILES): N#CCCN1CCCN(CCC#N)CCN(CCC#N)CCCN(CCC#N)CC1
InChIKey: QZNUDSSYXIZLKI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.59, ALogP 1.64, HBA 8, HBD 0, PSA 108.12, QED 0.59
Compound (SMILES): Oc1nc(COc2ccccc2)nc2ccccc12
InChIKey: SEGUYJLINGHDJK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 2.91, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(c2ccccn2)CC1
InChIKey: AAJJHYDKLWTJCD-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 375.43, ALogP 2.19, HBA 6, HBD 0, PSA 63.49, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)Cc2ncc(C(F)(F)F)cc2Cl)cc1Cl
InChIKey: CAKUULOOMQINFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.17, ALogP 4.9, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)cc1
InChIKey: YYOCLLREEJNSSS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 382.24, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): Cc1cc(-c2nn(-c3ccccc3F)cc2CNCCc2cnccn2)c(C)s1
InChIKey: JZACOXWLVXJUOM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 407.52, ALogP 4.48, HBA 6, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): Cc1ccc(C)n1-c1ccc(N2CCOCC2)c(Br)c1
InChIKey: CIMUXUDOSKCSLQ-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 335.25, ALogP 3.69, HBA 3, HBD 0, PSA 17.4, QED 0.83
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccc(S(=O)(=O)NC5CC5)cc4)nc3)[nH]c2cc1C
InChIKey: MJJZLSVPCYSHOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 507.64, ALogP 4.41, HBA 6, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(O)nn3)s2)ccc1Br
InChIKey: QYPCTZJCESNSCJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.4, ALogP 3.24, HBA 7, HBD 2, PSA 112.49, QED 0.54
Compound (SMILES): CCCN(CCO)Cc1ccc(F)c(Br)c1
InChIKey: UHYCIVZZCRRYBX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 290.18, ALogP 2.79, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)C(c2ccccc2)N(C)C)cc1Cl
InChIKey: VZRHZZJQPVOEMN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.81, ALogP 3.89, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CN(CCc1ccccn1)C(S)=Nc1ccc(Cl)cc1Cl
InChIKey: NRQGOIMCHGMMFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.28, ALogP 4.48, HBA 2, HBD 1, PSA 28.49, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc1n2CCN(CC2CCCO2)C1
InChIKey: PHPVAMBUKIDZHF-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 302.33, ALogP 1.94, HBA 6, HBD 0, PSA 73.43, QED 0.64
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: AHWGELOLRNHFKA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.76, ALogP 3.93, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCOC(=O)Cc1csc(Nc2ccc(Cl)cc2)n1
InChIKey: LECABASQVIMJIL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.78, ALogP 3.65, HBA 5, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC(C(=O)NC1CCCCC1)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: ZPDNERUPJPVOLW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 253.39, ALogP 1.07, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CCCC(=O)Nc1nc2ccc3nc(C)sc3c2s1
InChIKey: UOMQKWRCJQBGPL-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 291.4, ALogP 3.95, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)N1CCc2ccccc21
InChIKey: FGKAGTYQSDYKHX-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 448.55, ALogP 3.13, HBA 8, HBD 1, PSA 83.48, QED 0.58
Compound (SMILES): Nc1c(C(=O)c2ccccc2)oc2ccc([N+](=O)[O-])cc12
InChIKey: WFHQUIDYYGWVLY-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 282.25, ALogP 3.15, HBA 5, HBD 1, PSA 99.37, QED 0.45
Compound (SMILES): CC(C)S(=O)(=O)c1csc(C(=O)Nc2ccc(F)cc2)c1N
InChIKey: VERYOEOUKLEWHD-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 342.42, ALogP 2.9, HBA 5, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): COc1ccc(-n2nnnc2/C=C\Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: GWOHEBLWGBICRF-NXVVXOECSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 397.44, ALogP 3.98, HBA 7, HBD 1, PSA 81.93, QED 0.48